Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-72321.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= 72323. 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 9-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=n-hexane) ---------------------------------------------------------------------- 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=142,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97166 7.89978 6.63114 F -2.05993 10.78153 2.89432 F 2.3083 9.61732 -0.08808 O 1.10034 8.4086 4.38727 N 1.14965 11.12238 5.07888 N 2.15147 10.82062 5.92832 N 2.79956 12.42762 4.47492 N -0.47656 7.36109 6.4844 N 3.71617 4.29242 12.07505 C 3.11411 11.6292 5.52923 C 1.55847 12.07441 4.2157 C -0.09045 10.38174 5.12064 C -0.0554 9.16697 4.15751 C -1.33228 8.29039 4.34741 C -1.29339 7.06246 3.42793 C -1.45744 7.84184 5.77999 C -2.20119 7.22706 8.01188 C -0.87526 7.01229 7.75969 C 2.94502 4.75703 11.34792 C 0.1107 6.44379 8.69677 C -0.14125 6.40317 10.07316 C 0.7825 5.84914 10.94488 C 1.98311 5.33245 10.44564 C 2.25024 5.37869 9.0739 C 1.31796 5.93167 8.20873 C 0.03108 9.67423 2.72296 C 1.14776 9.3922 1.93775 C 1.22757 9.90081 0.64993 C 0.23268 10.69341 0.09935 C -0.88565 10.98252 0.8746 C -0.96455 10.47133 2.15874 H 4.07658 11.6491 6.01915 H 0.92192 12.46841 3.4348 H 1.04798 8.05984 5.29268 H -2.20537 8.90238 4.10361 H -2.75856 7.00662 8.90971 H -1.0579 6.82673 10.47044 H 0.58861 5.82072 12.0112 H 3.18473 4.97951 8.69585 H 1.51427 5.96669 7.14335 H 1.9513 8.78951 2.34107 H 0.34108 11.07126 -0.91009 H -1.69658 11.59719 0.50177 H -0.92033 11.045 4.86769 H -0.20574 10.03861 6.1508 H -0.39399 6.47938 3.63417 H -2.17099 6.43322 3.5932 H -1.27807 7.37072 2.38004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.738 estimate D2E/DX2 ! ! R2 R(1,17) 1.7183 estimate D2E/DX2 ! ! R3 R(2,31) 1.3554 estimate D2E/DX2 ! ! R4 R(3,28) 1.339 estimate D2E/DX2 ! ! R5 R(4,13) 1.4013 estimate D2E/DX2 ! ! R6 R(4,34) 0.9717 estimate D2E/DX2 ! ! R7 R(5,6) 1.3477 estimate D2E/DX2 ! ! R8 R(5,11) 1.3485 estimate D2E/DX2 ! ! R9 R(5,12) 1.445 estimate D2E/DX2 ! ! R10 R(6,10) 1.319 estimate D2E/DX2 ! ! R11 R(7,10) 1.3594 estimate D2E/DX2 ! ! R12 R(7,11) 1.3162 estimate D2E/DX2 ! ! R13 R(8,16) 1.2998 estimate D2E/DX2 ! ! R14 R(8,18) 1.3809 estimate D2E/DX2 ! ! R15 R(9,19) 1.1573 estimate D2E/DX2 ! ! R16 R(10,32) 1.0802 estimate D2E/DX2 ! ! R17 R(11,33) 1.0818 estimate D2E/DX2 ! ! R18 R(12,13) 1.5507 estimate D2E/DX2 ! ! R19 R(12,44) 1.0921 estimate D2E/DX2 ! ! R20 R(12,45) 1.0919 estimate D2E/DX2 ! ! R21 R(13,14) 1.5604 estimate D2E/DX2 ! ! R22 R(13,26) 1.5241 estimate D2E/DX2 ! ! R23 R(14,15) 1.5345 estimate D2E/DX2 ! ! R24 R(14,16) 1.5064 estimate D2E/DX2 ! ! R25 R(14,35) 1.0937 estimate D2E/DX2 ! ! R26 R(15,46) 1.0915 estimate D2E/DX2 ! ! R27 R(15,47) 1.0924 estimate D2E/DX2 ! ! R28 R(15,48) 1.0924 estimate D2E/DX2 ! ! R29 R(17,18) 1.3667 estimate D2E/DX2 ! ! R30 R(17,36) 1.0795 estimate D2E/DX2 ! ! R31 R(18,20) 1.4743 estimate D2E/DX2 ! ! R32 R(19,23) 1.4389 estimate D2E/DX2 ! ! R33 R(20,21) 1.3999 estimate D2E/DX2 ! ! R34 R(20,25) 1.3993 estimate D2E/DX2 ! ! R35 R(21,22) 1.3857 estimate D2E/DX2 ! ! R36 R(21,37) 1.0851 estimate D2E/DX2 ! ! R37 R(22,23) 1.3992 estimate D2E/DX2 ! ! R38 R(22,38) 1.0842 estimate D2E/DX2 ! ! R39 R(23,24) 1.3983 estimate D2E/DX2 ! ! R40 R(24,25) 1.3869 estimate D2E/DX2 ! ! R41 R(24,39) 1.0842 estimate D2E/DX2 ! ! R42 R(25,40) 1.0839 estimate D2E/DX2 ! ! R43 R(26,27) 1.3939 estimate D2E/DX2 ! ! R44 R(26,31) 1.3946 estimate D2E/DX2 ! ! R45 R(27,28) 1.3869 estimate D2E/DX2 ! ! R46 R(27,41) 1.0824 estimate D2E/DX2 ! ! R47 R(28,29) 1.3861 estimate D2E/DX2 ! ! R48 R(29,30) 1.3911 estimate D2E/DX2 ! ! R49 R(29,42) 1.0833 estimate D2E/DX2 ! ! R50 R(30,31) 1.3844 estimate D2E/DX2 ! ! R51 R(30,43) 1.0837 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4161 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.6126 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6432 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3284 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.829 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.3889 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.3175 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.0877 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.204 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.625 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1697 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.4417 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.7376 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.8203 estimate D2E/DX2 ! ! A15 A(5,12,13) 111.3568 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.5216 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.1972 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.4325 estimate D2E/DX2 ! ! A19 A(13,12,45) 110.0105 estimate D2E/DX2 ! ! A20 A(44,12,45) 109.2172 estimate D2E/DX2 ! ! A21 A(4,13,12) 109.9239 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.5438 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.7179 estimate D2E/DX2 ! ! A24 A(12,13,14) 110.2427 estimate D2E/DX2 ! ! A25 A(12,13,26) 108.9765 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.3626 estimate D2E/DX2 ! ! A27 A(13,14,15) 110.8463 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.5485 estimate D2E/DX2 ! ! A29 A(13,14,35) 108.1653 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4924 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.5369 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.1963 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.5801 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.4809 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4465 estimate D2E/DX2 ! ! A36 A(46,15,47) 109.0055 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.6894 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.598 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.8535 estimate D2E/DX2 ! ! A40 A(1,16,14) 121.8838 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.2522 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.3813 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.1134 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.4846 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.2571 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.4264 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3099 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.0506 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.7662 estimate D2E/DX2 ! ! A50 A(21,20,25) 119.1829 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.6745 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.046 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.267 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.6841 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.6627 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6504 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.8394 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.044 estimate D2E/DX2 ! ! A59 A(22,23,24) 120.1162 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.7851 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6404 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.5744 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.5527 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.161 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.2853 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.553 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.0413 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.3648 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.6666 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.8331 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.4954 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7228 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.7807 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4964 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3266 estimate D2E/DX2 ! ! A76 A(28,29,42) 119.8538 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.8195 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.0781 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.8504 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.0715 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.2214 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.7071 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.0672 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8876 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1571 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0935 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.7739 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.446 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0343 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 63.3515 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -58.5767 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -178.6131 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.5829 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 175.9384 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.7315 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.462 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -175.5098 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.6836 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.096 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.4691 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.6524 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 83.205 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -39.2299 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -157.0466 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.2701 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.3449 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.149 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7573 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.519 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.6843 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2871 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.1236 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6517 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.7762 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 51.1057 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 173.2129 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -65.5225 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 173.0142 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.8786 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 56.386 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -66.3561 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 55.7511 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 177.0157 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -56.6885 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 64.9162 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -176.791 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -178.429 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -56.8243 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 61.4685 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 61.1359 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -177.2594 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -58.9666 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.3269 estimate D2E/DX2 ! ! D49 D(4,13,26,31) -179.941 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.3287 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.2854 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -122.4799 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.906 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.7048 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.8254 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.0034 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -64.5178 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 55.6028 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 175.7741 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.986 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -62.8934 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2778 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.6343 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.6189 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -101.9652 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.7816 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.3605 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -163.8927 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7093 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.763 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.6285 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.4252 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 163.0842 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -17.0928 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.9063 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 161.9167 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.042 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.2513 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.782 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9247 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2319 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.4021 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5944 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7716 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.4006 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7979 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.3161 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.0813 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9663 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1746 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5628 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2289 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8495 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0268 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3592 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7645 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0297 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6596 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8454 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2155 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.8313 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.3709 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1085 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.0936 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -1.5772 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.6514 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.2637 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0351 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9546 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1852 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.8486 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.0116 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9709 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0995 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.1108 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7606 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0344 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.928 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9032 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.0591 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.3474 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.1078 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.616 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.8556 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971661 7.899777 6.631143 2 9 0 -2.059933 10.781526 2.894321 3 9 0 2.308302 9.617316 -0.088077 4 8 0 1.100341 8.408598 4.387265 5 7 0 1.149646 11.122385 5.078878 6 7 0 2.151471 10.820616 5.928322 7 7 0 2.799558 12.427616 4.474923 8 7 0 -0.476560 7.361086 6.484403 9 7 0 3.716165 4.292418 12.075046 10 6 0 3.114108 11.629203 5.529228 11 6 0 1.558469 12.074407 4.215695 12 6 0 -0.090450 10.381743 5.120639 13 6 0 -0.055399 9.166971 4.157509 14 6 0 -1.332280 8.290386 4.347411 15 6 0 -1.293388 7.062461 3.427925 16 6 0 -1.457435 7.841842 5.779990 17 6 0 -2.201185 7.227056 8.011876 18 6 0 -0.875264 7.012293 7.759687 19 6 0 2.945024 4.757031 11.347915 20 6 0 0.110701 6.443789 8.696765 21 6 0 -0.141246 6.403169 10.073161 22 6 0 0.782503 5.849142 10.944876 23 6 0 1.983113 5.332447 10.445643 24 6 0 2.250243 5.378687 9.073903 25 6 0 1.317961 5.931667 8.208734 26 6 0 0.031079 9.674229 2.722957 27 6 0 1.147760 9.392196 1.937750 28 6 0 1.227573 9.900815 0.649931 29 6 0 0.232680 10.693405 0.099347 30 6 0 -0.885646 10.982524 0.874604 31 6 0 -0.964553 10.471332 2.158738 32 1 0 4.076584 11.649104 6.019153 33 1 0 0.921923 12.468405 3.434803 34 1 0 1.047976 8.059836 5.292678 35 1 0 -2.205374 8.902380 4.103613 36 1 0 -2.758561 7.006616 8.909713 37 1 0 -1.057900 6.826727 10.470445 38 1 0 0.588612 5.820720 12.011197 39 1 0 3.184731 4.979505 8.695848 40 1 0 1.514273 5.966692 7.143352 41 1 0 1.951299 8.789506 2.341068 42 1 0 0.341078 11.071262 -0.910093 43 1 0 -1.696581 11.597194 0.501774 44 1 0 -0.920325 11.044997 4.867692 45 1 0 -0.205740 10.038608 6.150800 46 1 0 -0.393991 6.479379 3.634166 47 1 0 -2.170989 6.433223 3.593199 48 1 0 -1.278072 7.370722 2.380045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806201 0.000000 3 F 8.716414 5.415862 0.000000 4 O 4.677081 4.224571 4.790496 0.000000 5 N 5.457096 3.897419 5.505010 2.800964 0.000000 6 N 5.939002 5.190627 6.137555 3.049190 1.347692 7 N 7.645756 5.368665 5.381458 4.364347 2.188744 8 N 2.556805 5.205302 7.486222 2.825223 4.332138 9 N 9.347520 12.639523 13.352085 9.104254 10.108503 10 C 7.222148 5.867878 6.020891 3.966312 2.078170 11 C 6.616948 4.063300 5.012185 3.698307 1.348543 12 C 4.091840 2.999197 5.785247 2.418496 1.445037 13 C 4.028552 2.867157 4.880051 1.401304 2.474813 14 C 2.838235 2.974345 5.889663 2.435818 3.836042 15 C 3.711914 3.834549 5.644619 2.909013 5.017673 16 C 1.738016 4.163152 7.194949 2.967004 4.248575 17 C 1.718316 6.232462 9.573821 5.043205 5.916429 18 C 2.540890 6.267563 8.860510 4.150411 5.308470 19 C 8.193409 11.524209 12.442255 8.073874 9.112735 20 C 3.985932 7.562802 9.595529 4.838559 6.004813 21 C 4.700912 8.624796 10.935346 6.155704 6.991442 22 C 6.075125 9.859984 11.758114 7.046566 7.896317 23 C 6.759540 10.151904 11.376516 6.851710 7.938527 24 C 6.292158 9.271220 10.095109 5.698001 7.082486 25 C 4.976254 7.948225 9.132462 4.559185 6.063653 26 C 5.238229 2.372299 3.618134 2.348417 2.983071 27 C 6.420661 3.624163 2.345530 2.640045 3.586118 28 C 7.577111 4.076841 1.339030 4.026235 4.594984 29 C 7.793364 3.616036 2.345485 4.935526 5.081395 30 C 6.855110 2.344911 3.604421 4.786233 4.673103 31 C 5.535683 1.355419 4.060677 3.672192 3.663458 32 H 8.006856 6.940757 6.674821 4.692756 3.119057 33 H 6.800658 3.468306 4.739350 4.173853 2.136963 34 H 4.239645 4.776904 5.741663 0.971674 3.071686 35 H 2.825034 2.239359 6.201183 3.354405 4.139532 36 H 2.456630 7.136033 10.651248 6.108127 6.847549 37 H 4.422008 8.604775 11.428083 6.645705 7.238434 38 H 6.778127 10.711761 12.797027 8.067423 8.745253 39 H 7.119843 9.737950 9.971698 5.887890 7.413435 40 H 4.911495 7.349275 8.139478 3.705437 5.565624 41 H 6.590288 4.512673 2.591036 2.248587 3.685183 42 H 8.826256 4.508034 2.580628 5.977312 6.043523 43 H 7.270893 2.553746 4.506321 5.752126 5.410761 44 H 4.148511 2.293974 6.084567 3.356263 2.082155 45 H 3.529256 3.820290 6.739546 2.733649 2.039770 46 H 4.200450 4.672387 5.568135 2.553835 5.101717 47 H 3.467126 4.405508 6.614702 3.903107 5.934821 48 H 4.606515 3.536859 4.899070 3.280696 5.220392 6 7 8 9 10 6 N 0.000000 7 N 2.261600 0.000000 8 N 4.379968 6.359299 0.000000 9 N 9.102080 11.170653 7.632231 0.000000 10 C 1.318999 1.359398 5.658805 9.850818 0.000000 11 C 2.203800 1.316153 5.612822 11.268736 2.084128 12 C 2.423050 3.599263 3.336660 9.996698 3.462989 13 C 3.277285 4.345496 2.975405 10.033611 4.241459 14 C 4.586705 5.848506 2.482456 10.059169 5.684607 15 C 5.678272 6.828858 3.177805 10.370220 6.685554 16 C 4.681805 6.391753 1.299785 8.887760 5.941884 17 C 6.016684 8.035129 2.307698 7.754772 7.334492 18 C 5.197918 7.322548 1.380931 6.863036 6.496606 19 C 8.171216 10.300342 6.491694 1.157257 9.006245 20 C 5.566474 7.801288 2.465939 5.388928 6.778072 21 C 6.476888 8.733989 3.729507 4.831401 7.652195 22 C 7.194125 9.444846 4.875144 3.508140 8.256799 23 C 7.110171 9.309001 5.084957 2.596167 8.068421 24 C 6.286416 8.434439 4.250985 3.512231 7.237398 25 C 5.458648 7.637659 2.869993 4.835999 6.547352 26 C 4.010565 4.279603 4.444863 11.401987 4.604579 27 C 4.355742 4.287127 5.237927 11.634827 4.665773 28 C 5.437006 4.846279 6.587515 12.968441 5.509435 29 C 6.137988 5.361158 7.237148 14.018726 6.217874 30 C 5.898335 5.350824 6.689694 13.834164 6.171041 31 C 4.903200 4.833249 5.350060 12.586551 5.416304 32 H 2.097785 2.149773 6.271736 9.535438 1.080177 33 H 3.231816 2.146864 6.110689 12.219180 3.145878 34 H 3.040337 4.776428 2.057345 8.204461 4.131009 35 H 5.098165 6.133066 3.321528 10.948065 6.145310 36 H 6.895194 8.941325 3.348926 7.701187 8.202697 37 H 6.847050 9.066213 4.063499 5.638188 8.055126 38 H 8.027631 10.263273 5.835475 3.481576 9.062700 39 H 6.545640 8.569651 4.895658 3.489053 7.365525 40 H 5.044095 7.107462 2.518326 5.654479 6.101549 41 H 4.127211 4.302177 5.010200 10.866871 4.424971 42 H 7.078437 6.073073 8.313393 15.031892 7.033196 43 H 6.697612 6.057291 7.431347 14.717275 6.958380 44 H 3.257486 3.987911 4.047454 10.910560 4.129840 45 H 2.493487 4.189002 2.711781 9.137654 3.733328 46 H 5.530720 6.803466 2.984640 9.639743 6.512964 47 H 6.586780 7.836869 3.477223 10.544352 7.660200 48 H 6.021113 6.825522 4.181898 11.331876 6.880644 11 12 13 14 15 11 C 0.000000 12 C 2.530409 0.000000 13 C 3.325829 1.550651 0.000000 14 C 4.763674 2.552214 1.560413 0.000000 15 C 5.820075 3.915351 2.548308 1.534525 0.000000 16 C 5.427458 2.958799 2.520737 1.506366 2.483255 17 C 7.214070 4.771426 4.819109 3.913307 4.675874 18 C 6.641380 4.351287 4.276740 3.672331 4.352184 19 C 10.311891 8.923590 8.952768 8.932356 9.273909 20 C 7.340292 5.323215 5.296051 4.940546 5.487704 21 C 8.328378 6.352882 6.530001 6.145272 6.776523 22 C 9.199887 7.431572 7.601212 7.345647 7.892149 23 C 9.189483 7.625662 7.641972 7.545175 7.935791 24 C 8.301410 6.792474 6.621028 6.606980 6.875281 25 C 7.330447 5.596707 5.363370 5.243772 5.563630 26 C 3.212793 2.502843 1.524050 2.532315 3.012063 27 C 3.542876 3.555721 2.534886 3.629194 3.688833 28 C 4.189113 4.685692 3.806264 4.776786 4.704120 29 C 4.539736 5.041321 4.345304 5.125392 5.156750 30 C 4.281214 4.361432 3.842266 4.416727 4.696019 31 C 3.628576 3.089489 2.554017 3.111597 3.652310 32 H 3.126379 4.447213 5.167203 6.582668 7.522523 33 H 1.081766 2.867246 3.518086 4.834266 5.842250 34 H 4.187753 2.591691 1.931785 2.571440 3.155003 35 H 4.923498 2.774123 2.166865 1.093740 2.161845 36 H 8.145739 5.733008 5.878576 4.949439 5.674491 37 H 8.573531 6.495731 6.806975 6.301518 7.050398 38 H 10.040870 8.291191 8.561107 8.277843 8.874480 39 H 8.547171 7.259002 6.973510 7.090432 7.221030 40 H 6.773279 5.114604 4.649829 4.617326 4.784148 41 H 3.802514 3.798680 2.732906 3.880261 3.833006 42 H 5.363026 6.085342 5.428085 6.178572 6.128651 43 H 4.961481 5.038938 4.686562 5.084940 5.411906 44 H 2.762102 1.092053 2.186193 2.833422 4.251200 45 H 3.316857 1.091909 2.180725 2.752741 4.177856 46 H 5.954378 4.186906 2.758928 2.160752 1.091529 47 H 6.791120 4.717258 3.502506 2.172861 1.092447 48 H 5.791393 4.241173 2.807279 2.172383 1.092388 16 17 18 19 20 16 C 0.000000 17 C 2.431551 0.000000 18 C 2.224022 1.366671 0.000000 19 C 7.739476 6.611630 5.705803 0.000000 20 C 3.594604 2.535231 1.474259 4.231682 0.000000 21 C 4.715236 3.028372 2.502394 3.722879 1.399855 22 C 5.971953 4.404944 3.774459 2.455941 2.420522 23 C 6.316862 5.198184 4.266915 1.438913 2.792773 24 C 5.537497 4.935543 3.763592 2.457704 2.419569 25 C 4.153359 3.755153 2.485886 3.725797 1.399257 26 C 3.862482 6.240539 5.768536 10.346971 6.791794 27 C 4.894226 7.266242 6.606929 10.642656 7.446669 28 C 6.145416 8.550064 7.957017 11.993957 8.828928 29 C 6.577051 8.974820 8.570819 13.004908 9.591127 30 C 5.852661 8.171587 7.947780 12.771885 9.098298 31 C 4.502290 6.805425 6.583582 11.505607 7.753907 32 H 6.721444 7.933211 7.003590 8.785033 7.070583 33 H 5.706692 7.627263 7.190526 11.232790 8.040045 34 H 2.561655 4.317940 3.298838 7.153545 3.883027 35 H 2.119998 4.252205 4.325332 9.807672 5.701396 36 H 3.490802 1.079524 2.206672 6.598208 2.931686 37 H 4.815647 2.740789 2.723233 4.590969 2.158289 38 H 6.862884 5.074970 4.651679 2.669093 3.406182 39 H 6.184247 5.876002 4.635966 2.672155 3.404965 40 H 3.769084 4.018393 2.680119 4.603116 2.147261 41 H 4.933935 7.200169 6.364698 9.918248 7.020333 42 H 7.643364 10.042039 9.649860 14.032420 10.665754 43 H 6.482239 8.703698 8.623989 13.637122 9.847930 44 H 3.373570 5.109126 4.962698 9.822053 6.074202 45 H 2.555391 3.917937 3.492186 8.051855 4.416423 46 H 2.755318 4.794717 4.187546 8.580060 5.087818 47 H 2.697299 4.489520 4.401573 9.440277 5.590403 48 H 3.437114 5.708791 5.406595 10.251274 6.533670 21 22 23 24 25 21 C 0.000000 22 C 1.385693 0.000000 23 C 2.407922 1.399168 0.000000 24 C 2.786988 2.424073 1.398273 0.000000 25 C 2.414060 2.789265 2.409409 1.386886 0.000000 26 C 8.047051 9.099224 9.072011 7.981910 6.764361 27 C 8.762461 9.685812 9.463806 8.261259 7.164459 28 C 10.144183 11.072490 10.834980 9.615550 8.538021 29 C 10.863835 11.890950 11.783451 10.623533 9.466475 30 C 10.302333 11.425616 11.478586 10.414667 9.173685 31 C 8.936771 10.080331 10.186740 9.170030 7.900689 32 H 7.857793 8.291760 7.992283 7.210073 6.715158 33 H 9.054569 10.011757 10.059816 9.155762 8.104086 34 H 5.197289 6.074947 5.904759 4.788702 3.620135 35 H 6.792804 8.065516 8.396975 7.548027 6.171794 36 H 2.927131 4.245088 5.257889 5.269272 4.273748 37 H 1.085122 2.137251 3.388399 3.871816 3.400174 38 H 2.151261 1.084178 2.152673 3.403543 3.873369 39 H 3.871167 3.403688 2.151798 1.084223 2.151447 40 H 3.393381 3.873098 3.395174 2.148122 1.083884 41 H 8.358146 9.167188 8.811152 7.553418 6.557276 42 H 11.943852 12.961701 12.828991 11.650343 10.512980 43 H 11.000382 12.175563 12.315345 11.301710 10.029102 44 H 7.017866 8.174882 8.495688 7.736393 6.505277 45 H 5.348410 6.442935 6.736817 6.024222 4.839806 46 H 6.444404 7.431542 7.304950 6.147702 4.915022 47 H 6.790484 7.944270 8.088526 7.120215 5.807538 48 H 7.836617 8.939659 8.935534 7.824637 6.540939 26 27 28 29 30 26 C 0.000000 27 C 1.393940 0.000000 28 C 2.404241 1.386918 0.000000 29 C 2.821824 2.431099 1.386057 0.000000 30 C 2.443037 2.791803 2.384589 1.391138 0.000000 31 C 1.394632 2.382275 2.721655 2.392441 1.384393 32 H 5.579530 5.507222 6.324707 7.122714 7.178749 33 H 3.017904 3.428590 3.800191 3.840696 3.468395 34 H 3.200595 3.611188 4.997655 5.879718 5.639182 35 H 2.739285 4.021740 4.970907 5.018568 4.061426 36 H 7.292064 8.340180 9.617154 10.008121 9.158528 37 H 8.325726 9.178968 10.541153 11.143450 10.458513 38 H 10.071334 10.702449 12.088582 12.874856 12.362903 39 H 8.225654 8.324241 9.632577 10.736065 10.666586 40 H 5.956978 6.242331 7.597634 8.579178 8.379462 41 H 2.148446 1.082393 2.149123 3.406434 3.874029 42 H 3.904722 3.402971 2.142311 1.083280 2.167457 43 H 3.408263 3.874831 3.383833 2.168140 1.083714 44 H 2.717363 3.948834 4.869510 4.918348 3.993727 45 H 3.455280 4.472091 5.686205 6.102545 5.402915 46 H 3.349336 3.706660 4.820929 5.535854 5.304265 47 H 4.013794 4.744484 5.677785 6.011138 5.453348 48 H 2.671630 3.188517 3.958904 4.303972 3.932615 31 32 33 34 35 31 C 0.000000 32 H 6.457787 0.000000 33 H 3.029098 4.159568 0.000000 34 H 4.437022 4.752166 4.785715 0.000000 35 H 2.789944 7.118763 4.789972 3.564834 0.000000 36 H 7.797332 8.753699 8.564563 5.355552 5.196011 37 H 9.076141 8.332601 9.233011 5.724032 6.794231 38 H 11.005065 9.057627 10.856212 7.096700 8.934924 39 H 9.492657 7.241799 9.427753 5.063174 8.095110 40 H 7.161197 6.333961 7.508428 2.832610 5.629747 41 H 3.371050 5.120786 3.973685 3.171815 4.516330 42 H 3.388556 7.893184 4.600816 6.931288 6.027082 43 H 2.132829 7.985837 4.027186 6.557306 4.527045 44 H 2.769382 5.163323 2.733704 3.600834 2.612657 45 H 4.086515 4.577043 3.814732 2.494738 3.079046 46 H 4.293963 7.238802 6.135129 2.706986 3.061441 47 H 4.451909 8.492516 6.783407 3.986958 2.521595 48 H 3.124268 7.760155 5.651448 3.790621 2.485267 36 37 38 39 40 36 H 0.000000 37 H 2.315274 0.000000 38 H 4.714777 2.469204 0.000000 39 H 6.283123 4.955940 4.294067 0.000000 40 H 4.739049 4.292468 4.957224 2.484997 0.000000 41 H 8.276991 8.887888 10.206958 7.511371 5.587594 42 H 11.070578 12.226605 13.949523 11.724759 9.606820 43 H 9.638187 11.069764 13.078860 11.608784 9.280231 44 H 6.002130 7.014526 8.977729 8.264167 6.074132 45 H 4.829231 5.449926 7.264009 6.600537 4.530354 46 H 5.805219 6.877219 8.460141 6.377891 4.027245 47 H 5.379530 6.977845 8.879935 7.538837 5.138326 48 H 6.705295 8.111657 9.932075 8.094683 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.285939 0.000000 43 H 4.957131 2.534172 0.000000 44 H 4.440416 5.913935 4.468639 0.000000 45 H 4.552706 7.156926 6.046759 1.780398 0.000000 46 H 3.536831 6.502000 6.140086 4.758517 4.363141 47 H 4.910515 6.935526 6.037265 4.945397 4.837595 48 H 3.527507 5.209669 4.643933 4.451592 4.741952 46 47 48 46 H 0.000000 47 H 1.778069 0.000000 48 H 1.774517 1.774246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2374945 0.0725865 0.0649112 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.1355573135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2023 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1495. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87093108 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.98059 -25.28690 -25.26958 -19.64768 -14.85065 Alpha occ. eigenvalues -- -14.79079 -14.78525 -14.76976 -14.74975 -10.65127 Alpha occ. eigenvalues -- -10.64551 -10.64317 -10.63985 -10.61460 -10.61260 Alpha occ. eigenvalues -- -10.60491 -10.60390 -10.60269 -10.59479 -10.59121 Alpha occ. eigenvalues -- -10.59029 -10.58722 -10.58543 -10.58336 -10.58201 Alpha occ. eigenvalues -- -10.57846 -10.57777 -10.57484 -10.57365 -10.56995 Alpha occ. eigenvalues -- -10.55133 -8.32694 -6.24664 -6.24441 -6.24256 Alpha occ. eigenvalues -- -1.38248 -1.37065 -1.19944 -1.16637 -1.10308 Alpha occ. eigenvalues -- -1.02112 -1.01241 -0.99112 -0.98978 -0.94975 Alpha occ. eigenvalues -- -0.93314 -0.91803 -0.90442 -0.88074 -0.86974 Alpha occ. eigenvalues -- -0.86168 -0.84023 -0.83110 -0.77005 -0.75226 Alpha occ. eigenvalues -- -0.73722 -0.72842 -0.71854 -0.70818 -0.69679 Alpha occ. eigenvalues -- -0.67957 -0.67828 -0.64664 -0.64383 -0.63231 Alpha occ. eigenvalues -- -0.62361 -0.62001 -0.60523 -0.60003 -0.58437 Alpha occ. eigenvalues -- -0.58031 -0.57176 -0.56365 -0.55625 -0.54680 Alpha occ. eigenvalues -- -0.53946 -0.53602 -0.53340 -0.52566 -0.51880 Alpha occ. eigenvalues -- -0.51070 -0.50861 -0.50749 -0.49923 -0.49674 Alpha occ. eigenvalues -- -0.48353 -0.48097 -0.47615 -0.47169 -0.46648 Alpha occ. eigenvalues -- -0.45634 -0.44936 -0.44732 -0.44197 -0.43513 Alpha occ. eigenvalues -- -0.43305 -0.42775 -0.42097 -0.41548 -0.41191 Alpha occ. eigenvalues -- -0.40020 -0.39975 -0.37482 -0.36434 -0.35588 Alpha occ. eigenvalues -- -0.34877 -0.34776 -0.34601 -0.33090 -0.32499 Alpha occ. eigenvalues -- -0.31551 -0.30256 -0.28837 Alpha virt. eigenvalues -- -0.03758 -0.00467 0.00589 0.01323 0.02682 Alpha virt. eigenvalues -- 0.03880 0.05408 0.07189 0.08216 0.10465 Alpha virt. eigenvalues -- 0.11087 0.12106 0.13014 0.13766 0.14468 Alpha virt. eigenvalues -- 0.15045 0.15926 0.16461 0.16790 0.17346 Alpha virt. eigenvalues -- 0.18437 0.18673 0.19307 0.19647 0.20208 Alpha virt. eigenvalues -- 0.20659 0.20766 0.21348 0.21502 0.21934 Alpha virt. eigenvalues -- 0.22415 0.22705 0.23379 0.24025 0.24851 Alpha virt. eigenvalues -- 0.25824 0.26370 0.26597 0.27563 0.28233 Alpha virt. eigenvalues -- 0.28793 0.29375 0.30018 0.30627 0.32090 Alpha virt. eigenvalues -- 0.32300 0.33089 0.33788 0.34589 0.35902 Alpha virt. eigenvalues -- 0.36124 0.36752 0.37658 0.38483 0.39600 Alpha virt. eigenvalues -- 0.40287 0.42026 0.42605 0.43934 0.44414 Alpha virt. eigenvalues -- 0.47441 0.48006 0.48172 0.50557 0.51484 Alpha virt. eigenvalues -- 0.52610 0.53207 0.53750 0.54347 0.55158 Alpha virt. eigenvalues -- 0.55823 0.56518 0.56854 0.57143 0.57657 Alpha virt. eigenvalues -- 0.57975 0.58682 0.59009 0.59834 0.60422 Alpha virt. eigenvalues -- 0.60657 0.61377 0.61878 0.61918 0.62314 Alpha virt. eigenvalues -- 0.62530 0.62984 0.63124 0.63981 0.64119 Alpha virt. eigenvalues -- 0.64350 0.64629 0.65225 0.66102 0.66736 Alpha virt. eigenvalues -- 0.67766 0.68135 0.69269 0.69683 0.70149 Alpha virt. eigenvalues -- 0.70802 0.70962 0.71617 0.72797 0.73343 Alpha virt. eigenvalues -- 0.73981 0.74803 0.75063 0.76116 0.77319 Alpha virt. eigenvalues -- 0.77409 0.77804 0.78397 0.79636 0.80754 Alpha virt. eigenvalues -- 0.80917 0.81734 0.82441 0.82537 0.83260 Alpha virt. eigenvalues -- 0.83444 0.83816 0.84496 0.85097 0.85861 Alpha virt. eigenvalues -- 0.86405 0.86449 0.87058 0.87479 0.88307 Alpha virt. eigenvalues -- 0.88398 0.89123 0.89400 0.89591 0.90283 Alpha virt. eigenvalues -- 0.91261 0.91645 0.92222 0.92410 0.92562 Alpha virt. eigenvalues -- 0.93071 0.93776 0.94398 0.95317 0.95798 Alpha virt. eigenvalues -- 0.96366 0.96610 0.97720 0.98068 0.98474 Alpha virt. eigenvalues -- 0.99216 1.00069 1.00378 1.01750 1.02922 Alpha virt. eigenvalues -- 1.03632 1.04646 1.05347 1.05768 1.05913 Alpha virt. eigenvalues -- 1.07571 1.09428 1.10352 1.11950 1.13575 Alpha virt. eigenvalues -- 1.14575 1.14800 1.14971 1.16345 1.17167 Alpha virt. eigenvalues -- 1.17665 1.19438 1.19777 1.21260 1.21414 Alpha virt. eigenvalues -- 1.22776 1.23719 1.24676 1.25246 1.26776 Alpha virt. eigenvalues -- 1.27987 1.28954 1.29112 1.30461 1.30836 Alpha virt. eigenvalues -- 1.31748 1.33379 1.33971 1.34944 1.36519 Alpha virt. eigenvalues -- 1.37113 1.38163 1.38786 1.40144 1.40905 Alpha virt. eigenvalues -- 1.41281 1.41932 1.42407 1.42947 1.43248 Alpha virt. eigenvalues -- 1.43375 1.44023 1.44691 1.44923 1.46963 Alpha virt. eigenvalues -- 1.47327 1.47726 1.48889 1.49764 1.50990 Alpha virt. eigenvalues -- 1.51163 1.52520 1.54034 1.54589 1.55080 Alpha virt. eigenvalues -- 1.56053 1.56943 1.57086 1.58621 1.59041 Alpha virt. eigenvalues -- 1.59650 1.61237 1.63150 1.63562 1.65891 Alpha virt. eigenvalues -- 1.67708 1.69875 1.70995 1.71686 1.72946 Alpha virt. eigenvalues -- 1.73652 1.77073 1.79331 1.79599 1.79711 Alpha virt. eigenvalues -- 1.80447 1.81441 1.81836 1.83262 1.84064 Alpha virt. eigenvalues -- 1.84179 1.84884 1.86048 1.87056 1.87505 Alpha virt. eigenvalues -- 1.87739 1.88970 1.89162 1.89933 1.90160 Alpha virt. eigenvalues -- 1.91051 1.91444 1.92864 1.94135 1.94862 Alpha virt. eigenvalues -- 1.96049 1.96138 1.97012 1.97506 1.97744 Alpha virt. eigenvalues -- 1.98293 1.98415 1.99559 1.99717 2.00312 Alpha virt. eigenvalues -- 2.00853 2.00887 2.01900 2.02069 2.02868 Alpha virt. eigenvalues -- 2.04450 2.05406 2.05452 2.06937 2.08409 Alpha virt. eigenvalues -- 2.09064 2.09591 2.10565 2.10874 2.11514 Alpha virt. eigenvalues -- 2.12755 2.13374 2.13896 2.14776 2.14962 Alpha virt. eigenvalues -- 2.15542 2.17106 2.18308 2.18820 2.19857 Alpha virt. eigenvalues -- 2.20624 2.21779 2.23611 2.25239 2.25992 Alpha virt. eigenvalues -- 2.26198 2.26967 2.28165 2.29302 2.30151 Alpha virt. eigenvalues -- 2.30466 2.31281 2.31364 2.32197 2.33339 Alpha virt. eigenvalues -- 2.33934 2.35143 2.35380 2.35898 2.36256 Alpha virt. eigenvalues -- 2.37563 2.38143 2.38575 2.39409 2.40079 Alpha virt. eigenvalues -- 2.41461 2.41884 2.42707 2.43427 2.43884 Alpha virt. eigenvalues -- 2.44529 2.45625 2.46493 2.46728 2.47978 Alpha virt. eigenvalues -- 2.49558 2.50533 2.51333 2.51491 2.52122 Alpha virt. eigenvalues -- 2.52836 2.53973 2.54672 2.55003 2.55952 Alpha virt. eigenvalues -- 2.57490 2.58432 2.59794 2.60174 2.60270 Alpha virt. eigenvalues -- 2.61107 2.61537 2.64303 2.64841 2.65573 Alpha virt. eigenvalues -- 2.66257 2.66550 2.67052 2.67135 2.67398 Alpha virt. eigenvalues -- 2.68264 2.70403 2.70728 2.71358 2.71754 Alpha virt. eigenvalues -- 2.73570 2.74661 2.76074 2.77130 2.77814 Alpha virt. eigenvalues -- 2.78788 2.78919 2.81505 2.82768 2.84634 Alpha virt. eigenvalues -- 2.85526 2.85910 2.86363 2.87133 2.88640 Alpha virt. eigenvalues -- 2.90109 2.91925 2.92326 2.93753 2.95924 Alpha virt. eigenvalues -- 2.97110 2.98070 3.02653 3.03892 3.04910 Alpha virt. eigenvalues -- 3.06717 3.07779 3.09312 3.11570 3.13946 Alpha virt. eigenvalues -- 3.16456 3.17130 3.18764 3.19163 3.20843 Alpha virt. eigenvalues -- 3.22006 3.23190 3.26258 3.27983 3.31524 Alpha virt. eigenvalues -- 3.34723 3.35509 3.37050 3.38371 3.43996 Alpha virt. eigenvalues -- 3.44780 3.46368 3.47268 3.49376 3.50034 Alpha virt. eigenvalues -- 3.50107 3.57038 3.58252 3.77798 3.79534 Alpha virt. eigenvalues -- 3.82235 3.99408 4.05432 4.06846 4.07557 Alpha virt. eigenvalues -- 4.10777 4.12747 4.13824 4.16229 4.16722 Alpha virt. eigenvalues -- 4.19755 4.23692 4.26580 4.27925 4.31867 Alpha virt. eigenvalues -- 4.35463 4.39553 4.41280 4.43120 4.44845 Alpha virt. eigenvalues -- 4.46680 4.48418 4.54105 4.64295 4.65057 Alpha virt. eigenvalues -- 4.69499 4.76144 4.87646 4.91265 5.33462 Alpha virt. eigenvalues -- 5.77281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.290532 -0.000078 0.000000 -0.000315 -0.000010 -0.000003 2 F -0.000078 9.113036 0.000000 0.000019 -0.000030 -0.000001 3 F 0.000000 0.000000 9.094131 0.000000 -0.000000 -0.000000 4 O -0.000315 0.000019 0.000000 8.248724 -0.004200 0.002367 5 N -0.000010 -0.000030 -0.000000 -0.004200 6.785525 0.282147 6 N -0.000003 -0.000001 -0.000000 0.002367 0.282147 6.787967 7 N -0.000000 -0.000000 0.000000 -0.000081 -0.084586 -0.069300 8 N -0.087144 -0.000000 0.000000 -0.013307 -0.000000 -0.000056 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000443 -0.126056 0.480407 11 C 0.000000 0.000019 -0.000001 0.000984 0.370686 -0.110858 12 C 0.001474 -0.007014 0.000000 -0.059882 0.245452 -0.054708 13 C 0.001374 0.003310 -0.000031 0.236693 -0.058515 -0.002889 14 C -0.058180 -0.008539 0.000000 -0.054048 0.004331 -0.000008 15 C 0.000226 -0.000058 -0.000000 -0.006208 -0.000104 0.000000 16 C 0.330339 0.000279 -0.000000 -0.008522 0.000086 -0.000046 17 C 0.318291 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080737 0.000000 0.000000 0.000441 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003865 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000233 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000015 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000046 0.000000 -0.000000 -0.000090 0.000000 0.000003 26 C -0.000202 -0.064225 0.003428 -0.055171 -0.005432 0.000013 27 C 0.000004 0.002685 -0.040103 -0.009196 0.000780 0.000025 28 C 0.000000 -0.000025 0.287734 0.000656 0.000001 0.000002 29 C 0.000000 0.002755 -0.044805 -0.000008 0.000020 0.000000 30 C -0.000001 -0.044080 0.003199 -0.000058 0.000001 0.000001 31 C -0.000029 0.278295 0.000144 0.002908 -0.001255 -0.000009 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005450 -0.049078 33 H -0.000000 -0.000149 -0.000001 0.000035 -0.047380 0.002869 34 H 0.000721 0.000002 -0.000000 0.290437 -0.000990 0.003864 35 H -0.001684 0.014894 -0.000000 0.003405 0.000008 -0.000001 36 H -0.029194 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000024 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000038 -0.000000 0.000000 0.000098 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.001001 0.012056 -0.000076 0.000018 42 H -0.000000 -0.000018 -0.001121 0.000000 0.000000 0.000000 43 H 0.000000 -0.000213 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000131 0.013077 -0.000000 0.003267 -0.033412 0.002946 45 H -0.000897 0.000131 -0.000000 -0.002393 -0.034748 0.005196 46 H 0.000179 -0.000005 0.000000 0.011326 -0.000002 -0.000000 47 H 0.002742 -0.000001 0.000000 0.000202 0.000001 -0.000000 48 H -0.000248 0.000036 -0.000000 0.000031 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087144 -0.000000 -0.000000 0.000000 0.001474 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.007014 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000081 -0.013307 -0.000000 0.000443 0.000984 -0.059882 5 N -0.084586 -0.000000 0.000000 -0.126056 0.370686 0.245452 6 N -0.069300 -0.000056 -0.000000 0.480407 -0.110858 -0.054708 7 N 6.743717 0.000000 0.000000 0.456926 0.520800 0.005767 8 N 0.000000 6.964408 -0.000000 0.000000 -0.000004 -0.006380 9 N 0.000000 -0.000000 6.693595 -0.000000 -0.000000 0.000000 10 C 0.456926 0.000000 -0.000000 4.695104 -0.125691 0.008854 11 C 0.520800 -0.000004 -0.000000 -0.125691 4.699025 -0.037007 12 C 0.005767 -0.006380 0.000000 0.008854 -0.037007 5.042943 13 C 0.000034 -0.002343 -0.000000 0.000288 -0.004951 0.341336 14 C -0.000001 -0.063971 0.000000 0.000006 0.000157 -0.071421 15 C 0.000000 -0.004801 -0.000000 -0.000000 -0.000001 0.005162 16 C -0.000000 0.420078 0.000000 0.000001 -0.000010 -0.008003 17 C 0.000000 -0.111483 -0.000000 0.000000 0.000000 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H 0.000004 0.000794 0.000135 0.004676 -0.003290 -0.003199 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000024 -0.000015 0.000030 0.000002 -0.000001 42 H -0.004594 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.522906 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.535111 -0.019185 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.019185 0.524876 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000009 0.540854 -0.026157 -0.024562 47 H -0.000000 -0.000001 -0.000002 -0.026157 0.561247 -0.025721 48 H -0.000001 -0.000006 -0.000002 -0.024562 -0.025721 0.552392 Mulliken charges: 1 1 S 0.308537 2 F -0.304088 3 F -0.301554 4 O -0.600647 5 N -0.297692 6 N -0.280855 7 N -0.502476 8 N -0.519178 9 N -0.486227 10 C 0.197850 11 C 0.279705 12 C -0.095582 13 C 0.268144 14 C -0.148629 15 C -0.339359 16 C 0.060138 17 C -0.383803 18 C 0.253998 19 C 0.249978 20 C 0.071531 21 C -0.147971 22 C -0.108634 23 C 0.051068 24 C -0.104872 25 C -0.136517 26 C -0.040869 27 C -0.169074 28 C 0.351594 29 C -0.174398 30 C -0.168584 31 C 0.302967 32 H 0.153823 33 H 0.166782 34 H 0.360065 35 H 0.146567 36 H 0.190653 37 H 0.142272 38 H 0.164584 39 H 0.166281 40 H 0.159441 41 H 0.183262 42 H 0.162404 43 H 0.162372 44 H 0.164620 45 H 0.168908 46 H 0.149623 47 H 0.134233 48 H 0.139610 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308537 2 F -0.304088 3 F -0.301554 4 O -0.240583 5 N -0.297692 6 N -0.280855 7 N -0.502476 8 N -0.519178 9 N -0.486227 10 C 0.351673 11 C 0.446487 12 C 0.237945 13 C 0.268144 14 C -0.002062 15 C 0.084108 16 C 0.060138 17 C -0.193150 18 C 0.253998 19 C 0.249978 20 C 0.071531 21 C -0.005699 22 C 0.055950 23 C 0.051068 24 C 0.061409 25 C 0.022924 26 C -0.040869 27 C 0.014188 28 C 0.351594 29 C -0.011995 30 C -0.006212 31 C 0.302967 Electronic spatial extent (au): = 99872.9843 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1010 Y= 0.5495 Z= -2.7057 Tot= 9.5105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.1729 YY= -192.5590 ZZ= -224.8093 XY= -75.4797 XZ= -69.4743 YZ= -7.0798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6742 YY= 12.2881 ZZ= -19.9622 XY= -75.4797 XZ= -69.4743 YZ= -7.0798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -264.8801 YYY= -4991.9418 ZZZ= -3777.4377 XYY= -804.3061 XXY= -1655.3257 XXZ= -1172.2263 XZZ= -809.6777 YZZ= -1556.8482 YYZ= -1190.5458 XYZ= -429.9860 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4013.7723 YYYY= -91260.4851 ZZZZ= -57189.2625 XXXY= -1999.0710 XXXZ= -2526.1023 YYYX= -9669.8730 YYYZ= -26617.3764 ZZZX= -10479.1896 ZZZY= -23729.1676 XXYY= -15907.9862 XXZZ= -10418.4659 YYZZ= -21681.5052 XXYZ= -8261.9313 YYXZ= -3899.2271 ZZXY= -4372.4226 N-N= 3.128135557314D+03 E-N=-1.045635093472D+04 KE= 1.782468044223D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000383964 -0.000213677 0.000199930 2 9 0.000472298 -0.000143391 -0.000211579 3 9 0.001316964 -0.000337427 -0.000732022 4 8 0.001393506 0.000089567 0.000343495 5 7 0.000638040 0.000935186 -0.000977617 6 7 0.000276171 0.000715710 -0.000577488 7 7 0.001247069 0.000000795 0.000551699 8 7 0.000836578 0.000047092 -0.000264252 9 7 0.000357548 -0.000181802 0.000311598 10 6 0.001373414 0.000018692 0.000793285 11 6 -0.002549396 -0.001201975 -0.000032492 12 6 -0.001316321 -0.000450906 -0.000034312 13 6 -0.000894980 0.000226237 -0.000398134 14 6 -0.000021001 0.000203031 0.000059588 15 6 0.000087634 0.000091274 -0.000068717 16 6 -0.000730508 0.000198974 0.000102325 17 6 -0.000057125 -0.000054390 0.000035048 18 6 -0.000219658 0.000150501 -0.000106790 19 6 -0.000503565 0.000280577 -0.000496251 20 6 -0.000081942 -0.000020277 -0.000095036 21 6 -0.000439186 0.000283588 0.000356455 22 6 -0.000001155 -0.000078233 0.000744423 23 6 -0.000286822 0.000161485 -0.000245696 24 6 0.000816125 -0.000312970 -0.000249733 25 6 0.000154711 -0.000012181 -0.000222344 26 6 -0.000104286 0.000099368 0.000222469 27 6 0.000286824 0.000077088 -0.000155546 28 6 -0.001597921 0.000362620 0.001005194 29 6 0.000242843 -0.000042425 -0.000198125 30 6 -0.000131172 0.000035906 0.000012767 31 6 -0.000272558 0.000085928 0.000115625 32 1 0.000169765 0.000006809 0.000096352 33 1 -0.000114370 -0.000001261 0.000163379 34 1 -0.000610140 -0.000675714 0.000246760 35 1 0.000151695 -0.000163393 0.000072342 36 1 -0.000201006 0.000081990 0.000051782 37 1 0.000096795 -0.000163834 0.000091610 38 1 -0.000239938 0.000099129 -0.000056794 39 1 -0.000060689 0.000025248 -0.000216277 40 1 0.000200687 -0.000132410 0.000051543 41 1 -0.000016649 -0.000089668 -0.000234281 42 1 -0.000171943 0.000076918 -0.000027723 43 1 0.000097287 0.000014390 -0.000117549 44 1 0.000244505 -0.000106004 0.000227859 45 1 -0.000199328 0.000077482 -0.000133201 46 1 -0.000022225 -0.000181680 0.000018283 47 1 0.000087531 0.000141528 0.000011110 48 1 -0.000088074 -0.000023494 -0.000032961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549396 RMS 0.000482801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134959 RMS 0.000305719 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 0.00309 0.00448 0.00682 Eigenvalues --- 0.01096 0.01106 0.01246 0.01458 0.01574 Eigenvalues --- 0.01574 0.01675 0.01694 0.01707 0.01793 Eigenvalues --- 0.02018 0.02098 0.02106 0.02152 0.02157 Eigenvalues --- 0.02176 0.02186 0.02186 0.02203 0.02209 Eigenvalues --- 0.02212 0.02216 0.02224 0.02235 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02278 0.02368 Eigenvalues --- 0.02460 0.02523 0.02557 0.04070 0.04360 Eigenvalues --- 0.04658 0.04962 0.05397 0.05593 0.05682 Eigenvalues --- 0.05781 0.05906 0.07389 0.09375 0.12719 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16330 Eigenvalues --- 0.16524 0.17289 0.17774 0.22000 0.22013 Eigenvalues --- 0.22381 0.22971 0.23132 0.23501 0.23683 Eigenvalues --- 0.23963 0.24000 0.24600 0.24900 0.24977 Eigenvalues --- 0.24996 0.24997 0.24998 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.26785 0.27596 0.29009 Eigenvalues --- 0.29980 0.31006 0.31719 0.33061 0.34384 Eigenvalues --- 0.34531 0.34538 0.34576 0.34593 0.34637 Eigenvalues --- 0.35235 0.35382 0.35489 0.35494 0.35529 Eigenvalues --- 0.35549 0.35601 0.35707 0.35782 0.35973 Eigenvalues --- 0.36052 0.38903 0.39735 0.41921 0.42520 Eigenvalues --- 0.42913 0.43223 0.45405 0.45751 0.45776 Eigenvalues --- 0.46728 0.46836 0.46889 0.47031 0.47222 Eigenvalues --- 0.47798 0.47976 0.48135 0.49444 0.52151 Eigenvalues --- 0.53036 0.53884 0.54242 0.57423 0.58775 Eigenvalues --- 0.62202 0.64416 1.29606 RFO step: Lambda=-1.52266890D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02810353 RMS(Int)= 0.00019330 Iteration 2 RMS(Cart)= 0.00033603 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00019 0.00000 -0.00062 -0.00061 3.28376 R2 3.24715 -0.00027 0.00000 -0.00086 -0.00086 3.24628 R3 2.56137 -0.00053 0.00000 -0.00098 -0.00098 2.56039 R4 2.53040 0.00154 0.00000 0.00268 0.00268 2.53308 R5 2.64808 0.00106 0.00000 0.00233 0.00233 2.65041 R6 1.83620 0.00051 0.00000 0.00095 0.00095 1.83715 R7 2.54677 0.00080 0.00000 0.00128 0.00128 2.54805 R8 2.54838 -0.00134 0.00000 -0.00252 -0.00252 2.54586 R9 2.73072 0.00115 0.00000 0.00296 0.00296 2.73368 R10 2.49255 0.00015 0.00000 0.00027 0.00027 2.49281 R11 2.56889 0.00010 0.00000 0.00034 0.00034 2.56924 R12 2.48717 0.00213 0.00000 0.00346 0.00346 2.49063 R13 2.45624 0.00031 0.00000 0.00048 0.00048 2.45672 R14 2.60958 0.00023 0.00000 0.00050 0.00050 2.61008 R15 2.18690 0.00051 0.00000 0.00039 0.00039 2.18729 R16 2.04124 0.00020 0.00000 0.00055 0.00055 2.04179 R17 2.04424 -0.00005 0.00000 -0.00015 -0.00015 2.04409 R18 2.93031 0.00002 0.00000 0.00008 0.00008 2.93039 R19 2.06368 -0.00030 0.00000 -0.00088 -0.00088 2.06280 R20 2.06341 -0.00013 0.00000 -0.00038 -0.00038 2.06303 R21 2.94875 -0.00030 0.00000 -0.00110 -0.00110 2.94765 R22 2.88004 0.00036 0.00000 0.00118 0.00118 2.88122 R23 2.89983 0.00001 0.00000 0.00005 0.00005 2.89988 R24 2.84662 -0.00005 0.00000 -0.00015 -0.00015 2.84647 R25 2.06687 -0.00023 0.00000 -0.00066 -0.00066 2.06621 R26 2.06269 0.00008 0.00000 0.00023 0.00023 2.06292 R27 2.06442 -0.00015 0.00000 -0.00043 -0.00043 2.06400 R28 2.06431 0.00002 0.00000 0.00006 0.00006 2.06438 R29 2.58263 0.00013 0.00000 0.00025 0.00025 2.58288 R30 2.04001 0.00013 0.00000 0.00036 0.00036 2.04037 R31 2.78595 0.00001 0.00000 0.00002 0.00002 2.78596 R32 2.71915 -0.00025 0.00000 -0.00064 -0.00064 2.71851 R33 2.64534 0.00052 0.00000 0.00113 0.00113 2.64648 R34 2.64421 0.00058 0.00000 0.00127 0.00127 2.64548 R35 2.61858 -0.00001 0.00000 -0.00001 -0.00001 2.61857 R36 2.05058 -0.00011 0.00000 -0.00031 -0.00031 2.05027 R37 2.64404 0.00044 0.00000 0.00096 0.00096 2.64500 R38 2.04880 -0.00001 0.00000 -0.00004 -0.00004 2.04876 R39 2.64235 0.00036 0.00000 0.00078 0.00078 2.64313 R40 2.62084 -0.00007 0.00000 -0.00015 -0.00015 2.62069 R41 2.04888 0.00001 0.00000 0.00004 0.00004 2.04892 R42 2.04824 -0.00002 0.00000 -0.00005 -0.00005 2.04819 R43 2.63417 0.00029 0.00000 0.00064 0.00064 2.63480 R44 2.63547 0.00006 0.00000 0.00014 0.00014 2.63562 R45 2.62089 -0.00008 0.00000 -0.00017 -0.00017 2.62073 R46 2.04543 -0.00005 0.00000 -0.00014 -0.00014 2.04529 R47 2.61927 -0.00004 0.00000 -0.00010 -0.00010 2.61916 R48 2.62887 -0.00006 0.00000 -0.00014 -0.00014 2.62873 R49 2.04710 0.00004 0.00000 0.00010 0.00010 2.04720 R50 2.61612 0.00015 0.00000 0.00033 0.00033 2.61645 R51 2.04792 -0.00002 0.00000 -0.00007 -0.00007 2.04785 A1 1.56061 0.00016 0.00000 0.00045 0.00045 1.56106 A2 1.87819 -0.00048 0.00000 -0.00301 -0.00301 1.87519 A3 1.91363 -0.00021 0.00000 -0.00120 -0.00120 1.91243 A4 2.10013 0.00079 0.00000 0.00342 0.00342 2.10355 A5 2.26594 -0.00058 0.00000 -0.00206 -0.00206 2.26388 A6 1.78702 0.00107 0.00000 0.00400 0.00400 1.79102 A7 1.78578 0.00048 0.00000 0.00276 0.00276 1.78854 A8 1.95630 -0.00038 0.00000 -0.00132 -0.00132 1.95498 A9 2.01069 -0.00113 0.00000 -0.00467 -0.00467 2.00602 A10 2.12276 0.00056 0.00000 0.00231 0.00231 2.12507 A11 2.14972 0.00057 0.00000 0.00236 0.00236 2.15208 A12 1.92757 -0.00020 0.00000 -0.00086 -0.00086 1.92671 A13 2.14218 -0.00003 0.00000 -0.00041 -0.00041 2.14177 A14 2.21343 0.00023 0.00000 0.00126 0.00126 2.21469 A15 1.94354 -0.00024 0.00000 -0.00086 -0.00086 1.94269 A16 1.91151 -0.00014 0.00000 -0.00222 -0.00222 1.90930 A17 1.85349 0.00029 0.00000 0.00313 0.00313 1.85662 A18 1.92741 0.00023 0.00000 0.00080 0.00080 1.92821 A19 1.92005 -0.00001 0.00000 0.00058 0.00058 1.92062 A20 1.90620 -0.00014 0.00000 -0.00141 -0.00140 1.90480 A21 1.91853 0.00003 0.00000 -0.00106 -0.00107 1.91746 A22 1.92935 -0.00021 0.00000 -0.00243 -0.00244 1.92691 A23 1.86258 0.00019 0.00000 0.00322 0.00322 1.86580 A24 1.92410 -0.00015 0.00000 -0.00230 -0.00230 1.92179 A25 1.90200 -0.00006 0.00000 0.00051 0.00052 1.90252 A26 1.92619 0.00022 0.00000 0.00227 0.00227 1.92846 A27 1.93463 0.00020 0.00000 0.00070 0.00069 1.93533 A28 1.92944 -0.00050 0.00000 -0.00377 -0.00377 1.92567 A29 1.88784 0.00015 0.00000 0.00167 0.00167 1.88951 A30 1.91100 0.00022 0.00000 0.00065 0.00065 1.91165 A31 1.91178 -0.00017 0.00000 -0.00006 -0.00006 1.91172 A32 1.88838 0.00010 0.00000 0.00085 0.00085 1.88923 A33 1.91253 0.00020 0.00000 0.00158 0.00158 1.91412 A34 1.92825 -0.00018 0.00000 -0.00162 -0.00162 1.92663 A35 1.92766 0.00005 0.00000 0.00046 0.00046 1.92811 A36 1.90251 -0.00005 0.00000 -0.00062 -0.00062 1.90189 A37 1.89699 -0.00002 0.00000 0.00088 0.00088 1.89787 A38 1.89539 -0.00000 0.00000 -0.00068 -0.00068 1.89472 A39 1.98712 0.00012 0.00000 0.00052 0.00052 1.98764 A40 2.12727 0.00041 0.00000 0.00166 0.00166 2.12893 A41 2.16861 -0.00053 0.00000 -0.00210 -0.00211 2.16650 A42 1.92652 -0.00013 0.00000 -0.00062 -0.00062 1.92590 A43 2.11383 -0.00011 0.00000 -0.00078 -0.00078 2.11305 A44 2.24248 0.00024 0.00000 0.00145 0.00145 2.24393 A45 1.99416 0.00022 0.00000 0.00097 0.00097 1.99513 A46 2.08438 -0.00009 0.00000 -0.00037 -0.00037 2.08401 A47 2.20452 -0.00014 0.00000 -0.00058 -0.00058 2.20394 A48 2.11273 -0.00019 0.00000 -0.00079 -0.00079 2.11195 A49 2.09032 -0.00005 0.00000 -0.00023 -0.00023 2.09008 A50 2.08013 0.00024 0.00000 0.00102 0.00102 2.08115 A51 2.10617 -0.00016 0.00000 -0.00061 -0.00061 2.10556 A52 2.09520 0.00024 0.00000 0.00131 0.00131 2.09651 A53 2.08160 -0.00008 0.00000 -0.00067 -0.00067 2.08093 A54 2.08888 -0.00027 0.00000 -0.00113 -0.00113 2.08775 A55 2.10596 -0.00014 0.00000 -0.00112 -0.00113 2.10484 A56 2.08829 0.00041 0.00000 0.00226 0.00226 2.09056 A57 2.09159 -0.00023 0.00000 -0.00095 -0.00095 2.09064 A58 2.09516 -0.00035 0.00000 -0.00144 -0.00144 2.09372 A59 2.09642 0.00058 0.00000 0.00239 0.00239 2.09881 A60 2.09064 -0.00039 0.00000 -0.00172 -0.00172 2.08892 A61 2.08812 0.00043 0.00000 0.00230 0.00230 2.09042 A62 2.10442 -0.00003 0.00000 -0.00057 -0.00057 2.10385 A63 2.10404 -0.00000 0.00000 0.00006 0.00006 2.10410 A64 2.07975 0.00025 0.00000 0.00152 0.00152 2.08127 A65 2.09937 -0.00025 0.00000 -0.00158 -0.00158 2.09780 A66 2.10405 0.00036 0.00000 0.00144 0.00144 2.10549 A67 2.13002 -0.00007 0.00000 -0.00029 -0.00030 2.12973 A68 2.04840 -0.00029 0.00000 -0.00108 -0.00108 2.04732 A69 2.08858 0.00000 0.00000 0.00004 0.00004 2.08862 A70 2.09148 0.00019 0.00000 0.00118 0.00118 2.09266 A71 2.10304 -0.00019 0.00000 -0.00118 -0.00118 2.10186 A72 2.07210 -0.00028 0.00000 -0.00109 -0.00109 2.07101 A73 2.07311 0.00003 0.00000 0.00015 0.00015 2.07326 A74 2.13796 0.00025 0.00000 0.00094 0.00094 2.13891 A75 2.06519 -0.00016 0.00000 -0.00078 -0.00078 2.06440 A76 2.09184 0.00027 0.00000 0.00157 0.00157 2.09342 A77 2.12615 -0.00011 0.00000 -0.00079 -0.00079 2.12536 A78 2.07831 0.00000 0.00000 0.00002 0.00002 2.07832 A79 2.12669 -0.00016 0.00000 -0.00097 -0.00097 2.12572 A80 2.07819 0.00015 0.00000 0.00096 0.00096 2.07915 A81 2.08081 -0.00021 0.00000 -0.00087 -0.00087 2.07993 A82 2.05438 0.00001 0.00000 0.00001 0.00001 2.05438 A83 2.14793 0.00020 0.00000 0.00086 0.00086 2.14879 A84 3.13963 0.00003 0.00000 0.00181 0.00181 3.14144 A85 3.14433 -0.00004 0.00000 -0.00277 -0.00277 3.14157 D1 -0.00163 -0.00001 0.00000 -0.00084 -0.00085 -0.00248 D2 3.12019 0.00004 0.00000 0.00345 0.00345 3.12365 D3 0.00778 0.00000 0.00000 0.00042 0.00042 0.00821 D4 -3.10728 -0.00004 0.00000 -0.00140 -0.00140 -3.10868 D5 1.10569 0.00032 0.00000 0.02365 0.02365 1.12934 D6 -1.02236 0.00063 0.00000 0.02885 0.02885 -0.99351 D7 -3.11739 0.00037 0.00000 0.02553 0.02553 -3.09186 D8 0.01017 -0.00002 0.00000 -0.00124 -0.00124 0.00893 D9 3.07070 -0.00003 0.00000 0.00049 0.00049 3.07119 D10 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D47 -1.02916 0.00005 0.00000 -0.00614 -0.00614 -1.03530 D48 -0.04061 0.00004 0.00000 0.01449 0.01449 -0.02612 D49 -3.14056 0.00001 0.00000 0.01245 0.01245 -3.12811 D50 2.03032 0.00014 0.00000 0.01530 0.01530 2.04562 D51 -1.06963 0.00012 0.00000 0.01326 0.01326 -1.05638 D52 -2.13768 0.00005 0.00000 0.01420 0.01420 -2.12348 D53 1.04556 0.00003 0.00000 0.01216 0.01216 1.05772 D54 1.00714 -0.00011 0.00000 0.00245 0.00245 1.00958 D55 3.10364 -0.00016 0.00000 0.00167 0.00167 3.10531 D56 -1.08216 -0.00025 0.00000 0.00007 0.00007 -1.08209 D57 -1.12605 0.00024 0.00000 0.00629 0.00629 -1.11976 D58 0.97045 0.00020 0.00000 0.00551 0.00551 0.97597 D59 3.06784 0.00011 0.00000 0.00392 0.00392 3.07175 D60 3.08899 0.00009 0.00000 0.00490 0.00490 3.09389 D61 -1.09770 0.00004 0.00000 0.00413 0.00413 -1.09357 D62 0.99969 -0.00005 0.00000 0.00253 0.00253 1.00222 D63 2.36727 0.00001 0.00000 0.00881 0.00881 2.37607 D64 -0.79620 0.00007 0.00000 0.01359 0.01359 -0.78261 D65 -1.77963 0.00007 0.00000 0.00764 0.00764 -1.77199 D66 1.34009 0.00013 0.00000 0.01242 0.01242 1.35251 D67 0.30300 0.00005 0.00000 0.00844 0.00844 0.31144 D68 -2.86047 0.00012 0.00000 0.01323 0.01323 -2.84724 D69 -0.01238 -0.00000 0.00000 0.00004 0.00004 -0.01234 D70 -3.13746 -0.00002 0.00000 -0.00103 -0.00103 -3.13849 D71 3.10020 0.00004 0.00000 0.00198 0.00198 3.10219 D72 -0.02487 0.00002 0.00000 0.00091 0.00091 -0.02396 D73 2.84636 0.00001 0.00000 0.00117 0.00117 2.84752 D74 -0.29833 0.00002 0.00000 0.00165 0.00165 -0.29668 D75 -0.31252 0.00003 0.00000 0.00230 0.00230 -0.31023 D76 2.82598 0.00004 0.00000 0.00278 0.00278 2.82876 D77 3.12487 0.00001 0.00000 0.00074 0.00074 3.12561 D78 -0.03929 0.00005 0.00000 0.00250 0.00250 -0.03679 D79 -0.01365 0.00001 0.00000 0.00027 0.00027 -0.01338 D80 3.10537 0.00004 0.00000 0.00203 0.00203 3.10740 D81 -3.12819 -0.00002 0.00000 -0.00090 -0.00090 -3.12909 D82 0.00702 -0.00003 0.00000 -0.00128 -0.00128 0.00574 D83 0.01037 -0.00001 0.00000 -0.00044 -0.00043 0.00994 D84 -3.13761 -0.00002 0.00000 -0.00081 -0.00081 -3.13842 D85 0.00699 0.00000 0.00000 0.00018 0.00018 0.00718 D86 3.13807 0.00002 0.00000 0.00073 0.00072 3.13879 D87 -3.11220 -0.00004 0.00000 -0.00159 -0.00159 -3.11379 D88 0.01887 -0.00002 0.00000 -0.00105 -0.00105 0.01782 D89 3.14101 -0.00001 0.00000 -0.00036 -0.00036 3.14064 D90 0.00305 -0.00001 0.00000 -0.00048 -0.00048 0.00257 D91 0.00982 -0.00002 0.00000 -0.00088 -0.00088 0.00895 D92 -3.12813 -0.00002 0.00000 -0.00099 -0.00099 -3.12913 D93 3.13897 0.00000 0.00000 0.00019 0.00019 3.13916 D94 -0.00047 0.00002 0.00000 0.00087 0.00087 0.00041 D95 -0.00627 0.00001 0.00000 0.00031 0.00031 -0.00596 D96 3.13748 0.00002 0.00000 0.00099 0.00099 3.13848 D97 -0.00052 0.00000 0.00000 0.00015 0.00015 -0.00037 D98 -3.13565 0.00001 0.00000 0.00051 0.00051 -3.13514 D99 3.13889 -0.00001 0.00000 -0.00054 -0.00054 3.13836 D100 0.00376 -0.00000 0.00000 -0.00017 -0.00017 0.00359 D101 -3.10374 -0.00003 0.00000 -0.00176 -0.00176 -3.10550 D102 0.02393 0.00005 0.00000 0.00178 0.00178 0.02571 D103 -0.00189 -0.00000 0.00000 0.00020 0.00020 -0.00169 D104 3.12577 0.00008 0.00000 0.00374 0.00375 3.12952 D105 -0.02753 0.00005 0.00000 0.00232 0.00232 -0.02520 D106 3.10060 0.00004 0.00000 0.00170 0.00170 3.10230 D107 -3.12874 0.00001 0.00000 0.00029 0.00029 -3.12845 D108 -0.00061 -0.00000 0.00000 -0.00034 -0.00034 -0.00095 D109 -3.14080 -0.00001 0.00000 -0.00050 -0.00050 -3.14130 D110 0.00323 0.00000 0.00000 0.00001 0.00001 0.00325 D111 0.01481 -0.00009 0.00000 -0.00408 -0.00408 0.01073 D112 -3.12434 -0.00008 0.00000 -0.00357 -0.00357 -3.12791 D113 -3.14109 0.00001 0.00000 0.00041 0.00041 -3.14068 D114 -0.00174 0.00002 0.00000 0.00081 0.00081 -0.00092 D115 -0.00193 -0.00000 0.00000 -0.00011 -0.00011 -0.00205 D116 3.13741 0.00001 0.00000 0.00029 0.00030 3.13771 D117 -0.00060 -0.00000 0.00000 -0.00001 -0.00001 -0.00061 D118 3.14034 -0.00001 0.00000 -0.00024 -0.00024 3.14009 D119 -3.13990 -0.00001 0.00000 -0.00043 -0.00043 -3.14033 D120 0.00103 -0.00001 0.00000 -0.00066 -0.00066 0.00037 D121 3.13020 -0.00001 0.00000 -0.00038 -0.00038 3.12982 D122 0.00188 0.00000 0.00000 0.00024 0.00024 0.00212 D123 -0.01075 -0.00000 0.00000 -0.00016 -0.00016 -0.01091 D124 -3.13907 0.00001 0.00000 0.00047 0.00047 -3.13860 Item Value Threshold Converged? Maximum Force 0.002135 0.000002 NO RMS Force 0.000306 0.000001 NO Maximum Displacement 0.137559 0.000006 NO RMS Displacement 0.028133 0.000004 NO Predicted change in Energy=-7.727493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979133 7.888156 6.633939 2 9 0 -2.023434 10.818316 2.909400 3 9 0 2.321492 9.575257 -0.075126 4 8 0 1.091493 8.387739 4.407572 5 7 0 1.141145 11.127727 5.070336 6 7 0 2.168644 10.839343 5.894465 7 7 0 2.757307 12.459872 4.435611 8 7 0 -0.482097 7.357859 6.483797 9 7 0 3.726619 4.303755 12.066991 10 6 0 3.111375 11.663141 5.478835 11 6 0 1.513894 12.089455 4.203671 12 6 0 -0.088799 10.369075 5.136205 13 6 0 -0.056176 9.157722 4.168622 14 6 0 -1.340183 8.291012 4.350859 15 6 0 -1.310816 7.068098 3.424326 16 6 0 -1.465909 7.836093 5.781291 17 6 0 -2.206177 7.215450 8.012723 18 6 0 -0.879688 7.005518 7.758739 19 6 0 2.950462 4.763639 11.341864 20 6 0 0.108749 6.439455 8.694706 21 6 0 -0.144410 6.394810 10.071365 22 6 0 0.781975 5.843924 10.942264 23 6 0 1.985683 5.335286 10.440799 24 6 0 2.254613 5.384897 9.069110 25 6 0 1.319269 5.934585 8.205273 26 6 0 0.043606 9.669264 2.735790 27 6 0 1.154613 9.367341 1.949335 28 6 0 1.244756 9.878678 0.663369 29 6 0 0.266888 10.693243 0.114498 30 6 0 -0.845454 11.002283 0.890547 31 6 0 -0.935044 10.488268 2.173040 32 1 0 4.084914 11.695551 5.946360 33 1 0 0.851659 12.478795 3.442153 34 1 0 1.014109 8.019890 5.304137 35 1 0 -2.208615 8.910562 4.111092 36 1 0 -2.762955 6.993431 8.910773 37 1 0 -1.063918 6.810763 10.469634 38 1 0 0.586428 5.812052 12.008162 39 1 0 3.190808 4.991229 8.689445 40 1 0 1.516570 5.971788 7.140177 41 1 0 1.944814 8.744529 2.348214 42 1 0 0.382232 11.072449 -0.893722 43 1 0 -1.643021 11.634843 0.518912 44 1 0 -0.930915 11.022761 4.901475 45 1 0 -0.181593 10.022091 6.167138 46 1 0 -0.418549 6.473383 3.628954 47 1 0 -2.195407 6.447850 3.584747 48 1 0 -1.291185 7.381785 2.378094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834397 0.000000 3 F 8.715187 5.415807 0.000000 4 O 4.666507 4.225517 4.797674 0.000000 5 N 5.469586 3.844469 5.502651 2.819443 0.000000 6 N 5.979627 5.146316 6.103875 3.062918 1.348371 7 N 7.657674 5.280105 5.371936 4.399772 2.188484 8 N 2.557137 5.208339 7.469701 2.801347 4.341047 9 N 9.345218 12.623949 13.311429 9.071357 10.109622 10 C 7.258034 5.803618 5.985788 3.994469 2.082149 11 C 6.613956 3.975377 5.028072 3.731313 1.347209 12 C 4.092945 2.983838 5.796345 2.418613 1.446601 13 C 4.029052 2.865888 4.882319 1.402539 2.475396 14 C 2.839173 2.988629 5.886127 2.434260 3.836873 15 C 3.709096 3.851897 5.632554 2.911926 5.020165 16 C 1.737690 4.177589 7.187956 2.954948 4.258761 17 C 1.717859 6.249636 9.564610 5.024540 5.930271 18 C 2.540058 6.273888 8.844238 4.126307 5.320139 19 C 8.190682 11.511091 12.405440 8.042032 9.116321 20 C 3.985036 7.562433 9.572849 4.810521 6.015130 21 C 4.699110 8.625073 10.915457 6.130071 7.004530 22 C 6.073424 9.856054 11.733535 7.019187 7.907409 23 C 6.757123 10.141923 11.343491 6.820328 7.944022 24 C 6.291936 9.260980 10.058859 5.665673 7.085908 25 C 4.976122 7.941711 9.100767 4.526851 6.068631 26 C 5.244508 2.371310 3.619234 2.352707 2.963413 27 C 6.420387 3.623126 2.345906 2.646986 3.583265 28 C 7.579652 4.075370 1.340447 4.033044 4.581726 29 C 7.804375 3.615618 2.346752 4.942246 5.051082 30 C 6.872913 2.344621 3.605339 4.791353 4.629573 31 C 5.553243 1.354899 4.061141 3.675895 3.621298 32 H 8.054178 6.877833 6.622961 4.719117 3.123398 33 H 6.777642 3.362615 4.791888 4.210260 2.135455 34 H 4.210904 4.774162 5.750208 0.972178 3.119207 35 H 2.829094 2.262274 6.203878 3.354393 4.129996 36 H 2.455857 7.154936 10.642547 6.089309 6.861731 37 H 4.420563 8.610360 11.414701 6.624293 7.256095 38 H 6.775374 10.708012 12.774115 8.041034 8.757713 39 H 7.119372 9.723795 9.929085 5.854728 7.413209 40 H 4.913256 7.343019 8.105152 3.672144 5.568563 41 H 6.583773 4.512484 2.589319 2.257523 3.706139 42 H 8.837657 4.507277 2.583101 5.984516 6.012403 43 H 7.294958 2.554576 4.506899 5.756989 5.359497 44 H 4.125818 2.281175 6.118822 3.358186 2.081578 45 H 3.549340 3.826122 6.740249 2.718074 2.043292 46 H 4.193818 4.687415 5.554247 2.559537 5.115970 47 H 3.462121 4.425680 6.601342 3.904346 5.936397 48 H 4.606278 3.553620 4.886823 3.287534 5.215024 6 7 8 9 10 6 N 0.000000 7 N 2.258515 0.000000 8 N 4.415254 6.381170 0.000000 9 N 9.123666 11.211591 7.629738 0.000000 10 C 1.319141 1.359581 5.697230 9.896610 0.000000 11 C 2.202331 1.317984 5.618803 11.284728 2.087997 12 C 2.427377 3.600359 3.322364 9.969018 3.468878 13 C 3.279665 4.346397 2.963266 10.012730 4.245840 14 C 4.603105 5.846024 2.481231 10.055317 5.697363 15 C 5.694780 6.829608 3.182938 10.378488 6.700089 16 C 4.716173 6.405134 1.300041 8.885369 5.974052 17 C 6.062893 8.058279 2.308755 7.753266 7.380982 18 C 5.240807 7.349890 1.381196 6.861387 6.543699 19 C 8.197535 10.342419 6.489473 1.157464 9.055613 20 C 5.607453 7.835826 2.465905 5.387254 6.829676 21 C 6.523081 8.773064 3.729899 4.831139 7.710173 22 C 7.235837 9.487319 4.875224 3.508285 8.314953 23 C 7.141237 9.349727 5.083169 2.596039 8.119730 24 C 6.311636 8.472147 4.250413 3.510408 7.282888 25 C 5.487980 7.671876 2.869514 4.834026 6.592531 26 C 3.982725 4.247477 4.434694 11.376493 4.572860 27 C 4.331178 4.279480 5.222852 11.602676 4.642950 28 C 5.398223 4.814580 6.573730 12.933755 5.464182 29 C 6.086545 5.291047 7.228673 13.987758 6.148814 30 C 5.843845 5.260412 6.685678 13.808948 6.094720 31 C 4.858511 4.758141 5.346704 12.564616 5.355568 32 H 2.099495 2.151532 6.321550 9.603602 1.080467 33 H 3.230492 2.149142 6.103645 12.226386 3.149552 34 H 3.103346 4.848352 2.017055 8.179460 4.207412 35 H 5.104998 6.112552 3.319861 10.942852 6.144078 36 H 6.943329 8.965620 3.350424 7.701341 8.251796 37 H 6.900079 9.106242 4.065063 5.637897 8.117064 38 H 8.071825 10.307752 5.835227 3.484139 9.123744 39 H 6.561797 8.606024 4.894492 3.488199 7.404643 40 H 5.066566 7.137880 2.519265 5.651562 6.139622 41 H 4.124833 4.338335 4.991572 10.832818 4.436209 42 H 7.023181 5.997309 8.304999 14.999341 6.957486 43 H 6.637633 5.948453 7.431028 14.694762 6.870656 44 H 3.259898 3.985637 4.017049 10.871168 4.133224 45 H 2.503171 4.192624 2.699760 9.098448 3.743052 46 H 5.557672 6.824574 2.989392 9.648325 6.543394 47 H 6.607946 7.835672 3.488271 10.564847 7.677810 48 H 6.024117 6.812535 4.184733 11.336991 6.879472 11 12 13 14 15 11 C 0.000000 12 C 2.529417 0.000000 13 C 3.325869 1.550695 0.000000 14 C 4.753482 2.549721 1.559830 0.000000 15 C 5.813810 3.914116 2.548456 1.534550 0.000000 16 C 5.427633 2.954415 2.516893 1.506285 2.483778 17 C 7.218292 4.764766 4.813734 3.913569 4.677261 18 C 6.649373 4.337823 4.266039 3.671266 4.356251 19 C 10.328849 8.897653 8.933266 8.928950 9.282049 20 C 7.352981 5.305079 5.282197 4.939299 5.494293 21 C 8.343188 6.336693 6.517963 6.144074 6.782105 22 C 9.216887 7.412527 7.587224 7.344277 7.899225 23 C 9.205604 7.601396 7.623674 7.542219 7.943578 24 C 8.316986 6.767669 6.602177 6.605298 6.885422 25 C 7.343918 5.573736 5.345560 5.242322 5.573119 26 C 3.189631 2.503849 1.524677 2.534344 3.012408 27 C 3.552607 3.564504 2.536767 3.626267 3.679736 28 C 4.182548 4.693093 3.807755 4.774953 4.696083 29 C 4.497306 5.044714 4.347196 5.128366 5.156140 30 C 4.210137 4.358795 3.843324 4.423744 4.702596 31 C 3.561539 3.083940 2.554430 3.120091 3.661214 32 H 3.130858 4.453737 5.171998 6.600621 7.542406 33 H 1.081688 2.864470 3.518728 4.813257 5.826856 34 H 4.245253 2.600630 1.931208 2.554396 3.137654 35 H 4.896019 2.769790 2.167346 1.093391 2.161565 36 H 8.149706 5.726556 5.873568 4.949829 5.675860 37 H 8.589063 6.485207 6.799008 6.301339 7.054328 38 H 10.058631 8.273221 8.547797 8.275951 8.880283 39 H 8.562653 7.232051 6.952727 7.088143 7.231838 40 H 6.785936 5.092076 4.631829 4.617373 4.796202 41 H 3.849278 3.814135 2.736527 3.873948 3.816748 42 H 5.319621 6.089057 5.430074 6.181321 6.127542 43 H 4.873421 5.033604 4.687706 5.094775 5.422818 44 H 2.757147 1.091588 2.186461 2.816581 4.238591 45 H 3.317209 1.091710 2.181038 2.763663 4.186196 46 H 5.966984 4.190102 2.761926 2.162020 1.091649 47 H 6.780095 4.713897 3.501518 2.171539 1.092220 48 H 5.776102 4.239907 2.808058 2.172762 1.092423 16 17 18 19 20 16 C 0.000000 17 C 2.431560 0.000000 18 C 2.223468 1.366803 0.000000 19 C 7.737201 6.609500 5.703934 0.000000 20 C 3.594180 2.534986 1.474269 4.229792 0.000000 21 C 4.714699 3.026936 2.502366 3.721978 1.400455 22 C 5.971378 4.403674 3.774288 2.455409 2.420621 23 C 6.314945 5.196369 4.265380 1.438575 2.791220 24 C 5.537183 4.936145 3.763951 2.456742 2.420124 25 C 4.153148 3.755857 2.486303 3.724259 1.399927 26 C 3.861894 6.239290 5.760037 10.323734 6.778244 27 C 4.888328 7.258803 6.592857 10.613141 7.427407 28 C 6.141090 8.544865 7.944343 11.962580 8.810286 29 C 6.578634 8.977363 8.564366 12.977500 9.578083 30 C 5.859104 8.180285 7.946532 12.749890 9.090368 31 C 4.509471 6.813884 6.582754 11.486334 7.746904 32 H 6.762714 7.994936 7.066004 8.857192 7.140717 33 H 5.691869 7.612048 7.182425 11.239841 8.038336 34 H 2.532182 4.284134 3.261976 7.127888 3.848819 35 H 2.120298 4.253955 4.324415 9.802914 5.699655 36 H 3.490854 1.079717 2.207719 6.597372 2.932620 37 H 4.815959 2.739515 2.724119 4.589853 2.159488 38 H 6.861687 5.072642 4.650962 2.670540 3.405995 39 H 6.183496 5.876441 4.636002 2.672993 3.405359 40 H 3.770594 4.020805 2.682027 4.601070 2.148774 41 H 4.923850 7.187174 6.346318 9.886585 6.997318 42 H 7.644960 10.044952 9.643518 14.003801 10.652576 43 H 6.492650 8.718106 8.627191 13.617996 9.844001 44 H 3.348902 5.079545 4.929992 9.783676 6.039553 45 H 2.564553 3.922035 3.481414 8.014916 4.394107 46 H 2.754359 4.792046 4.189384 8.588507 5.093234 47 H 2.698924 4.494028 4.411839 9.459884 5.605433 48 H 3.437830 5.710860 5.409459 10.256483 6.538149 21 22 23 24 25 21 C 0.000000 22 C 1.385687 0.000000 23 C 2.407565 1.399676 0.000000 24 C 2.789221 2.426535 1.398683 0.000000 25 C 2.415877 2.790702 2.408493 1.386809 0.000000 26 C 8.035425 9.084307 9.051088 7.959604 6.744657 27 C 8.745901 9.665718 9.436795 8.231711 7.137765 28 C 10.128055 11.052107 10.806919 9.584902 8.511271 29 C 10.852874 11.875256 11.759865 10.597861 9.445262 30 C 10.296003 11.414648 11.460257 10.394918 9.158210 31 C 8.931128 10.070619 10.170531 9.152819 7.887065 32 H 7.937299 8.373172 8.065961 7.275021 6.777921 33 H 9.052816 10.013892 10.064629 9.162658 8.107568 34 H 5.168125 6.047908 5.876763 4.759943 3.585835 35 H 6.790788 8.063052 8.392849 7.545373 6.169662 36 H 2.926107 4.244391 5.257375 5.271475 4.275914 37 H 1.084956 2.136698 3.387909 3.873914 3.402146 38 H 2.150561 1.084156 2.154495 3.406366 3.874794 39 H 3.873425 3.406576 2.153588 1.084242 2.151047 40 H 3.395536 3.874511 3.394010 2.147075 1.083855 41 H 8.338651 9.144583 8.781488 7.520209 6.526273 42 H 11.932761 12.945571 12.804587 11.623772 10.491301 43 H 10.997869 12.168057 12.300233 11.285356 10.017398 44 H 6.983143 8.139132 8.458015 7.700797 6.470545 45 H 5.329309 6.417738 6.702790 5.988331 4.807732 46 H 6.448720 7.437874 7.312785 6.158400 4.924735 47 H 6.803353 7.960061 8.107080 7.142183 5.828006 48 H 7.840640 8.944720 8.940539 7.831344 6.547128 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.404484 1.386830 0.000000 29 C 2.823040 2.431603 1.386002 0.000000 30 C 2.443826 2.791834 2.383920 1.391065 0.000000 31 C 1.394708 2.381846 2.720704 2.392540 1.384567 32 H 5.544888 5.475714 6.267178 7.042198 7.095801 33 H 3.007551 3.464308 3.825804 3.821445 3.401613 34 H 3.202923 3.618019 5.004499 5.885363 5.642022 35 H 2.745830 4.024071 4.974918 5.027805 4.074974 36 H 7.291589 8.333331 9.612807 10.012143 9.169063 37 H 8.319254 9.168069 10.531140 11.138830 10.458273 38 H 10.057317 10.683769 12.069597 12.860302 12.352738 39 H 8.199689 8.290086 9.596466 10.704764 10.641757 40 H 5.936293 6.213343 7.568798 8.556518 8.363188 41 H 2.149405 1.082320 2.148273 3.406230 3.873995 42 H 3.906015 3.403959 2.143261 1.083332 2.166968 43 H 3.409217 3.874846 3.382934 2.167468 1.083678 44 H 2.733466 3.975547 4.899389 4.945549 4.011890 45 H 3.456783 4.472584 5.687399 6.106229 5.407763 46 H 3.350371 3.697426 4.812205 5.534297 5.309619 47 H 4.013903 4.735044 5.669193 6.010731 5.461131 48 H 2.672484 3.179339 3.950412 4.303162 3.939477 31 32 33 34 35 31 C 0.000000 32 H 6.394956 0.000000 33 H 2.960600 4.163948 0.000000 34 H 4.438001 4.832472 4.834791 0.000000 35 H 2.804850 7.122702 4.748162 3.550014 0.000000 36 H 7.807188 8.819920 8.547541 5.322373 5.198040 37 H 9.076020 8.416154 9.229383 5.697592 6.793419 38 H 10.995976 9.143326 10.857823 7.071168 8.931783 39 H 9.471200 7.298759 9.437655 5.036975 8.091740 40 H 7.147129 6.386161 7.513895 2.796110 5.629276 41 H 3.371186 5.122033 4.041836 3.182577 4.515116 42 H 3.388438 7.802873 4.582355 6.937639 6.036092 43 H 2.133543 7.891142 3.934593 6.559467 4.543716 44 H 2.780298 5.167493 2.725294 3.600346 2.592027 45 H 4.091189 4.588278 3.811633 2.486620 3.093807 46 H 4.301832 7.274792 6.141115 2.692663 3.062129 47 H 4.461660 8.518100 6.758494 3.965931 2.518365 48 H 3.133547 7.761672 5.630587 3.779323 2.486386 36 37 38 39 40 36 H 0.000000 37 H 2.313038 0.000000 38 H 4.712520 2.467414 0.000000 39 H 6.285308 4.958072 4.297724 0.000000 40 H 4.742689 4.295123 4.958624 2.482902 0.000000 41 H 8.264177 8.874085 10.186227 7.473351 5.552873 42 H 11.075139 12.222077 13.934564 11.692152 9.583683 43 H 9.655065 11.073571 13.072039 11.587110 9.267921 44 H 5.972130 6.983052 8.941969 8.229016 6.042706 45 H 4.833605 5.440827 7.240983 6.560845 4.498390 46 H 5.802094 6.879334 8.465132 6.390055 4.040417 47 H 5.383894 6.986676 8.893636 7.562473 5.162024 48 H 6.707669 8.114847 9.936181 8.101616 5.705175 41 42 43 44 45 41 H 0.000000 42 H 4.286142 0.000000 43 H 4.957098 2.532484 0.000000 44 H 4.469821 5.942317 4.482030 0.000000 45 H 4.553894 7.160788 6.053032 1.778968 0.000000 46 H 3.519075 6.499789 6.149176 4.751702 4.369422 47 H 4.893381 6.934538 6.050568 4.925700 4.847617 48 H 3.511360 5.208272 4.654981 4.444541 4.749659 46 47 48 46 H 0.000000 47 H 1.777591 0.000000 48 H 1.775201 1.773659 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370873 0.0726632 0.0650419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.2014030552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.011997 -0.005872 0.008373 Rot= 1.000000 0.000271 0.000183 -0.000164 Ang= 0.04 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1448 579. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 2780 2662. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87096957 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000327221 -0.000133534 -0.000193211 2 9 -0.000117264 -0.000259053 -0.000017985 3 9 0.000314740 -0.000119198 -0.000178232 4 8 0.000998190 0.000898737 -0.000935357 5 7 0.001367981 0.000179985 0.000544669 6 7 -0.000187164 -0.000591911 0.000550456 7 7 0.000315949 0.000655643 -0.000366798 8 7 -0.000319940 -0.000409803 0.000532347 9 7 -0.000055938 -0.000060270 0.000040507 10 6 -0.001250420 -0.000015072 -0.000613349 11 6 0.000048092 -0.000097851 0.000257720 12 6 -0.000179628 -0.000054213 -0.000251672 13 6 -0.000156897 0.000184851 0.000209661 14 6 0.000253235 -0.000011033 -0.000249778 15 6 -0.000103264 0.000026460 -0.000011156 16 6 -0.000940436 0.000477832 0.000027687 17 6 0.000197280 -0.000025544 -0.000049344 18 6 0.000047612 -0.000076613 0.000270015 19 6 0.000191196 0.000085878 -0.000031092 20 6 0.000121400 -0.000065877 0.000016612 21 6 -0.000058342 0.000038402 -0.000157423 22 6 0.000197903 -0.000107688 0.000060412 23 6 -0.000259876 0.000049414 -0.000056232 24 6 0.000169350 -0.000106002 0.000146742 25 6 -0.000240172 0.000142392 0.000034764 26 6 -0.000056598 -0.000305668 0.000083657 27 6 -0.000088336 -0.000100742 0.000079736 28 6 -0.000504696 0.000198457 0.000391925 29 6 0.000228217 -0.000064364 -0.000138056 30 6 -0.000060354 -0.000013517 0.000084362 31 6 -0.000111733 -0.000166389 0.000049236 32 1 -0.000114084 -0.000030556 -0.000030287 33 1 0.000174052 0.000097317 0.000002228 34 1 -0.000301794 -0.000426562 0.000174751 35 1 -0.000087046 0.000160899 -0.000131931 36 1 -0.000019576 0.000027193 -0.000058798 37 1 0.000014802 -0.000022644 -0.000004182 38 1 -0.000000114 0.000002837 -0.000038319 39 1 -0.000042232 0.000021333 0.000010976 40 1 0.000050397 -0.000050117 0.000014397 41 1 0.000050582 -0.000009776 0.000013998 42 1 -0.000051531 0.000021776 0.000029800 43 1 0.000018990 -0.000000805 -0.000023283 44 1 0.000170440 0.000144460 0.000004747 45 1 0.000086872 -0.000030982 -0.000112253 46 1 -0.000004828 -0.000016600 -0.000017736 47 1 -0.000026294 -0.000055825 -0.000004603 48 1 -0.000005945 0.000014344 0.000039673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367981 RMS 0.000292878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974310 RMS 0.000245516 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= -3.85D-05 DEPred=-7.73D-05 R= 4.98D-01 Trust test= 4.98D-01 RLast= 1.23D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00215 0.00266 0.00309 0.00552 0.00704 Eigenvalues --- 0.01042 0.01106 0.01246 0.01281 0.01480 Eigenvalues --- 0.01574 0.01588 0.01698 0.01708 0.01793 Eigenvalues --- 0.02018 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02179 0.02186 0.02187 0.02203 0.02209 Eigenvalues --- 0.02215 0.02217 0.02230 0.02241 0.02243 Eigenvalues --- 0.02254 0.02265 0.02269 0.02284 0.02368 Eigenvalues --- 0.02461 0.02521 0.02557 0.04212 0.04468 Eigenvalues --- 0.04651 0.05076 0.05393 0.05595 0.05667 Eigenvalues --- 0.05786 0.06330 0.07350 0.09361 0.12593 Eigenvalues --- 0.15360 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16400 Eigenvalues --- 0.17205 0.17531 0.18181 0.21950 0.22047 Eigenvalues --- 0.22382 0.22885 0.23426 0.23545 0.23679 Eigenvalues --- 0.23839 0.24508 0.24635 0.24713 0.24970 Eigenvalues --- 0.24988 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26534 0.27572 0.28859 0.29010 Eigenvalues --- 0.30741 0.31177 0.32823 0.33361 0.34481 Eigenvalues --- 0.34533 0.34540 0.34575 0.34632 0.34734 Eigenvalues --- 0.35256 0.35380 0.35492 0.35498 0.35529 Eigenvalues --- 0.35549 0.35604 0.35715 0.35780 0.36024 Eigenvalues --- 0.36110 0.38232 0.39768 0.41901 0.42531 Eigenvalues --- 0.43052 0.43208 0.44996 0.45766 0.45916 Eigenvalues --- 0.46728 0.46799 0.46856 0.47045 0.47220 Eigenvalues --- 0.47804 0.48008 0.48164 0.49501 0.52344 Eigenvalues --- 0.52796 0.53854 0.54205 0.56533 0.59343 Eigenvalues --- 0.62428 0.64705 1.29549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.27587102D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91876 0.08124 Iteration 1 RMS(Cart)= 0.03279625 RMS(Int)= 0.00020236 Iteration 2 RMS(Cart)= 0.00036914 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28376 -0.00036 0.00005 -0.00119 -0.00114 3.28262 R2 3.24628 0.00009 0.00007 -0.00053 -0.00046 3.24582 R3 2.56039 0.00002 0.00008 -0.00071 -0.00064 2.55975 R4 2.53308 0.00038 -0.00022 0.00246 0.00224 2.53532 R5 2.65041 0.00018 -0.00019 0.00202 0.00183 2.65225 R6 1.83715 0.00035 -0.00008 0.00115 0.00107 1.83822 R7 2.54805 -0.00059 -0.00010 0.00025 0.00015 2.54820 R8 2.54586 0.00021 0.00020 -0.00164 -0.00143 2.54442 R9 2.73368 0.00040 -0.00024 0.00291 0.00267 2.73635 R10 2.49281 -0.00002 -0.00002 0.00017 0.00014 2.49296 R11 2.56924 0.00002 -0.00003 0.00028 0.00025 2.56948 R12 2.49063 -0.00041 -0.00028 0.00219 0.00191 2.49254 R13 2.45672 0.00051 -0.00004 0.00090 0.00086 2.45758 R14 2.61008 0.00006 -0.00004 0.00047 0.00043 2.61051 R15 2.18729 0.00001 -0.00003 0.00030 0.00027 2.18756 R16 2.04179 -0.00011 -0.00004 0.00020 0.00016 2.04194 R17 2.04409 -0.00007 0.00001 -0.00025 -0.00024 2.04386 R18 2.93039 0.00016 -0.00001 0.00046 0.00045 2.93084 R19 2.06280 -0.00005 0.00007 -0.00075 -0.00068 2.06212 R20 2.06303 -0.00010 0.00003 -0.00048 -0.00045 2.06258 R21 2.94765 0.00057 0.00009 0.00059 0.00068 2.94833 R22 2.88122 -0.00065 -0.00010 -0.00055 -0.00064 2.88058 R23 2.89988 0.00001 -0.00000 0.00006 0.00006 2.89994 R24 2.84647 0.00066 0.00001 0.00126 0.00128 2.84774 R25 2.06621 0.00019 0.00005 -0.00013 -0.00008 2.06613 R26 2.06292 -0.00000 -0.00002 0.00017 0.00015 2.06307 R27 2.06400 0.00005 0.00003 -0.00022 -0.00018 2.06381 R28 2.06438 -0.00003 -0.00001 -0.00002 -0.00002 2.06436 R29 2.58288 -0.00018 -0.00002 -0.00007 -0.00009 2.58279 R30 2.04037 -0.00004 -0.00003 0.00019 0.00016 2.04053 R31 2.78596 0.00010 -0.00000 0.00021 0.00021 2.78617 R32 2.71851 0.00009 0.00005 -0.00034 -0.00029 2.71823 R33 2.64648 -0.00007 -0.00009 0.00075 0.00066 2.64713 R34 2.64548 -0.00010 -0.00010 0.00081 0.00071 2.64619 R35 2.61857 0.00012 0.00000 0.00016 0.00016 2.61873 R36 2.05027 -0.00002 0.00003 -0.00028 -0.00025 2.05002 R37 2.64500 -0.00015 -0.00008 0.00050 0.00042 2.64542 R38 2.04876 -0.00004 0.00000 -0.00010 -0.00010 2.04866 R39 2.64313 -0.00011 -0.00006 0.00042 0.00036 2.64349 R40 2.62069 0.00014 0.00001 0.00009 0.00010 2.62079 R41 2.04892 -0.00005 -0.00000 -0.00006 -0.00007 2.04885 R42 2.04819 -0.00001 0.00000 -0.00005 -0.00005 2.04814 R43 2.63480 -0.00024 -0.00005 0.00011 0.00006 2.63486 R44 2.63562 -0.00016 -0.00001 -0.00013 -0.00014 2.63547 R45 2.62073 -0.00014 0.00001 -0.00032 -0.00031 2.62042 R46 2.04529 0.00005 0.00001 -0.00002 -0.00000 2.04528 R47 2.61916 -0.00006 0.00001 -0.00014 -0.00013 2.61903 R48 2.62873 0.00011 0.00001 0.00007 0.00008 2.62881 R49 2.04720 -0.00003 -0.00001 0.00003 0.00002 2.04722 R50 2.61645 -0.00001 -0.00003 0.00024 0.00021 2.61666 R51 2.04785 -0.00001 0.00001 -0.00006 -0.00006 2.04780 A1 1.56106 0.00025 -0.00004 0.00095 0.00091 1.56197 A2 1.87519 -0.00017 0.00024 -0.00296 -0.00272 1.87247 A3 1.91243 0.00043 0.00010 0.00025 0.00034 1.91278 A4 2.10355 -0.00022 -0.00028 0.00210 0.00182 2.10537 A5 2.26388 -0.00020 0.00017 -0.00198 -0.00181 2.26207 A6 1.79102 -0.00083 -0.00032 0.00064 0.00031 1.79134 A7 1.78854 -0.00076 -0.00022 -0.00001 -0.00024 1.78830 A8 1.95498 0.00037 0.00011 0.00013 0.00024 1.95522 A9 2.00602 0.00097 0.00038 -0.00071 -0.00033 2.00569 A10 2.12507 -0.00052 -0.00019 0.00019 0.00000 2.12507 A11 2.15208 -0.00045 -0.00019 0.00052 0.00033 2.15240 A12 1.92671 0.00018 0.00007 -0.00015 -0.00008 1.92663 A13 2.14177 0.00010 0.00003 0.00023 0.00026 2.14203 A14 2.21469 -0.00028 -0.00010 -0.00010 -0.00020 2.21449 A15 1.94269 0.00071 0.00007 0.00157 0.00164 1.94432 A16 1.90930 -0.00029 0.00018 -0.00177 -0.00160 1.90770 A17 1.85662 -0.00030 -0.00025 0.00029 0.00003 1.85666 A18 1.92821 0.00003 -0.00006 0.00209 0.00202 1.93023 A19 1.92062 -0.00031 -0.00005 -0.00144 -0.00149 1.91913 A20 1.90480 0.00014 0.00011 -0.00086 -0.00074 1.90405 A21 1.91746 -0.00036 0.00009 -0.00080 -0.00072 1.91675 A22 1.92691 0.00088 0.00020 0.00296 0.00316 1.93007 A23 1.86580 -0.00036 -0.00026 -0.00034 -0.00060 1.86521 A24 1.92179 -0.00011 0.00019 -0.00127 -0.00108 1.92071 A25 1.90252 0.00075 -0.00004 0.00231 0.00227 1.90478 A26 1.92846 -0.00081 -0.00018 -0.00284 -0.00302 1.92544 A27 1.93533 -0.00018 -0.00006 0.00134 0.00127 1.93660 A28 1.92567 0.00095 0.00031 0.00299 0.00330 1.92896 A29 1.88951 -0.00035 -0.00014 -0.00196 -0.00209 1.88741 A30 1.91165 -0.00034 -0.00005 0.00099 0.00093 1.91259 A31 1.91172 0.00019 0.00000 -0.00158 -0.00157 1.91015 A32 1.88923 -0.00026 -0.00007 -0.00193 -0.00200 1.88724 A33 1.91412 0.00004 -0.00013 0.00136 0.00123 1.91535 A34 1.92663 0.00004 0.00013 -0.00105 -0.00091 1.92572 A35 1.92811 -0.00005 -0.00004 0.00011 0.00007 1.92818 A36 1.90189 -0.00003 0.00005 -0.00055 -0.00050 1.90139 A37 1.89787 0.00000 -0.00007 0.00065 0.00058 1.89845 A38 1.89472 0.00000 0.00005 -0.00053 -0.00048 1.89424 A39 1.98764 -0.00043 -0.00004 -0.00066 -0.00071 1.98693 A40 2.12893 -0.00026 -0.00013 0.00047 0.00033 2.12927 A41 2.16650 0.00068 0.00017 0.00012 0.00029 2.16679 A42 1.92590 0.00008 0.00005 -0.00037 -0.00032 1.92558 A43 2.11305 -0.00009 0.00006 -0.00087 -0.00080 2.11225 A44 2.24393 0.00001 -0.00012 0.00125 0.00113 2.24505 A45 1.99513 -0.00027 -0.00008 -0.00004 -0.00012 1.99501 A46 2.08401 0.00019 0.00003 0.00023 0.00026 2.08427 A47 2.20394 0.00009 0.00005 -0.00019 -0.00014 2.20380 A48 2.11195 -0.00005 0.00006 -0.00073 -0.00067 2.11128 A49 2.09008 0.00012 0.00002 0.00014 0.00016 2.09024 A50 2.08115 -0.00007 -0.00008 0.00059 0.00051 2.08166 A51 2.10556 0.00003 0.00005 -0.00036 -0.00031 2.10525 A52 2.09651 -0.00001 -0.00011 0.00096 0.00086 2.09736 A53 2.08093 -0.00002 0.00005 -0.00058 -0.00053 2.08040 A54 2.08775 0.00000 0.00009 -0.00085 -0.00076 2.08699 A55 2.10484 -0.00001 0.00009 -0.00088 -0.00079 2.10405 A56 2.09056 0.00001 -0.00018 0.00174 0.00155 2.09211 A57 2.09064 0.00003 0.00008 -0.00062 -0.00055 2.09010 A58 2.09372 -0.00004 0.00012 -0.00118 -0.00106 2.09266 A59 2.09881 0.00000 -0.00019 0.00180 0.00161 2.10042 A60 2.08892 -0.00001 0.00014 -0.00134 -0.00120 2.08772 A61 2.09042 0.00001 -0.00019 0.00178 0.00159 2.09201 A62 2.10385 -0.00000 0.00005 -0.00044 -0.00040 2.10345 A63 2.10410 0.00004 -0.00000 0.00016 0.00016 2.10425 A64 2.08127 0.00005 -0.00012 0.00137 0.00125 2.08252 A65 2.09780 -0.00009 0.00013 -0.00153 -0.00141 2.09639 A66 2.10549 -0.00009 -0.00012 0.00094 0.00082 2.10631 A67 2.12973 -0.00012 0.00002 -0.00044 -0.00043 2.12930 A68 2.04732 0.00021 0.00009 -0.00027 -0.00018 2.04714 A69 2.08862 -0.00011 -0.00000 -0.00037 -0.00037 2.08824 A70 2.09266 0.00007 -0.00010 0.00113 0.00103 2.09369 A71 2.10186 0.00004 0.00010 -0.00075 -0.00066 2.10120 A72 2.07101 -0.00010 0.00009 -0.00111 -0.00102 2.06999 A73 2.07326 0.00001 -0.00001 0.00013 0.00012 2.07338 A74 2.13891 0.00009 -0.00008 0.00097 0.00090 2.13981 A75 2.06440 -0.00006 0.00006 -0.00069 -0.00063 2.06378 A76 2.09342 0.00009 -0.00013 0.00148 0.00135 2.09477 A77 2.12536 -0.00003 0.00006 -0.00079 -0.00072 2.12464 A78 2.07832 -0.00004 -0.00000 -0.00005 -0.00005 2.07827 A79 2.12572 -0.00001 0.00008 -0.00083 -0.00075 2.12497 A80 2.07915 0.00005 -0.00008 0.00088 0.00080 2.07995 A81 2.07993 -0.00006 0.00007 -0.00080 -0.00073 2.07920 A82 2.05438 0.00016 -0.00000 0.00044 0.00044 2.05482 A83 2.14879 -0.00009 -0.00007 0.00040 0.00033 2.14912 A84 3.14144 -0.00012 -0.00015 -0.00356 -0.00371 3.13773 A85 3.14157 0.00013 0.00022 0.00348 0.00370 3.14527 D1 -0.00248 0.00006 0.00007 0.00254 0.00261 0.00013 D2 3.12365 -0.00008 -0.00028 -0.00215 -0.00243 3.12122 D3 0.00821 -0.00004 -0.00003 -0.00167 -0.00171 0.00650 D4 -3.10868 -0.00002 0.00011 -0.00216 -0.00205 -3.11073 D5 1.12934 0.00015 -0.00192 0.02840 0.02648 1.15582 D6 -0.99351 -0.00005 -0.00234 0.02858 0.02624 -0.96727 D7 -3.09186 0.00064 -0.00207 0.03053 0.02846 -3.06340 D8 0.00893 0.00000 0.00010 -0.00124 -0.00114 0.00780 D9 3.07119 0.00007 -0.00004 0.00310 0.00307 3.07426 D10 -0.01089 -0.00003 -0.00015 0.00110 0.00095 -0.00994 D11 3.13601 0.00003 -0.00031 0.00419 0.00388 3.13989 D12 -3.06363 -0.00011 0.00003 -0.00402 -0.00398 -3.06761 D13 0.08328 -0.00004 -0.00012 -0.00093 -0.00105 0.08222 D14 -1.58788 0.00016 -0.00017 0.00502 0.00485 -1.58303 D15 2.55951 -0.00015 -0.00025 0.00256 0.00230 2.56181 D16 0.50428 0.00000 -0.00034 0.00433 0.00398 0.50827 D17 1.45650 0.00027 -0.00035 0.01051 0.01016 1.46666 D18 -0.67931 -0.00004 -0.00044 0.00805 0.00761 -0.67169 D19 -2.73453 0.00011 -0.00052 0.00982 0.00930 -2.72523 D20 -0.00442 0.00002 -0.00002 0.00103 0.00101 -0.00341 D21 3.13055 0.00000 -0.00003 0.00044 0.00041 3.13096 D22 -0.00183 -0.00004 -0.00006 -0.00040 -0.00047 -0.00229 D23 -3.13669 -0.00002 -0.00005 0.00020 0.00015 -3.13654 D24 0.00753 0.00003 0.00012 -0.00043 -0.00030 0.00722 D25 -3.13965 -0.00003 0.00029 -0.00368 -0.00338 3.14015 D26 -0.00399 -0.00006 -0.00008 -0.00265 -0.00273 -0.00672 D27 -3.12973 0.00009 0.00028 0.00215 0.00243 -3.12731 D28 0.01069 0.00003 0.00006 0.00133 0.00138 0.01207 D29 3.13799 0.00003 -0.00002 0.00168 0.00166 3.13965 D30 0.93045 -0.00050 -0.00313 0.00165 -0.00148 0.92897 D31 3.05635 0.00029 -0.00270 0.00400 0.00130 3.05765 D32 -1.10867 -0.00030 -0.00284 0.00117 -0.00166 -1.11034 D33 3.05530 -0.00036 -0.00289 0.00190 -0.00099 3.05431 D34 -1.10198 0.00043 -0.00247 0.00425 0.00178 -1.10020 D35 1.01618 -0.00016 -0.00260 0.00143 -0.00118 1.01500 D36 -1.12336 -0.00037 -0.00282 0.00124 -0.00158 -1.12494 D37 1.00254 0.00041 -0.00240 0.00359 0.00119 1.00373 D38 3.12070 -0.00018 -0.00253 0.00077 -0.00177 3.11893 D39 -0.99802 0.00018 0.00070 0.01963 0.02033 -0.97769 D40 1.12312 0.00027 0.00080 0.02380 0.02460 1.14772 D41 -3.09560 0.00029 0.00081 0.02201 0.02282 -3.07278 D42 -3.11830 0.00013 0.00033 0.01953 0.01986 -3.09843 D43 -0.99716 0.00022 0.00044 0.02370 0.02414 -0.97302 D44 1.06730 0.00024 0.00045 0.02190 0.02235 1.08966 D45 1.06228 -0.00021 0.00039 0.01930 0.01968 1.08196 D46 -3.09977 -0.00013 0.00049 0.02347 0.02395 -3.07581 D47 -1.03530 -0.00011 0.00050 0.02167 0.02217 -1.01313 D48 -0.02612 0.00001 -0.00118 -0.02210 -0.02327 -0.04939 D49 -3.12811 -0.00011 -0.00101 -0.02924 -0.03025 3.12483 D50 2.04562 -0.00021 -0.00124 -0.02200 -0.02324 2.02238 D51 -1.05638 -0.00034 -0.00108 -0.02914 -0.03021 -1.08659 D52 -2.12348 -0.00037 -0.00115 -0.02386 -0.02502 -2.14849 D53 1.05772 -0.00050 -0.00099 -0.03100 -0.03199 1.02572 D54 1.00958 0.00042 -0.00020 0.00517 0.00497 1.01456 D55 3.10531 0.00043 -0.00014 0.00470 0.00456 3.10987 D56 -1.08209 0.00042 -0.00001 0.00343 0.00342 -1.07867 D57 -1.11976 -0.00043 -0.00051 -0.00013 -0.00064 -1.12040 D58 0.97597 -0.00042 -0.00045 -0.00060 -0.00105 0.97491 D59 3.07175 -0.00042 -0.00032 -0.00187 -0.00219 3.06956 D60 3.09389 -0.00001 -0.00040 0.00257 0.00217 3.09606 D61 -1.09357 -0.00000 -0.00034 0.00210 0.00176 -1.09181 D62 1.00222 -0.00001 -0.00021 0.00083 0.00062 1.00284 D63 2.37607 -0.00003 -0.00072 0.00426 0.00355 2.37962 D64 -0.78261 -0.00020 -0.00110 -0.00092 -0.00203 -0.78463 D65 -1.77199 0.00014 -0.00062 0.00855 0.00793 -1.76406 D66 1.35251 -0.00003 -0.00101 0.00337 0.00236 1.35487 D67 0.31144 0.00001 -0.00069 0.00607 0.00539 0.31683 D68 -2.84724 -0.00016 -0.00107 0.00089 -0.00018 -2.84742 D69 -0.01234 0.00001 -0.00000 0.00060 0.00060 -0.01175 D70 -3.13849 0.00002 0.00008 0.00021 0.00029 -3.13820 D71 3.10219 -0.00001 -0.00016 0.00110 0.00094 3.10312 D72 -0.02396 -0.00000 -0.00007 0.00071 0.00063 -0.02333 D73 2.84752 0.00001 -0.00009 0.00144 0.00135 2.84887 D74 -0.29668 0.00001 -0.00013 0.00178 0.00165 -0.29503 D75 -0.31023 0.00000 -0.00019 0.00185 0.00166 -0.30856 D76 2.82876 0.00000 -0.00023 0.00219 0.00196 2.83072 D77 3.12561 0.00001 -0.00006 0.00082 0.00076 3.12638 D78 -0.03679 0.00001 -0.00020 0.00211 0.00190 -0.03489 D79 -0.01338 0.00001 -0.00002 0.00048 0.00046 -0.01292 D80 3.10740 0.00001 -0.00016 0.00177 0.00160 3.10900 D81 -3.12909 -0.00001 0.00007 -0.00091 -0.00083 -3.12992 D82 0.00574 -0.00001 0.00010 -0.00137 -0.00127 0.00447 D83 0.00994 -0.00001 0.00004 -0.00057 -0.00054 0.00940 D84 -3.13842 -0.00001 0.00007 -0.00104 -0.00097 -3.13939 D85 0.00718 -0.00000 -0.00002 0.00008 0.00006 0.00724 D86 3.13879 -0.00001 -0.00006 0.00037 0.00031 3.13910 D87 -3.11379 -0.00000 0.00013 -0.00121 -0.00108 -3.11487 D88 0.01782 -0.00000 0.00009 -0.00092 -0.00084 0.01699 D89 3.14064 -0.00001 0.00003 -0.00064 -0.00061 3.14004 D90 0.00257 -0.00001 0.00004 -0.00056 -0.00053 0.00204 D91 0.00895 -0.00001 0.00007 -0.00091 -0.00084 0.00811 D92 -3.12913 -0.00000 0.00008 -0.00084 -0.00075 -3.12988 D93 3.13916 0.00001 -0.00002 0.00055 0.00053 3.13969 D94 0.00041 0.00001 -0.00007 0.00095 0.00088 0.00128 D95 -0.00596 0.00001 -0.00003 0.00048 0.00045 -0.00550 D96 3.13848 0.00000 -0.00008 0.00088 0.00080 3.13927 D97 -0.00037 -0.00000 -0.00001 0.00009 0.00008 -0.00029 D98 -3.13514 0.00001 -0.00004 0.00055 0.00051 -3.13463 D99 3.13836 0.00000 0.00004 -0.00030 -0.00026 3.13810 D100 0.00359 0.00001 0.00001 0.00015 0.00017 0.00376 D101 -3.10550 -0.00001 0.00014 -0.00246 -0.00231 -3.10781 D102 0.02571 -0.00006 -0.00014 -0.00164 -0.00178 0.02393 D103 -0.00169 0.00011 -0.00002 0.00435 0.00433 0.00264 D104 3.12952 0.00005 -0.00030 0.00517 0.00487 3.13439 D105 -0.02520 -0.00011 -0.00019 -0.00040 -0.00059 -0.02580 D106 3.10230 0.00003 -0.00014 0.00312 0.00298 3.10528 D107 -3.12845 -0.00023 -0.00002 -0.00734 -0.00736 -3.13582 D108 -0.00095 -0.00009 0.00003 -0.00382 -0.00379 -0.00474 D109 -3.14130 -0.00003 0.00004 -0.00169 -0.00165 3.14023 D110 0.00325 -0.00006 -0.00000 -0.00207 -0.00207 0.00117 D111 0.01073 0.00002 0.00033 -0.00253 -0.00219 0.00853 D112 -3.12791 0.00000 0.00029 -0.00291 -0.00262 -3.13052 D113 -3.14068 -0.00005 -0.00003 -0.00141 -0.00144 3.14106 D114 -0.00092 0.00000 -0.00007 0.00058 0.00051 -0.00041 D115 -0.00205 -0.00002 0.00001 -0.00103 -0.00102 -0.00307 D116 3.13771 0.00002 -0.00002 0.00096 0.00093 3.13864 D117 -0.00061 0.00005 0.00000 0.00166 0.00166 0.00104 D118 3.14009 0.00007 0.00002 0.00238 0.00240 -3.14069 D119 -3.14033 -0.00000 0.00003 -0.00037 -0.00033 -3.14067 D120 0.00037 0.00003 0.00005 0.00035 0.00041 0.00078 D121 3.12982 0.00015 0.00003 0.00427 0.00430 3.13412 D122 0.00212 0.00001 -0.00002 0.00080 0.00078 0.00291 D123 -0.01091 0.00012 0.00001 0.00356 0.00357 -0.00733 D124 -3.13860 -0.00002 -0.00004 0.00010 0.00006 -3.13854 Item Value Threshold Converged? Maximum Force 0.000974 0.000002 NO RMS Force 0.000246 0.000001 NO Maximum Displacement 0.157503 0.000006 NO RMS Displacement 0.032764 0.000004 NO Predicted change in Energy=-6.458543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973544 7.886340 6.617933 2 9 0 -2.054373 10.763365 2.920294 3 9 0 2.305561 9.658604 -0.096818 4 8 0 1.112874 8.373631 4.370189 5 7 0 1.173231 11.105302 5.072434 6 7 0 2.212895 10.802897 5.876157 7 7 0 2.777157 12.455114 4.443539 8 7 0 -0.476451 7.355760 6.483237 9 7 0 3.697215 4.322041 12.104209 10 6 0 3.148103 11.637345 5.464554 11 6 0 1.530492 12.085862 4.221669 12 6 0 -0.057476 10.345413 5.140790 13 6 0 -0.038329 9.147391 4.156021 14 6 0 -1.323235 8.282042 4.341418 15 6 0 -1.296973 7.055784 3.419167 16 6 0 -1.456127 7.833838 5.774032 17 6 0 -2.208756 7.218729 8.003426 18 6 0 -0.881031 7.007514 7.757353 19 6 0 2.928759 4.780705 11.369937 20 6 0 0.102077 6.444338 8.700819 21 6 0 -0.160437 6.403192 10.076188 22 6 0 0.761075 5.855912 10.954629 23 6 0 1.968667 5.347895 10.461323 24 6 0 2.247309 5.393208 9.091229 25 6 0 1.316477 5.939297 8.220184 26 6 0 0.042858 9.675341 2.728338 27 6 0 1.155288 9.405610 1.932197 28 6 0 1.224904 9.930147 0.650457 29 6 0 0.224539 10.725003 0.113542 30 6 0 -0.891123 10.998761 0.898105 31 6 0 -0.960055 10.472285 2.176936 32 1 0 4.128115 11.662293 5.919023 33 1 0 0.855578 12.491380 3.480167 34 1 0 1.032959 7.975100 5.253943 35 1 0 -2.189710 8.902552 4.097283 36 1 0 -2.771391 7.000909 8.898955 37 1 0 -1.083303 6.817750 10.467724 38 1 0 0.557758 5.826734 12.019098 39 1 0 3.185970 4.999448 8.717904 40 1 0 1.521280 5.972613 7.156403 41 1 0 1.962350 8.797225 2.319406 42 1 0 0.323486 11.115236 -0.892220 43 1 0 -1.706844 11.612800 0.534999 44 1 0 -0.900634 11.004389 4.927224 45 1 0 -0.138716 9.982824 6.167065 46 1 0 -0.408400 6.456681 3.627464 47 1 0 -2.184960 6.440730 3.580158 48 1 0 -1.274468 7.365678 2.371876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.774377 0.000000 3 F 8.723402 5.415948 0.000000 4 O 4.689202 4.224272 4.798730 0.000000 5 N 5.472297 3.894362 5.486007 2.821137 0.000000 6 N 5.996306 5.191172 6.082305 3.062568 1.348451 7 N 7.659781 5.340972 5.353290 4.408369 2.188625 8 N 2.556390 5.176502 7.505984 2.833193 4.332537 9 N 9.343579 12.606178 13.389573 9.105453 10.091035 10 C 7.271511 5.856864 5.962730 3.998952 2.082533 11 C 6.607905 4.036562 5.014145 3.738598 1.346452 12 C 4.090531 3.015442 5.786898 2.418980 1.448014 13 C 4.033205 2.864058 4.882806 1.403509 2.478125 14 C 2.839475 2.951461 5.895848 2.437999 3.838949 15 C 3.705781 3.816894 5.667016 2.906635 5.023325 16 C 1.737089 4.133261 7.207423 2.976897 4.255378 17 C 1.717614 6.198912 9.588848 5.056425 5.927395 18 C 2.539532 6.235406 8.880915 4.161107 5.312312 19 C 8.189243 11.490009 12.476728 8.074840 9.096206 20 C 3.984623 7.531184 9.622123 4.847498 6.003094 21 C 4.698173 8.590979 10.962157 6.169471 6.994717 22 C 6.072639 9.826514 11.788994 7.058153 7.894694 23 C 6.755797 10.118265 11.409208 6.854879 7.925943 24 C 6.292075 9.242483 10.130015 5.697200 7.066285 25 C 4.976189 7.919792 9.164281 4.559595 6.051154 26 C 5.237189 2.370448 3.619615 2.352670 2.969397 27 C 6.427407 3.622398 2.346068 2.647751 3.570765 28 C 7.577261 4.074318 1.341632 4.033819 4.575755 29 C 7.784140 3.615628 2.347789 4.943392 5.063126 30 C 6.836671 2.344741 3.606200 4.791938 4.658103 31 C 5.519393 1.354563 4.061562 3.675832 3.651785 32 H 8.073404 6.929907 6.597486 4.722909 3.123826 33 H 6.761224 3.430352 4.787682 4.220686 2.134813 34 H 4.233251 4.769902 5.751899 0.972746 3.138597 35 H 2.828561 2.205956 6.194316 3.355785 4.136713 36 H 2.455181 7.100322 10.665961 6.122222 6.859181 37 H 4.419931 8.571730 11.452703 6.665125 7.251497 38 H 6.773821 10.676225 12.827059 8.080882 8.746327 39 H 7.119244 9.710624 10.009104 5.880941 7.390672 40 H 4.914849 7.326747 8.173790 3.700632 5.550546 41 H 6.608335 4.512299 2.588031 2.259812 3.678191 42 H 8.814680 4.507027 2.585162 5.986024 6.024887 43 H 7.245213 2.555767 4.507490 5.757751 5.398212 44 H 4.108246 2.327439 6.109977 3.359373 2.081391 45 H 3.554543 3.849741 6.731704 2.717488 2.044353 46 H 4.191275 4.664423 5.611432 2.557462 5.118513 47 H 3.455391 4.374659 6.636237 3.903327 5.938230 48 H 4.602928 3.528922 4.916153 3.272404 5.221976 6 7 8 9 10 6 N 0.000000 7 N 2.258452 0.000000 8 N 4.414054 6.383552 0.000000 9 N 9.110068 11.210676 7.630090 0.000000 10 C 1.319217 1.359712 5.701497 9.894454 0.000000 11 C 2.202045 1.318995 5.613944 11.274131 2.088682 12 C 2.429946 3.601686 3.303895 9.943234 3.471260 13 C 3.281399 4.353235 2.969482 10.020578 4.250350 14 C 4.605904 5.851339 2.482424 10.057208 5.701960 15 C 5.691821 6.841099 3.186183 10.384855 6.703209 16 C 4.720960 6.406801 1.300498 8.885988 5.980081 17 C 6.076391 8.059271 2.308817 7.751626 7.393644 18 C 5.245590 7.351194 1.381424 6.860558 6.551808 19 C 8.182963 10.338981 6.488930 1.157606 9.051805 20 C 5.606363 7.836448 2.466385 5.386300 6.835131 21 C 6.529193 8.773936 3.730489 4.829652 7.720748 22 C 7.236803 9.487273 4.875896 3.506453 8.322487 23 C 7.130248 9.347723 5.082843 2.596022 8.118864 24 C 6.293060 8.470672 4.251130 3.511079 7.276912 25 C 5.472900 7.671539 2.870182 4.834158 6.589090 26 C 3.986128 4.259747 4.444030 11.398206 4.580271 27 C 4.315758 4.270453 5.251325 11.652205 4.629200 28 C 5.389412 4.813774 6.598742 12.990443 5.457907 29 C 6.096504 5.315827 7.239902 14.029736 6.165461 30 C 5.869778 5.305407 6.681100 13.827805 6.129893 31 C 4.884788 4.799569 5.337680 12.572447 5.389133 32 H 2.099635 2.151908 6.329817 9.608408 1.080551 33 H 3.230178 2.149852 6.096500 12.214217 3.150053 34 H 3.126633 4.875398 2.042808 8.207876 4.234410 35 H 5.114551 6.116400 3.319728 10.942935 6.151484 36 H 6.959564 8.965795 3.350875 7.700185 8.266321 37 H 6.915837 9.108997 4.066186 5.635601 8.134187 38 H 8.076967 10.307776 5.835518 3.482461 9.134284 39 H 6.534709 8.603736 4.894821 3.491033 7.392388 40 H 5.044701 7.138605 2.521344 5.651536 6.131729 41 H 4.090962 4.307668 5.036175 10.898596 4.400482 42 H 7.034085 6.023795 8.316906 15.047814 6.975646 43 H 6.674448 6.007698 7.417397 14.703932 6.918931 44 H 3.261156 3.983052 3.989185 10.830656 4.132992 45 H 2.507433 4.193456 2.667488 9.055855 3.746217 46 H 5.551342 6.840683 2.994730 9.657534 6.546976 47 H 6.606152 7.844798 3.490580 10.571105 7.680971 48 H 6.021309 6.827138 4.188105 11.344587 6.882654 11 12 13 14 15 11 C 0.000000 12 C 2.528950 0.000000 13 C 3.331684 1.550933 0.000000 14 C 4.756800 2.549243 1.560187 0.000000 15 C 5.825826 3.914332 2.549894 1.534582 0.000000 16 C 5.423046 2.943676 2.520621 1.506961 2.485173 17 C 7.209206 4.753824 4.820064 3.914727 4.676893 18 C 6.641244 4.320441 4.273033 3.672680 4.358347 19 C 10.315920 8.870504 8.939359 8.929664 9.286956 20 C 7.343701 5.283715 5.289744 4.940956 5.497913 21 C 8.332308 6.317425 6.526401 6.145711 6.784800 22 C 9.205272 7.390965 7.595653 7.346088 7.903065 23 C 9.193773 7.575520 7.630270 7.543147 7.948160 24 C 8.307711 6.741093 6.608654 6.607182 6.891907 25 C 7.335816 5.548358 5.352082 5.244174 5.579106 26 C 3.202141 2.505792 1.524337 2.531703 3.022328 27 C 3.544886 3.556557 2.537084 3.634533 3.707607 28 C 4.182589 4.688287 3.807551 4.778332 4.720973 29 C 4.520416 5.049440 4.347366 5.122362 5.167719 30 C 4.253479 4.372895 3.843026 4.407231 4.697609 31 C 3.603802 3.100835 2.553762 3.100653 3.650908 32 H 3.131783 4.456343 5.176115 6.605464 7.543261 33 H 1.081563 2.862955 3.526771 4.817417 5.846614 34 H 4.267492 2.611558 1.930636 2.545303 3.104856 35 H 4.897839 2.777980 2.166065 1.093350 2.160410 36 H 8.138793 5.716192 5.879833 4.950717 5.674944 37 H 8.578935 6.470931 6.808582 6.303439 7.055811 38 H 10.046033 8.252762 8.556287 8.277284 8.883096 39 H 8.554180 7.203820 6.957895 7.089568 7.238916 40 H 6.781192 5.067203 4.638306 4.620483 4.804450 41 H 3.823642 3.799578 2.738337 3.892173 3.855552 42 H 5.343299 6.093848 5.430292 6.174921 6.139471 43 H 4.929063 5.053711 4.687642 5.072468 5.408587 44 H 2.752774 1.091227 2.187868 2.816547 4.245327 45 H 3.315658 1.091471 2.179982 2.762016 4.178524 46 H 5.983315 4.187546 2.766992 2.163006 1.091730 47 H 6.788493 4.712570 3.502236 2.170833 1.092122 48 H 5.793934 4.245796 2.808152 2.172832 1.092410 16 17 18 19 20 16 C 0.000000 17 C 2.432079 0.000000 18 C 2.224209 1.366754 0.000000 19 C 7.737118 6.608435 5.702977 0.000000 20 C 3.595106 2.534952 1.474380 4.228712 0.000000 21 C 4.715305 3.026062 2.502290 3.721476 1.400802 22 C 5.972165 4.403040 3.774292 2.455078 2.420782 23 C 6.315047 5.195395 4.264571 1.438424 2.790291 24 C 5.538583 4.936836 3.764535 2.456022 2.420603 25 C 4.154549 3.756487 2.486834 3.723270 1.400301 26 C 3.861909 6.239492 5.767310 10.342298 6.790686 27 C 4.904045 7.277298 6.620416 10.658606 7.462749 28 C 6.150891 8.556165 7.967730 12.013623 8.844203 29 C 6.574543 8.970237 8.571455 13.013605 9.595853 30 C 5.840431 8.155390 7.935958 12.763815 9.089090 31 C 4.488495 6.789173 6.569013 11.490354 7.740383 32 H 6.772138 8.015356 7.080817 8.860427 7.153630 33 H 5.683177 7.592817 7.168188 11.225019 8.024318 34 H 2.546762 4.317461 3.296459 7.155669 3.884678 35 H 2.119383 4.253655 4.324340 9.802033 5.699793 36 H 3.491251 1.079804 2.208339 6.597483 2.933572 37 H 4.816864 2.738648 2.724525 4.589138 2.160212 38 H 6.861854 5.071180 4.650465 2.671560 3.405885 39 H 6.184594 5.876968 4.636323 2.673441 3.405642 40 H 3.773600 4.022862 2.683889 4.599512 2.149856 41 H 4.954648 7.224809 6.392116 9.948794 7.051179 42 H 7.640256 10.036311 9.650873 14.045435 10.672053 43 H 6.464587 8.679699 8.605406 13.622122 9.831877 44 H 3.328371 5.050290 4.897451 9.742025 6.003292 45 H 2.551115 3.911203 3.454348 7.971282 4.358759 46 H 2.757181 4.792811 4.193182 8.596012 5.098986 47 H 2.699080 4.491230 4.412531 9.465013 5.608183 48 H 3.439018 5.710416 5.411695 10.262277 6.542114 21 22 23 24 25 21 C 0.000000 22 C 1.385770 0.000000 23 C 2.407294 1.399897 0.000000 24 C 2.790600 2.428013 1.398875 0.000000 25 C 2.416862 2.791526 2.407864 1.386860 0.000000 26 C 8.046066 9.098117 9.068328 7.980141 6.763173 27 C 8.778965 9.703610 9.480117 8.279107 7.181928 28 C 10.158887 11.090108 10.853723 9.637207 8.557806 29 C 10.866488 11.896431 11.791176 10.635718 9.476970 30 C 10.290304 11.415442 11.470214 10.411496 9.169761 31 C 8.921608 10.065838 10.171915 9.159239 7.889957 32 H 7.958130 8.390968 8.072628 7.273359 6.778889 33 H 9.033593 9.995296 10.050118 9.154506 8.099999 34 H 5.210483 6.087914 5.907161 4.781796 3.608803 35 H 6.790586 8.063023 8.392180 7.546001 6.170295 36 H 2.925787 4.244424 5.257528 5.273426 4.277665 37 H 1.084823 2.136338 3.387483 3.875182 3.403243 38 H 2.150118 1.084104 2.155601 3.408070 3.875573 39 H 3.874774 3.408312 2.154704 1.084206 2.150825 40 H 3.396868 3.875313 3.393070 2.146248 1.083829 41 H 8.390785 9.201166 8.842438 7.584597 6.588178 42 H 11.947532 12.969187 12.840241 11.666703 10.526742 43 H 10.980240 12.157346 12.300012 11.292817 10.019539 44 H 6.944835 8.099241 8.417545 7.663801 6.435397 45 H 5.300517 6.384497 6.660652 5.942090 4.762667 46 H 6.453711 7.444188 7.319937 6.167373 4.933149 47 H 6.804301 7.962661 8.111556 7.149421 5.834495 48 H 7.843715 8.949105 8.945866 7.838575 6.553645 26 27 28 29 30 26 C 0.000000 27 C 1.394309 0.000000 28 C 2.404111 1.386666 0.000000 29 C 2.823465 2.431995 1.385930 0.000000 30 C 2.444077 2.792002 2.383450 1.391108 0.000000 31 C 1.394632 2.381674 2.719944 2.392639 1.384679 32 H 5.551377 5.461237 6.259933 7.058331 7.130403 33 H 3.025862 3.465259 3.834524 3.853889 3.456287 34 H 3.201531 3.618746 5.005111 5.885510 5.640740 35 H 2.730489 4.016177 4.959450 5.002011 4.039202 36 H 7.290343 8.350875 9.622293 10.001397 9.139575 37 H 8.326594 9.195843 10.554315 11.143884 10.444874 38 H 10.069514 10.719653 12.104920 12.878133 12.350125 39 H 8.223018 8.341687 9.656152 10.751144 10.666006 40 H 5.958497 6.261928 7.620843 8.594686 8.381416 41 H 2.150061 1.082318 2.147727 3.406193 3.874166 42 H 3.906468 3.404710 2.144025 1.083343 2.166589 43 H 3.409683 3.875003 3.382277 2.167037 1.083647 44 H 2.737087 3.969017 4.895165 4.951323 4.029134 45 H 3.457218 4.465617 5.682886 6.109658 5.418503 46 H 3.372215 3.743693 4.857492 5.564785 5.320988 47 H 4.018890 4.760625 5.690901 6.014824 5.444545 48 H 2.682714 3.202867 3.973241 4.316498 3.939320 31 32 33 34 35 31 C 0.000000 32 H 6.427194 0.000000 33 H 3.011924 4.164721 0.000000 34 H 4.435765 4.859806 4.855361 0.000000 35 H 2.768365 7.130906 4.747030 3.547341 0.000000 36 H 7.779263 8.843737 8.524286 5.358007 5.197178 37 H 9.061345 8.445067 9.207350 5.744696 6.793604 38 H 10.988769 9.165812 10.836030 7.113973 8.931091 39 H 9.482918 7.287995 9.433645 5.048661 8.092113 40 H 7.155359 6.379589 7.513467 2.804953 5.631536 41 H 3.371436 5.084918 4.027293 3.186089 4.517913 42 H 3.388301 7.820966 4.614615 6.938237 6.008932 43 H 2.134110 7.939579 4.001490 6.558034 4.502051 44 H 2.801919 5.167671 2.718344 3.608618 2.601583 45 H 4.103084 4.592166 3.808004 2.497513 3.107661 46 H 4.305047 7.275274 6.167409 2.651141 3.062038 47 H 4.441042 8.519973 6.772388 3.938382 2.515554 48 H 3.128556 7.760867 5.660232 3.741915 2.485293 36 37 38 39 40 36 H 0.000000 37 H 2.311758 0.000000 38 H 4.711392 2.466162 0.000000 39 H 6.287192 4.959313 4.299975 0.000000 40 H 4.745619 4.296854 4.959381 2.481235 0.000000 41 H 8.302140 8.921290 10.241128 7.540632 5.618675 42 H 11.062236 12.226847 13.954400 11.745261 9.626090 43 H 9.610336 11.047186 13.057239 11.603274 9.277687 44 H 5.941569 6.946831 8.901107 8.193223 6.012793 45 H 4.825559 5.422694 7.211411 6.511095 4.451536 46 H 5.802458 6.882951 8.470526 6.399656 4.051098 47 H 5.380270 6.985296 8.894672 7.571038 5.171545 48 H 6.706459 8.116621 9.939532 8.109663 5.713890 41 42 43 44 45 41 H 0.000000 42 H 4.286443 0.000000 43 H 4.957273 2.531159 0.000000 44 H 4.457462 5.947830 4.506858 0.000000 45 H 4.541432 7.164461 6.069267 1.778010 0.000000 46 H 3.579053 6.531871 6.151005 4.755346 4.353847 47 H 4.933837 6.938694 6.020955 4.928597 4.840003 48 H 3.539643 5.221778 4.647484 4.462037 4.747931 46 47 48 46 H 0.000000 47 H 1.777261 0.000000 48 H 1.775627 1.773266 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2380763 0.0725998 0.0647708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8403220631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.016197 0.002579 -0.002893 Rot= 1.000000 -0.000027 0.000327 -0.000325 Ang= -0.05 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2400 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3122 1512. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87092517 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038720 0.000227483 -0.000169101 2 9 0.000033509 0.000819768 0.000147243 3 9 -0.000452064 0.000109793 0.000240931 4 8 -0.000338478 0.000100233 0.000372809 5 7 0.000575578 -0.000437475 0.000655289 6 7 -0.000293050 -0.000901556 0.000619327 7 7 -0.000438119 0.000398647 -0.000510683 8 7 -0.000108052 -0.000150726 -0.000380519 9 7 -0.000125857 0.000166129 -0.000269455 10 6 -0.001663695 0.000109573 -0.000817910 11 6 0.001189274 0.000526327 0.000219548 12 6 0.000946046 0.000119868 -0.000217374 13 6 -0.000227468 -0.000092740 0.000086003 14 6 -0.000113055 -0.000045981 0.000370513 15 6 0.000083604 0.000007610 0.000169384 16 6 -0.000201339 -0.000381570 0.000000444 17 6 0.000059208 -0.000018499 -0.000132765 18 6 0.000376372 -0.000119297 0.000007607 19 6 0.000197710 -0.000302381 0.000533251 20 6 0.000187360 -0.000049675 0.000039595 21 6 0.000246024 -0.000164342 -0.000411138 22 6 0.000232527 -0.000059722 -0.000384246 23 6 0.000093292 0.000038433 -0.000023332 24 6 -0.000404702 0.000118142 0.000310157 25 6 -0.000374929 0.000141609 0.000166711 26 6 -0.000140314 -0.000595221 -0.000173023 27 6 -0.000005998 0.000102743 0.000225686 28 6 0.000429609 -0.000011859 -0.000227636 29 6 0.000093608 -0.000076211 -0.000045355 30 6 -0.000002591 -0.000052428 0.000119688 31 6 0.000093111 0.000046817 -0.000104446 32 1 -0.000171474 -0.000026928 -0.000066678 33 1 0.000153464 0.000017010 -0.000161859 34 1 0.000025158 0.000321178 0.000076194 35 1 0.000172882 -0.000326674 0.000198139 36 1 0.000078296 -0.000007506 -0.000091988 37 1 -0.000053131 0.000076827 -0.000060325 38 1 0.000154807 -0.000060099 0.000004738 39 1 -0.000001495 0.000011059 0.000147718 40 1 -0.000098258 0.000069116 0.000012394 41 1 0.000051752 -0.000000796 0.000083669 42 1 0.000054051 -0.000028363 0.000052089 43 1 -0.000041670 -0.000012168 0.000043079 44 1 -0.000372857 0.000324664 -0.000450457 45 1 0.000174446 0.000089723 -0.000075613 46 1 -0.000078258 0.000011766 -0.000122558 47 1 -0.000089477 -0.000088618 -0.000012436 48 1 0.000133364 0.000056321 0.000006691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663695 RMS 0.000316201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428151 RMS 0.000308747 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= 4.44D-05 DEPred=-6.46D-05 R=-6.87D-01 Trust test=-6.87D-01 RLast= 1.10D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00224 0.00301 0.00310 0.00623 0.00738 Eigenvalues --- 0.01075 0.01106 0.01203 0.01304 0.01534 Eigenvalues --- 0.01575 0.01655 0.01698 0.01711 0.01793 Eigenvalues --- 0.02019 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02190 0.02204 0.02209 Eigenvalues --- 0.02215 0.02216 0.02232 0.02242 0.02250 Eigenvalues --- 0.02264 0.02267 0.02283 0.02368 0.02458 Eigenvalues --- 0.02517 0.02552 0.02657 0.04244 0.04533 Eigenvalues --- 0.04755 0.05340 0.05413 0.05591 0.05661 Eigenvalues --- 0.05835 0.06314 0.07424 0.09371 0.12572 Eigenvalues --- 0.15011 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16065 0.16662 Eigenvalues --- 0.17285 0.17695 0.19380 0.21877 0.22038 Eigenvalues --- 0.22395 0.22764 0.23343 0.23531 0.23709 Eigenvalues --- 0.23754 0.24443 0.24652 0.24864 0.24977 Eigenvalues --- 0.24995 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.26494 0.27131 0.28003 0.29010 0.29039 Eigenvalues --- 0.30713 0.31576 0.32888 0.33381 0.34497 Eigenvalues --- 0.34535 0.34541 0.34632 0.34716 0.34871 Eigenvalues --- 0.35254 0.35381 0.35493 0.35497 0.35529 Eigenvalues --- 0.35549 0.35606 0.35717 0.35781 0.36025 Eigenvalues --- 0.36140 0.38314 0.39806 0.41894 0.42538 Eigenvalues --- 0.43063 0.43190 0.44814 0.45767 0.46192 Eigenvalues --- 0.46728 0.46750 0.46871 0.47056 0.47240 Eigenvalues --- 0.47807 0.48032 0.48216 0.49531 0.52402 Eigenvalues --- 0.52569 0.53818 0.54171 0.56312 0.59801 Eigenvalues --- 0.63015 0.64927 1.29560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.85345315D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37024 0.33984 0.28992 Iteration 1 RMS(Cart)= 0.05056190 RMS(Int)= 0.00027019 Iteration 2 RMS(Cart)= 0.00074589 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28262 -0.00027 0.00089 -0.00192 -0.00102 3.28160 R2 3.24582 0.00022 0.00054 -0.00060 -0.00006 3.24576 R3 2.55975 0.00023 0.00068 -0.00094 -0.00026 2.55950 R4 2.53532 -0.00052 -0.00219 0.00331 0.00112 2.53644 R5 2.65225 -0.00042 -0.00183 0.00269 0.00086 2.65310 R6 1.83822 -0.00006 -0.00095 0.00160 0.00065 1.83888 R7 2.54820 -0.00092 -0.00047 0.00001 -0.00046 2.54775 R8 2.54442 0.00070 0.00163 -0.00209 -0.00046 2.54397 R9 2.73635 -0.00070 -0.00254 0.00364 0.00111 2.73746 R10 2.49296 -0.00004 -0.00017 0.00023 0.00006 2.49302 R11 2.56948 -0.00006 -0.00026 0.00035 0.00009 2.56958 R12 2.49254 -0.00143 -0.00221 0.00263 0.00043 2.49296 R13 2.45758 -0.00013 -0.00068 0.00117 0.00049 2.45808 R14 2.61051 -0.00025 -0.00042 0.00051 0.00010 2.61061 R15 2.18756 -0.00032 -0.00028 0.00037 0.00009 2.18765 R16 2.04194 -0.00018 -0.00026 0.00018 -0.00008 2.04187 R17 2.04386 0.00002 0.00019 -0.00033 -0.00013 2.04372 R18 2.93084 -0.00036 -0.00031 0.00016 -0.00014 2.93069 R19 2.06212 0.00057 0.00068 -0.00057 0.00012 2.06224 R20 2.06258 -0.00011 0.00039 -0.00079 -0.00040 2.06218 R21 2.94833 0.00020 -0.00011 0.00082 0.00072 2.94904 R22 2.88058 -0.00023 0.00006 -0.00077 -0.00071 2.87987 R23 2.89994 -0.00002 -0.00005 0.00007 0.00002 2.89996 R24 2.84774 -0.00054 -0.00076 0.00105 0.00029 2.84803 R25 2.06613 -0.00037 0.00024 -0.00063 -0.00039 2.06574 R26 2.06307 -0.00010 -0.00016 0.00017 0.00000 2.06307 R27 2.06381 0.00012 0.00024 -0.00024 0.00001 2.06382 R28 2.06436 0.00001 -0.00000 -0.00000 -0.00001 2.06435 R29 2.58279 0.00011 -0.00001 0.00002 0.00001 2.58280 R30 2.04053 -0.00011 -0.00021 0.00020 -0.00001 2.04053 R31 2.78617 0.00008 -0.00014 0.00035 0.00021 2.78639 R32 2.71823 0.00027 0.00037 -0.00032 0.00005 2.71827 R33 2.64713 -0.00040 -0.00074 0.00086 0.00012 2.64725 R34 2.64619 -0.00055 -0.00081 0.00085 0.00004 2.64622 R35 2.61873 0.00014 -0.00010 0.00029 0.00020 2.61892 R36 2.05002 0.00005 0.00025 -0.00036 -0.00011 2.04991 R37 2.64542 -0.00046 -0.00054 0.00046 -0.00008 2.64534 R38 2.04866 -0.00002 0.00007 -0.00016 -0.00008 2.04858 R39 2.64349 -0.00033 -0.00045 0.00044 -0.00001 2.64348 R40 2.62079 0.00019 -0.00002 0.00022 0.00020 2.62099 R41 2.04885 -0.00006 0.00003 -0.00013 -0.00010 2.04875 R42 2.04814 -0.00003 0.00005 -0.00011 -0.00006 2.04808 R43 2.63486 -0.00015 -0.00022 0.00014 -0.00008 2.63478 R44 2.63547 0.00030 0.00005 0.00008 0.00013 2.63561 R45 2.62042 -0.00008 0.00024 -0.00051 -0.00027 2.62015 R46 2.04528 0.00007 0.00004 0.00002 0.00007 2.04535 R47 2.61903 -0.00016 0.00012 -0.00032 -0.00021 2.61882 R48 2.62881 0.00009 -0.00001 0.00012 0.00011 2.62893 R49 2.04722 -0.00005 -0.00004 0.00000 -0.00004 2.04718 R50 2.61666 -0.00011 -0.00023 0.00030 0.00007 2.61673 R51 2.04780 0.00001 0.00006 -0.00009 -0.00003 2.04777 A1 1.56197 -0.00036 -0.00070 0.00084 0.00014 1.56211 A2 1.87247 -0.00024 0.00258 -0.00482 -0.00224 1.87023 A3 1.91278 0.00054 0.00013 0.00088 0.00101 1.91379 A4 2.10537 -0.00033 -0.00214 0.00282 0.00068 2.10605 A5 2.26207 -0.00021 0.00174 -0.00319 -0.00145 2.26062 A6 1.79134 -0.00124 -0.00136 -0.00018 -0.00154 1.78980 A7 1.78830 -0.00079 -0.00065 -0.00079 -0.00144 1.78686 A8 1.95522 0.00004 0.00023 -0.00004 0.00019 1.95541 A9 2.00569 0.00129 0.00156 0.00017 0.00174 2.00742 A10 2.12507 -0.00067 -0.00067 -0.00035 -0.00103 2.12405 A11 2.15240 -0.00062 -0.00089 0.00018 -0.00071 2.15169 A12 1.92663 0.00020 0.00030 -0.00007 0.00023 1.92686 A13 2.14203 0.00008 -0.00005 0.00046 0.00042 2.14244 A14 2.21449 -0.00028 -0.00024 -0.00042 -0.00066 2.21383 A15 1.94432 0.00016 -0.00078 0.00198 0.00119 1.94552 A16 1.90770 -0.00003 0.00165 -0.00311 -0.00146 1.90624 A17 1.85666 -0.00013 -0.00093 0.00081 -0.00011 1.85654 A18 1.93023 -0.00026 -0.00151 0.00195 0.00044 1.93067 A19 1.91913 0.00012 0.00077 -0.00114 -0.00037 1.91876 A20 1.90405 0.00016 0.00087 -0.00061 0.00027 1.90432 A21 1.91675 0.00009 0.00076 -0.00154 -0.00078 1.91597 A22 1.93007 -0.00063 -0.00128 0.00222 0.00094 1.93101 A23 1.86521 0.00019 -0.00056 -0.00021 -0.00077 1.86444 A24 1.92071 0.00072 0.00135 -0.00014 0.00121 1.92192 A25 1.90478 -0.00088 -0.00158 0.00139 -0.00018 1.90460 A26 1.92544 0.00049 0.00124 -0.00174 -0.00050 1.92494 A27 1.93660 0.00006 -0.00100 0.00113 0.00013 1.93673 A28 1.92896 -0.00000 -0.00098 0.00273 0.00175 1.93072 A29 1.88741 0.00006 0.00083 -0.00124 -0.00041 1.88700 A30 1.91259 -0.00038 -0.00078 -0.00017 -0.00094 1.91164 A31 1.91015 -0.00005 0.00101 -0.00219 -0.00118 1.90896 A32 1.88724 0.00033 0.00101 -0.00037 0.00064 1.88788 A33 1.91535 0.00014 -0.00123 0.00228 0.00105 1.91639 A34 1.92572 0.00006 0.00105 -0.00138 -0.00034 1.92538 A35 1.92818 -0.00013 -0.00018 -0.00012 -0.00030 1.92788 A36 1.90139 -0.00006 0.00049 -0.00078 -0.00029 1.90110 A37 1.89845 -0.00007 -0.00062 0.00064 0.00002 1.89847 A38 1.89424 0.00005 0.00050 -0.00065 -0.00015 1.89409 A39 1.98693 0.00035 0.00030 -0.00035 -0.00006 1.98687 A40 2.12927 0.00064 -0.00069 0.00172 0.00102 2.13029 A41 2.16679 -0.00098 0.00043 -0.00151 -0.00108 2.16571 A42 1.92558 0.00027 0.00038 -0.00015 0.00023 1.92580 A43 2.11225 -0.00011 0.00073 -0.00140 -0.00067 2.11158 A44 2.24505 -0.00016 -0.00113 0.00158 0.00045 2.24550 A45 1.99501 -0.00030 -0.00021 -0.00030 -0.00051 1.99451 A46 2.08427 0.00022 -0.00006 0.00054 0.00048 2.08475 A47 2.20380 0.00008 0.00026 -0.00023 0.00003 2.20383 A48 2.11128 0.00008 0.00065 -0.00096 -0.00031 2.11096 A49 2.09024 0.00015 -0.00003 0.00036 0.00032 2.09056 A50 2.08166 -0.00023 -0.00062 0.00061 -0.00001 2.08165 A51 2.10525 0.00016 0.00037 -0.00035 0.00002 2.10528 A52 2.09736 -0.00017 -0.00092 0.00116 0.00024 2.09760 A53 2.08040 0.00001 0.00053 -0.00078 -0.00026 2.08015 A54 2.08699 0.00016 0.00081 -0.00106 -0.00026 2.08673 A55 2.10405 0.00009 0.00082 -0.00109 -0.00026 2.10379 A56 2.09211 -0.00025 -0.00163 0.00215 0.00052 2.09263 A57 2.09010 0.00012 0.00062 -0.00079 -0.00017 2.08992 A58 2.09266 0.00027 0.00109 -0.00139 -0.00030 2.09236 A59 2.10042 -0.00039 -0.00171 0.00218 0.00048 2.10090 A60 2.08772 0.00026 0.00125 -0.00163 -0.00038 2.08734 A61 2.09201 -0.00027 -0.00167 0.00220 0.00053 2.09254 A62 2.10345 0.00001 0.00042 -0.00057 -0.00015 2.10330 A63 2.10425 0.00004 -0.00012 0.00026 0.00015 2.10440 A64 2.08252 -0.00014 -0.00123 0.00175 0.00052 2.08304 A65 2.09639 0.00010 0.00134 -0.00201 -0.00067 2.09572 A66 2.10631 -0.00082 -0.00093 0.00027 -0.00066 2.10564 A67 2.12930 0.00076 0.00035 0.00030 0.00065 2.12996 A68 2.04714 0.00005 0.00043 -0.00048 -0.00005 2.04709 A69 2.08824 0.00006 0.00022 -0.00037 -0.00015 2.08809 A70 2.09369 -0.00008 -0.00099 0.00151 0.00051 2.09421 A71 2.10120 0.00002 0.00076 -0.00111 -0.00035 2.10085 A72 2.06999 0.00008 0.00096 -0.00149 -0.00053 2.06946 A73 2.07338 -0.00005 -0.00012 0.00014 0.00002 2.07341 A74 2.13981 -0.00002 -0.00084 0.00135 0.00051 2.14032 A75 2.06378 0.00003 0.00062 -0.00101 -0.00039 2.06339 A76 2.09477 -0.00007 -0.00131 0.00204 0.00073 2.09550 A77 2.12464 0.00004 0.00068 -0.00103 -0.00035 2.12429 A78 2.07827 0.00008 0.00003 0.00008 0.00011 2.07838 A79 2.12497 0.00002 0.00076 -0.00118 -0.00042 2.12454 A80 2.07995 -0.00010 -0.00078 0.00110 0.00031 2.08026 A81 2.07920 0.00050 0.00071 -0.00055 0.00016 2.07936 A82 2.05482 -0.00031 -0.00028 0.00011 -0.00017 2.05465 A83 2.14912 -0.00020 -0.00046 0.00043 -0.00003 2.14909 A84 3.13773 0.00021 0.00181 0.00010 0.00191 3.13964 A85 3.14527 -0.00011 -0.00153 0.00170 0.00017 3.14544 D1 0.00013 -0.00001 -0.00140 0.00314 0.00174 0.00187 D2 3.12122 -0.00011 0.00053 -0.00436 -0.00384 3.11738 D3 0.00650 0.00002 0.00095 -0.00182 -0.00087 0.00563 D4 -3.11073 0.00001 0.00170 -0.00294 -0.00124 -3.11197 D5 1.15582 0.00030 -0.02353 0.03809 0.01456 1.17037 D6 -0.96727 -0.00024 -0.02489 0.03783 0.01294 -0.95433 D7 -3.06340 -0.00059 -0.02532 0.03880 0.01348 -3.04992 D8 0.00780 0.00005 0.00107 -0.00108 -0.00001 0.00779 D9 3.07426 0.00005 -0.00208 0.00511 0.00303 3.07730 D10 -0.00994 -0.00006 -0.00114 0.00100 -0.00014 -0.01008 D11 3.13989 -0.00009 -0.00355 0.00490 0.00135 3.14124 D12 -3.06761 -0.00006 0.00263 -0.00629 -0.00367 -3.07128 D13 0.08222 -0.00009 0.00022 -0.00239 -0.00218 0.08005 D14 -1.58303 -0.00016 -0.00365 0.00558 0.00193 -1.58110 D15 2.56181 0.00009 -0.00236 0.00394 0.00158 2.56339 D16 0.50827 -0.00000 -0.00373 0.00581 0.00209 0.51035 D17 1.46666 -0.00012 -0.00765 0.01344 0.00579 1.47245 D18 -0.67169 0.00012 -0.00636 0.01180 0.00545 -0.66625 D19 -2.72523 0.00003 -0.00772 0.01367 0.00595 -2.71928 D20 -0.00341 -0.00004 -0.00072 0.00087 0.00014 -0.00327 D21 3.13096 -0.00000 -0.00037 0.00061 0.00024 3.13120 D22 -0.00229 0.00001 0.00007 -0.00029 -0.00022 -0.00251 D23 -3.13654 -0.00003 -0.00029 -0.00003 -0.00031 -3.13685 D24 0.00722 0.00003 0.00063 -0.00044 0.00020 0.00742 D25 3.14015 0.00006 0.00317 -0.00453 -0.00136 3.13879 D26 -0.00672 0.00000 0.00143 -0.00353 -0.00210 -0.00883 D27 -3.12731 0.00008 -0.00053 0.00412 0.00358 -3.12372 D28 0.01207 0.00001 -0.00067 0.00209 0.00142 0.01349 D29 3.13965 0.00001 -0.00113 0.00250 0.00137 3.14102 D30 0.92897 0.00006 -0.01023 0.00854 -0.00168 0.92729 D31 3.05765 -0.00021 -0.01045 0.01022 -0.00023 3.05742 D32 -1.11034 0.00028 -0.00907 0.00887 -0.00021 -1.11054 D33 3.05431 -0.00006 -0.00971 0.00729 -0.00242 3.05189 D34 -1.10020 -0.00032 -0.00993 0.00896 -0.00097 -1.10116 D35 1.01500 0.00017 -0.00855 0.00761 -0.00094 1.01406 D36 -1.12494 0.00005 -0.00909 0.00704 -0.00204 -1.12698 D37 1.00373 -0.00022 -0.00930 0.00872 -0.00059 1.00315 D38 3.11893 0.00027 -0.00793 0.00736 -0.00057 3.11837 D39 -0.97769 -0.00023 -0.01030 -0.02804 -0.03834 -1.01603 D40 1.14772 -0.00067 -0.01263 -0.02562 -0.03825 1.10948 D41 -3.07278 -0.00024 -0.01147 -0.02524 -0.03671 -3.10949 D42 -3.09843 -0.00040 -0.01131 -0.02748 -0.03879 -3.13723 D43 -0.97302 -0.00084 -0.01364 -0.02506 -0.03870 -1.01172 D44 1.08966 -0.00041 -0.01248 -0.02468 -0.03716 1.05250 D45 1.08196 -0.00008 -0.01102 -0.02800 -0.03902 1.04294 D46 -3.07581 -0.00052 -0.01334 -0.02558 -0.03893 -3.11474 D47 -1.01313 -0.00009 -0.01218 -0.02521 -0.03739 -1.05052 D48 -0.04939 0.00028 0.01045 0.00438 0.01483 -0.03456 D49 3.12483 0.00057 0.01544 0.00130 0.01674 3.14157 D50 2.02238 0.00002 0.01020 0.00318 0.01338 2.03576 D51 -1.08659 0.00031 0.01518 0.00010 0.01529 -1.07130 D52 -2.14849 0.00065 0.01164 0.00281 0.01444 -2.13405 D53 1.02572 0.00093 0.01662 -0.00027 0.01635 1.04208 D54 1.01456 -0.00013 -0.00384 0.00773 0.00388 1.01844 D55 3.10987 -0.00007 -0.00336 0.00734 0.00398 3.11385 D56 -1.07867 -0.00005 -0.00218 0.00555 0.00338 -1.07529 D57 -1.12040 0.00010 -0.00142 0.00364 0.00222 -1.11818 D58 0.97491 0.00016 -0.00094 0.00325 0.00232 0.97723 D59 3.06956 0.00018 0.00024 0.00147 0.00172 3.07128 D60 3.09606 -0.00005 -0.00279 0.00549 0.00271 3.09877 D61 -1.09181 0.00001 -0.00231 0.00510 0.00280 -1.08901 D62 1.00284 0.00003 -0.00112 0.00332 0.00220 1.00503 D63 2.37962 0.00006 -0.00479 0.00276 -0.00203 2.37760 D64 -0.78463 -0.00003 -0.00266 -0.00551 -0.00817 -0.79281 D65 -1.76406 -0.00013 -0.00721 0.00588 -0.00133 -1.76539 D66 1.35487 -0.00022 -0.00509 -0.00239 -0.00748 1.34740 D67 0.31683 -0.00021 -0.00584 0.00292 -0.00292 0.31391 D68 -2.84742 -0.00030 -0.00372 -0.00535 -0.00907 -2.85649 D69 -0.01175 -0.00002 -0.00039 0.00029 -0.00009 -0.01184 D70 -3.13820 -0.00002 0.00011 -0.00016 -0.00004 -3.13824 D71 3.10312 -0.00001 -0.00116 0.00146 0.00030 3.10342 D72 -0.02333 -0.00001 -0.00066 0.00101 0.00035 -0.02298 D73 2.84887 0.00001 -0.00119 0.00243 0.00124 2.85011 D74 -0.29503 0.00001 -0.00152 0.00291 0.00139 -0.29364 D75 -0.30856 0.00001 -0.00171 0.00290 0.00118 -0.30738 D76 2.83072 0.00000 -0.00204 0.00337 0.00133 2.83205 D77 3.12638 0.00000 -0.00070 0.00120 0.00051 3.12688 D78 -0.03489 -0.00002 -0.00192 0.00275 0.00083 -0.03406 D79 -0.01292 0.00000 -0.00037 0.00073 0.00036 -0.01256 D80 3.10900 -0.00002 -0.00160 0.00228 0.00068 3.10968 D81 -3.12992 0.00000 0.00079 -0.00125 -0.00047 -3.13039 D82 0.00447 0.00001 0.00117 -0.00176 -0.00059 0.00388 D83 0.00940 0.00000 0.00046 -0.00078 -0.00032 0.00908 D84 -3.13939 0.00001 0.00085 -0.00129 -0.00044 -3.13983 D85 0.00724 -0.00001 -0.00009 0.00001 -0.00008 0.00716 D86 3.13910 -0.00001 -0.00040 0.00038 -0.00002 3.13908 D87 -3.11487 0.00002 0.00114 -0.00154 -0.00040 -3.11527 D88 0.01699 0.00001 0.00083 -0.00118 -0.00035 0.01664 D89 3.14004 0.00001 0.00049 -0.00078 -0.00029 3.13975 D90 0.00204 0.00001 0.00047 -0.00070 -0.00023 0.00181 D91 0.00811 0.00001 0.00078 -0.00112 -0.00034 0.00777 D92 -3.12988 0.00001 0.00076 -0.00105 -0.00029 -3.13017 D93 3.13969 -0.00000 -0.00039 0.00072 0.00033 3.14002 D94 0.00128 -0.00001 -0.00080 0.00113 0.00033 0.00161 D95 -0.00550 -0.00000 -0.00038 0.00065 0.00027 -0.00523 D96 3.13927 -0.00002 -0.00079 0.00106 0.00027 3.13954 D97 -0.00029 -0.00000 -0.00009 0.00010 0.00001 -0.00028 D98 -3.13463 -0.00001 -0.00047 0.00060 0.00013 -3.13450 D99 3.13810 0.00001 0.00032 -0.00031 0.00001 3.13811 D100 0.00376 0.00000 -0.00006 0.00019 0.00013 0.00389 D101 -3.10781 0.00005 0.00197 -0.00153 0.00044 -3.10738 D102 0.02393 0.00011 0.00061 0.00115 0.00175 0.02568 D103 0.00264 -0.00021 -0.00279 0.00142 -0.00137 0.00128 D104 3.13439 -0.00015 -0.00415 0.00410 -0.00005 3.13433 D105 -0.02580 0.00030 -0.00030 0.00324 0.00294 -0.02286 D106 3.10528 -0.00009 -0.00237 0.00198 -0.00038 3.10490 D107 -3.13582 0.00059 0.00455 0.00025 0.00480 -3.13102 D108 -0.00474 0.00020 0.00249 -0.00101 0.00148 -0.00327 D109 3.14023 0.00008 0.00118 -0.00069 0.00049 3.14072 D110 0.00117 0.00008 0.00130 -0.00105 0.00025 0.00143 D111 0.00853 0.00002 0.00257 -0.00340 -0.00083 0.00770 D112 -3.13052 0.00002 0.00268 -0.00375 -0.00107 -3.13160 D113 3.14106 0.00008 0.00079 -0.00019 0.00060 -3.14152 D114 -0.00041 -0.00004 -0.00056 0.00029 -0.00027 -0.00068 D115 -0.00307 0.00009 0.00068 0.00017 0.00084 -0.00223 D116 3.13864 -0.00004 -0.00067 0.00065 -0.00003 3.13862 D117 0.00104 -0.00011 -0.00104 0.00028 -0.00076 0.00029 D118 -3.14069 -0.00019 -0.00144 -0.00026 -0.00170 3.14079 D119 -3.14067 0.00002 0.00033 -0.00021 0.00013 -3.14054 D120 0.00078 -0.00007 -0.00007 -0.00075 -0.00081 -0.00003 D121 3.13412 -0.00042 -0.00260 -0.00109 -0.00368 3.13043 D122 0.00291 -0.00004 -0.00056 0.00015 -0.00041 0.00250 D123 -0.00733 -0.00034 -0.00221 -0.00056 -0.00277 -0.01010 D124 -3.13854 0.00005 -0.00017 0.00068 0.00051 -3.13804 Item Value Threshold Converged? Maximum Force 0.001428 0.000002 NO RMS Force 0.000309 0.000001 NO Maximum Displacement 0.196263 0.000006 NO RMS Displacement 0.050649 0.000004 NO Predicted change in Energy=-9.191376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971910 7.905263 6.651494 2 9 0 -2.033847 10.787815 2.882940 3 9 0 2.341553 9.554745 -0.061389 4 8 0 1.101791 8.414284 4.428409 5 7 0 1.143711 11.163464 5.060448 6 7 0 2.173254 10.885102 5.885206 7 7 0 2.747799 12.509219 4.422773 8 7 0 -0.479229 7.361838 6.494299 9 7 0 3.716459 4.249970 12.056302 10 6 0 3.108429 11.716293 5.466883 11 6 0 1.506409 12.126654 4.192694 12 6 0 -0.085930 10.400868 5.130214 13 6 0 -0.049829 9.177289 4.178001 14 6 0 -1.334761 8.312050 4.366891 15 6 0 -1.316272 7.091245 3.437235 16 6 0 -1.460873 7.854222 5.797232 17 6 0 -2.201518 7.219294 8.024824 18 6 0 -0.876702 7.002948 7.767754 19 6 0 2.944310 4.720214 11.333243 20 6 0 0.109464 6.424625 8.698961 21 6 0 -0.145113 6.370041 10.075417 22 6 0 0.779107 5.809254 10.942589 23 6 0 1.981251 5.301069 10.436437 24 6 0 2.252130 5.359196 9.065279 25 6 0 1.318511 5.918836 8.205724 26 6 0 0.050271 9.667595 2.738542 27 6 0 1.167840 9.366265 1.961226 28 6 0 1.255834 9.857203 0.667516 29 6 0 0.269871 10.648485 0.099848 30 6 0 -0.850221 10.954675 0.866000 31 6 0 -0.937787 10.461850 2.157082 32 1 0 4.081895 11.757267 5.933987 33 1 0 0.839119 12.512077 3.433882 34 1 0 1.003511 8.029296 5.316684 35 1 0 -2.201620 8.934706 4.130632 36 1 0 -2.759785 6.996145 8.921770 37 1 0 -1.063753 6.784222 10.477001 38 1 0 0.581698 5.769837 12.007793 39 1 0 3.186483 4.964995 8.681901 40 1 0 1.517501 5.961908 7.141222 41 1 0 1.964225 8.758749 2.371325 42 1 0 0.382810 11.012065 -0.914371 43 1 0 -1.654636 11.569106 0.479153 44 1 0 -0.926973 11.052363 4.887080 45 1 0 -0.181387 10.065076 6.164128 46 1 0 -0.429402 6.487015 3.637850 47 1 0 -2.206016 6.478678 3.598024 48 1 0 -1.297034 7.407633 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.836431 0.000000 3 F 8.718743 5.416056 0.000000 4 O 4.668645 4.225441 4.795410 0.000000 5 N 5.485038 3.870340 5.500548 2.821209 0.000000 6 N 5.994944 5.169407 6.095914 3.061900 1.348210 7 N 7.673244 5.310222 5.385319 4.413373 2.188786 8 N 2.556067 5.214985 7.466104 2.806273 4.375183 9 N 9.343843 12.647530 13.299228 9.075392 10.166485 10 C 7.273085 5.829394 5.985163 4.001035 2.081087 11 C 6.627306 4.005167 5.040774 3.741787 1.346210 12 C 4.107459 2.999058 5.793215 2.418621 1.448599 13 C 4.034201 2.864840 4.881968 1.403962 2.479544 14 C 2.839919 2.969889 5.888060 2.439472 3.841147 15 C 3.706106 3.806151 5.629289 2.929145 5.026859 16 C 1.736548 4.174610 7.188441 2.958817 4.275254 17 C 1.717583 6.261104 9.564553 5.027330 5.961087 18 C 2.539706 6.286940 8.841060 4.130077 5.359242 19 C 8.189320 11.532799 12.392484 8.044734 9.170909 20 C 3.984881 7.580060 9.566798 4.814672 6.063418 21 C 4.697972 8.649611 10.912410 6.133710 7.056053 22 C 6.072633 9.882141 11.728490 7.023164 7.962417 23 C 6.755844 10.162712 11.332605 6.823632 7.998150 24 C 6.292806 9.276897 10.045233 5.670749 7.138402 25 C 4.976869 7.954702 9.089093 4.532365 6.117960 26 C 5.248865 2.370504 3.619713 2.352050 2.970604 27 C 6.424225 3.622315 2.346082 2.645303 3.582693 28 C 7.582340 4.073836 1.342226 4.031137 4.584403 29 C 7.807591 3.615541 2.348219 4.941679 5.063236 30 C 6.875494 2.344538 3.606561 4.791107 4.648952 31 C 5.556396 1.354427 4.061838 3.675777 3.640664 32 H 8.069010 6.902972 6.620003 4.724756 3.122274 33 H 6.789677 3.395667 4.818718 4.224925 2.134772 34 H 4.195364 4.770543 5.748132 0.973091 3.147749 35 H 2.829814 2.240288 6.212722 3.357385 4.125913 36 H 2.454719 7.167371 10.642708 6.092059 6.893014 37 H 4.419536 8.639421 11.416198 6.628133 7.306825 38 H 6.773338 10.737044 12.770583 8.044294 8.813211 39 H 7.119939 9.735760 9.910845 5.859669 7.463837 40 H 4.916428 7.350810 8.091054 3.680532 5.614760 41 H 6.588908 4.512587 2.587294 2.256998 3.699633 42 H 8.840174 4.506672 2.586124 5.984205 6.024978 43 H 7.297722 2.555858 4.507700 5.757379 5.383638 44 H 4.147187 2.304720 6.116656 3.359423 2.080897 45 H 3.562209 3.836685 6.736670 2.717421 2.044615 46 H 4.190206 4.651990 5.547390 2.585325 5.134944 47 H 3.456214 4.371459 6.598022 3.921441 5.941934 48 H 4.604087 3.494240 4.885455 3.303843 5.213929 6 7 8 9 10 6 N 0.000000 7 N 2.259771 0.000000 8 N 4.451971 6.418758 0.000000 9 N 9.191784 11.288235 7.630426 0.000000 10 C 1.319251 1.359761 5.734819 9.976779 0.000000 11 C 2.202437 1.319220 5.651868 11.347370 2.087683 12 C 2.430722 3.602171 3.354268 10.013112 3.470968 13 C 3.282266 4.357567 2.974136 10.026516 4.252334 14 C 4.607825 5.855480 2.482076 10.056956 5.704453 15 C 5.706374 6.844151 3.181117 10.377357 6.714798 16 C 4.732954 6.424256 1.300758 8.886583 5.991932 17 C 6.095469 8.090353 2.308485 7.751913 7.413609 18 C 5.283687 7.392221 1.381476 6.860587 6.587177 19 C 8.263261 10.414499 6.489543 1.157652 9.131606 20 C 5.663241 7.891063 2.466873 5.386212 6.887806 21 C 6.581677 8.832374 3.730911 4.830149 7.772164 22 C 7.299657 9.553704 4.876597 3.507102 8.384640 23 C 7.206386 9.418554 5.083422 2.596097 8.192807 24 C 6.376105 8.539401 4.252156 3.510108 7.354888 25 C 5.547899 7.732187 2.871079 4.833449 6.656993 26 C 3.986336 4.264753 4.438761 11.384738 4.581849 27 C 4.326124 4.293442 5.222961 11.600970 4.645229 28 C 5.396529 4.833333 6.571811 12.930591 5.470123 29 C 6.095016 5.318848 7.228569 13.992025 6.164632 30 C 5.859921 5.292730 6.687591 13.821378 6.117115 31 C 4.874077 4.786295 5.350870 12.579508 5.375897 32 H 2.099038 2.151514 6.359056 9.694111 1.080510 33 H 3.230473 2.149645 6.134261 12.283633 3.148989 34 H 3.138016 4.889921 2.007685 8.189374 4.248197 35 H 5.101186 6.112220 3.320763 10.944709 6.141612 36 H 6.977076 8.998246 3.350714 7.701202 8.285648 37 H 6.955574 9.162815 4.066598 5.636227 8.175188 38 H 8.135421 10.375153 5.835979 3.484118 9.193923 39 H 6.625391 8.674556 4.895702 3.489802 7.478132 40 H 5.123030 7.195198 2.522943 5.650147 6.200598 41 H 4.112472 4.346085 4.992068 10.825811 4.431562 42 H 7.032500 6.026587 8.303955 15.002584 6.974621 43 H 6.659280 5.984763 7.434021 14.712198 6.898253 44 H 3.261232 3.980196 4.050136 10.919329 4.130549 45 H 2.508899 4.193600 2.739565 9.150212 3.746406 46 H 5.582795 6.854025 2.987826 9.646910 6.573200 47 H 6.620105 7.847797 3.485710 10.563395 7.692111 48 H 6.028217 6.819941 4.183443 11.336139 6.886844 11 12 13 14 15 11 C 0.000000 12 C 2.528404 0.000000 13 C 3.334793 1.550857 0.000000 14 C 4.759600 2.550568 1.560567 0.000000 15 C 5.821821 3.915804 2.550332 1.534591 0.000000 16 C 5.443619 2.969981 2.522591 1.507112 2.484478 17 C 7.246801 4.793422 4.823024 3.914825 4.673973 18 C 6.686751 4.373534 4.277594 3.672797 4.353667 19 C 10.387990 8.940344 8.945830 8.929826 9.280155 20 C 7.400745 5.346461 5.295433 4.941153 5.492073 21 C 8.394793 6.380134 6.532169 6.146050 6.779175 22 C 9.273596 7.457540 7.602002 7.346579 7.897116 23 C 9.262743 7.644422 7.636648 7.543297 7.941487 24 C 8.372375 6.809531 6.615310 6.607570 6.885373 25 C 7.394370 5.614252 5.358397 5.244421 5.572710 26 C 3.206535 2.505262 1.523963 2.531272 2.998865 27 C 3.565646 3.561577 2.536242 3.627893 3.677653 28 C 4.200009 4.691650 3.806645 4.773265 4.683759 29 C 4.523870 5.049009 4.347179 5.122640 5.129129 30 C 4.241950 4.367421 3.843056 4.412991 4.664177 31 C 3.590179 3.093363 2.553955 3.108454 3.625331 32 H 3.130763 4.456079 5.177925 6.607986 7.559480 33 H 1.081492 2.861899 3.530546 4.820424 5.833622 34 H 4.278388 2.616488 1.929770 2.539601 3.129483 35 H 4.893042 2.761328 2.165940 1.093144 2.159396 36 H 8.178428 5.754784 5.882567 4.950678 5.672116 37 H 8.639434 6.528736 6.814118 6.304057 7.050981 38 H 10.116323 8.318250 8.562430 8.277623 8.877098 39 H 8.617713 7.271306 6.964356 7.089692 7.232030 40 H 6.833596 5.130255 4.644984 4.621199 4.798457 41 H 3.856133 3.809351 2.737821 3.881383 3.831239 42 H 5.346672 6.093463 5.430086 6.175101 6.098868 43 H 4.908508 5.045590 4.688035 5.081854 5.377358 44 H 2.749113 1.091289 2.188167 2.818901 4.236043 45 H 3.314410 1.091259 2.179488 2.762866 4.191369 46 H 5.988384 4.202781 2.770093 2.163777 1.091732 47 H 6.784937 4.714440 3.502574 2.170598 1.092125 48 H 5.776814 4.233792 2.806711 2.172620 1.092407 16 17 18 19 20 16 C 0.000000 17 C 2.431841 0.000000 18 C 2.224608 1.366758 0.000000 19 C 7.737898 6.608372 5.702957 0.000000 20 C 3.595794 2.535073 1.474492 4.228571 0.000000 21 C 4.715600 3.025718 2.502219 3.721369 1.400864 22 C 5.972780 4.402918 3.774411 2.454939 2.420943 23 C 6.315777 5.195288 4.264523 1.438449 2.790123 24 C 5.540007 4.937356 3.764981 2.455824 2.420815 25 C 4.155902 3.756929 2.487182 3.723076 1.400321 26 C 3.863608 6.245759 5.766507 10.330582 6.785791 27 C 4.889924 7.261493 6.594028 10.610200 7.427684 28 C 6.140555 8.546451 7.944046 11.958150 8.809136 29 C 6.577505 8.981779 8.567460 12.980223 9.581831 30 C 5.856856 8.187053 7.953054 12.760492 9.099320 31 C 4.508219 6.822139 6.591463 11.499522 7.758358 32 H 6.780468 8.027831 7.110129 8.942381 7.201553 33 H 5.707102 7.637786 7.216440 11.293576 8.081493 34 H 2.516897 4.273446 3.255202 7.135524 3.848908 35 H 2.119837 4.255276 4.326171 9.804088 5.701864 36 H 3.490874 1.079801 2.208574 6.597861 2.934088 37 H 4.816932 2.738059 2.724490 4.588884 2.160364 38 H 6.862057 5.070627 4.650314 2.671828 3.405895 39 H 6.186022 5.877428 4.636636 2.673608 3.405709 40 H 3.775960 4.024037 2.684868 4.598981 2.150169 41 H 4.928114 7.189254 6.346271 9.878577 6.994801 42 H 7.643086 10.048536 9.645657 14.005453 10.655303 43 H 6.489982 8.726803 8.635895 13.633374 9.856113 44 H 3.367719 5.114911 4.969766 9.830358 6.084455 45 H 2.580615 3.954945 3.525863 8.065809 4.445543 46 H 2.756106 4.787710 4.185974 8.586186 5.090100 47 H 2.698866 4.488328 4.407787 9.457889 5.602136 48 H 3.438471 5.708260 5.407501 10.254763 6.536398 21 22 23 24 25 21 C 0.000000 22 C 1.385875 0.000000 23 C 2.407168 1.399854 0.000000 24 C 2.790870 2.428300 1.398867 0.000000 25 C 2.416926 2.791665 2.407685 1.386967 0.000000 26 C 8.046228 9.095295 9.058302 7.964803 6.749200 27 C 8.748789 9.667902 9.434864 8.227992 7.134509 28 C 10.130724 11.053971 10.803537 9.578471 8.505248 29 C 10.862287 11.884549 11.763025 10.596456 9.443222 30 C 10.311616 11.430998 11.470561 10.400103 9.161584 31 C 8.948255 10.088583 10.183426 9.161650 7.894044 32 H 8.002577 8.448275 8.146610 7.354477 6.847215 33 H 9.099633 10.065392 10.116268 9.212651 8.152982 34 H 5.168947 6.052252 5.883118 4.768695 3.591632 35 H 6.793173 8.065726 8.394219 7.547907 6.171966 36 H 2.925649 4.244547 5.257844 5.274418 4.278529 37 H 1.084766 2.136228 3.387247 3.875402 3.403348 38 H 2.150018 1.084060 2.155842 3.408425 3.875671 39 H 3.874993 3.408657 2.154977 1.084154 2.150786 40 H 3.397110 3.875425 3.392671 2.145912 1.083797 41 H 8.337161 9.141694 8.775071 7.513246 6.520909 42 H 11.941631 12.954296 12.806692 11.620788 10.487738 43 H 11.018040 12.189441 12.314847 11.293686 10.023225 44 H 7.032374 8.189632 8.504734 7.744429 6.512195 45 H 5.380779 6.470568 6.754657 6.040197 4.858921 46 H 6.444903 7.434989 7.310164 6.157887 4.923768 47 H 6.798216 7.956237 8.104558 7.142771 5.828088 48 H 7.838438 8.943194 8.938710 7.831197 6.546679 26 27 28 29 30 26 C 0.000000 27 C 1.394267 0.000000 28 C 2.403847 1.386524 0.000000 29 C 2.823663 2.432111 1.385820 0.000000 30 C 2.444151 2.791977 2.383130 1.391168 0.000000 31 C 1.394703 2.381666 2.719628 2.392798 1.384715 32 H 5.552621 5.476444 6.271570 7.056777 7.117192 33 H 3.032632 3.488970 3.856785 3.861709 3.445778 34 H 3.199923 3.615742 5.001967 5.883346 5.639393 35 H 2.747008 4.030611 4.979775 5.029168 4.069935 36 H 7.298313 8.336239 9.614757 10.017221 9.176700 37 H 8.332985 9.174169 10.538012 11.153313 10.479008 38 H 10.069457 10.686973 12.073232 12.872359 12.372247 39 H 8.202060 8.283331 9.586004 10.698613 10.642348 40 H 5.938727 6.208403 7.559806 8.549944 8.361354 41 H 2.150365 1.082352 2.147414 3.406105 3.874171 42 H 3.906655 3.404995 2.144352 1.083322 2.166421 43 H 3.409880 3.874973 3.381852 2.166828 1.083632 44 H 2.736568 3.973889 4.898753 4.951076 4.022999 45 H 3.456341 4.469131 5.685205 6.108968 5.413768 46 H 3.339900 3.694906 4.798028 5.506749 5.274489 47 H 3.999842 4.732882 5.655680 5.979511 5.416336 48 H 2.653840 3.177618 3.935831 4.267490 3.887067 31 32 33 34 35 31 C 0.000000 32 H 6.414073 0.000000 33 H 2.998507 4.163636 0.000000 34 H 4.434980 4.873939 4.864904 0.000000 35 H 2.797203 7.120498 4.746486 3.535442 0.000000 36 H 7.816124 8.854587 8.572895 5.312857 5.198516 37 H 9.097355 8.476310 9.275493 5.696724 6.796743 38 H 11.016367 9.219101 10.910364 7.074887 8.933808 39 H 9.476196 7.381582 9.487374 5.047771 8.093473 40 H 7.149796 6.451335 7.557069 2.804856 5.633209 41 H 3.371665 5.115486 4.059848 3.182799 4.525526 42 H 3.388294 7.819116 4.622289 6.936010 6.037115 43 H 2.134322 7.918233 3.979752 6.557263 4.535697 44 H 2.793155 5.165429 2.713233 3.612515 2.584842 45 H 4.097071 4.592608 3.805718 2.503307 3.081263 46 H 4.272055 7.307503 6.160530 2.692648 3.061827 47 H 4.421582 8.535693 6.760303 3.957180 2.513119 48 H 3.084219 7.771686 5.630664 3.772767 2.484688 36 37 38 39 40 36 H 0.000000 37 H 2.310883 0.000000 38 H 4.710932 2.465728 0.000000 39 H 6.288180 4.959484 4.300492 0.000000 40 H 4.747123 4.297266 4.959449 2.480530 0.000000 41 H 8.266279 8.875212 10.183638 7.463903 5.547413 42 H 11.079404 12.236444 13.946428 11.684010 9.575187 43 H 9.664942 11.099604 13.097414 11.590331 9.267485 44 H 6.007564 7.034411 8.993649 8.269052 6.080242 45 H 4.865292 5.490304 7.292448 6.610034 4.547188 46 H 5.797388 6.874934 8.461242 6.390119 4.042249 47 H 5.377425 6.979860 8.888083 7.564131 5.165838 48 H 6.704412 8.112529 9.933723 8.101448 5.706881 41 42 43 44 45 41 H 0.000000 42 H 4.286504 0.000000 43 H 4.957275 2.530492 0.000000 44 H 4.466398 5.947604 4.497370 0.000000 45 H 4.549229 7.163816 6.062302 1.778056 0.000000 46 H 3.534729 6.469814 6.107881 4.759260 4.387039 47 H 4.908607 6.900387 5.995318 4.920997 4.852449 48 H 3.530119 5.171532 4.593914 4.432527 4.747308 46 47 48 46 H 0.000000 47 H 1.777080 0.000000 48 H 1.775641 1.773168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358794 0.0723441 0.0648947 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.9915939016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.021029 -0.001388 0.000832 Rot= 1.000000 -0.000070 -0.000343 0.000543 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2514 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2411 2066. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87098177 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000150415 0.000343605 -0.000117088 2 9 -0.000296742 0.000189399 0.000227189 3 9 -0.000822742 0.000231311 0.000446942 4 8 -0.000949620 0.000461697 -0.000005262 5 7 -0.000331892 -0.000983870 0.000629289 6 7 -0.000207944 -0.000441265 0.000243016 7 7 -0.000783801 -0.000137054 -0.000264709 8 7 -0.000387164 0.000268423 0.000376660 9 7 -0.000249748 0.000240597 -0.000286178 10 6 -0.000845008 0.000135056 -0.000507317 11 6 0.001289235 0.000821929 0.000136551 12 6 0.000866153 0.000094205 -0.000220215 13 6 0.000499905 -0.000171344 0.000066389 14 6 0.000297221 0.000037140 0.000147627 15 6 -0.000064381 -0.000085493 0.000102415 16 6 0.000138461 -0.000210610 -0.000219426 17 6 0.000041946 -0.000063246 -0.000108047 18 6 0.000241326 -0.000082955 -0.000011939 19 6 0.000366887 -0.000413929 0.000497734 20 6 0.000166654 -0.000019113 0.000045400 21 6 0.000327730 -0.000221017 -0.000407501 22 6 0.000121524 0.000017472 -0.000581609 23 6 0.000186622 -0.000011402 0.000128631 24 6 -0.000605980 0.000218712 0.000314191 25 6 -0.000311890 0.000109060 0.000165789 26 6 0.000018186 0.000051647 -0.000261167 27 6 -0.000118749 -0.000018132 0.000148383 28 6 0.000851469 -0.000154676 -0.000617783 29 6 0.000011981 -0.000078555 0.000014627 30 6 0.000054475 -0.000076972 0.000092093 31 6 0.000316085 0.000162603 -0.000130293 32 1 -0.000108960 -0.000003775 -0.000050434 33 1 0.000088001 -0.000034840 -0.000196045 34 1 0.000443101 -0.000237966 -0.000206571 35 1 -0.000109888 0.000143778 -0.000047844 36 1 0.000098451 -0.000045761 -0.000085842 37 1 -0.000083088 0.000120381 -0.000070525 38 1 0.000194289 -0.000079575 0.000029000 39 1 0.000030511 -0.000007266 0.000175947 40 1 -0.000153078 0.000119005 -0.000067780 41 1 -0.000005474 0.000094116 0.000129355 42 1 0.000097775 -0.000042699 0.000045784 43 1 -0.000072834 -0.000010715 0.000077949 44 1 -0.000200864 0.000147044 -0.000269965 45 1 0.000016683 -0.000212334 0.000353809 46 1 0.000127068 0.000096951 0.000004597 47 1 -0.000042814 -0.000173464 0.000034621 48 1 0.000011339 -0.000086099 0.000099551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289235 RMS 0.000317724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335588 RMS 0.000225735 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= -5.66D-05 DEPred=-9.19D-05 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.5227D-01 3.7559D-01 Trust test= 6.16D-01 RLast= 1.25D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00254 0.00307 0.00398 0.00638 0.00774 Eigenvalues --- 0.01095 0.01106 0.01173 0.01411 0.01538 Eigenvalues --- 0.01590 0.01655 0.01701 0.01730 0.01793 Eigenvalues --- 0.02028 0.02100 0.02106 0.02151 0.02157 Eigenvalues --- 0.02186 0.02186 0.02201 0.02208 0.02210 Eigenvalues --- 0.02216 0.02220 0.02232 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02286 0.02369 0.02468 Eigenvalues --- 0.02529 0.02560 0.02639 0.04252 0.04577 Eigenvalues --- 0.04820 0.05347 0.05413 0.05618 0.05659 Eigenvalues --- 0.05886 0.06378 0.07418 0.09419 0.12616 Eigenvalues --- 0.15646 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16061 0.16308 0.16698 Eigenvalues --- 0.17620 0.18694 0.19570 0.22002 0.22139 Eigenvalues --- 0.22397 0.22869 0.23306 0.23552 0.23734 Eigenvalues --- 0.23753 0.24417 0.24646 0.24896 0.24987 Eigenvalues --- 0.24993 0.24999 0.25000 0.25000 0.25128 Eigenvalues --- 0.26768 0.27095 0.28243 0.28931 0.29013 Eigenvalues --- 0.30737 0.31240 0.33079 0.33323 0.34514 Eigenvalues --- 0.34536 0.34626 0.34701 0.34809 0.34861 Eigenvalues --- 0.35277 0.35389 0.35491 0.35494 0.35532 Eigenvalues --- 0.35550 0.35604 0.35718 0.35795 0.36023 Eigenvalues --- 0.36108 0.39488 0.40075 0.41945 0.42540 Eigenvalues --- 0.43051 0.43190 0.45003 0.45767 0.46609 Eigenvalues --- 0.46728 0.46816 0.46892 0.47057 0.47474 Eigenvalues --- 0.47857 0.48059 0.48360 0.49576 0.52352 Eigenvalues --- 0.52650 0.53949 0.54136 0.57122 0.60269 Eigenvalues --- 0.64193 0.65936 1.29770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.92322907D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47832 0.26683 0.29994 -0.04508 Iteration 1 RMS(Cart)= 0.02375007 RMS(Int)= 0.00005823 Iteration 2 RMS(Cart)= 0.00016847 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28160 -0.00002 0.00080 -0.00049 0.00030 3.28190 R2 3.24576 0.00017 0.00011 0.00023 0.00034 3.24610 R3 2.55950 0.00041 0.00025 0.00019 0.00044 2.55994 R4 2.53644 -0.00096 -0.00104 -0.00018 -0.00122 2.53522 R5 2.65310 -0.00057 -0.00081 -0.00018 -0.00099 2.65212 R6 1.83888 -0.00014 -0.00057 0.00016 -0.00041 1.83846 R7 2.54775 -0.00059 0.00026 -0.00069 -0.00043 2.54732 R8 2.54397 0.00070 0.00049 0.00045 0.00094 2.54491 R9 2.73746 -0.00109 -0.00112 -0.00049 -0.00162 2.73584 R10 2.49302 -0.00004 -0.00006 -0.00002 -0.00008 2.49294 R11 2.56958 -0.00016 -0.00010 -0.00009 -0.00019 2.56939 R12 2.49296 -0.00134 -0.00055 -0.00081 -0.00137 2.49160 R13 2.45808 -0.00021 -0.00045 0.00013 -0.00033 2.45775 R14 2.61061 -0.00036 -0.00014 -0.00020 -0.00034 2.61027 R15 2.18765 -0.00044 -0.00010 -0.00009 -0.00019 2.18746 R16 2.04187 -0.00012 0.00002 -0.00021 -0.00018 2.04169 R17 2.04372 0.00007 0.00012 -0.00001 0.00012 2.04384 R18 2.93069 -0.00059 -0.00004 -0.00059 -0.00062 2.93007 R19 2.06224 0.00030 0.00007 0.00040 0.00047 2.06271 R20 2.06218 0.00040 0.00031 0.00011 0.00042 2.06260 R21 2.94904 -0.00026 -0.00060 0.00036 -0.00024 2.94881 R22 2.87987 -0.00005 0.00059 -0.00064 -0.00005 2.87982 R23 2.89996 0.00005 -0.00002 0.00004 0.00002 2.89998 R24 2.84803 -0.00029 -0.00048 0.00001 -0.00048 2.84755 R25 2.06574 0.00018 0.00019 0.00003 0.00022 2.06596 R26 2.06307 0.00005 -0.00003 0.00000 -0.00003 2.06305 R27 2.06382 0.00014 0.00003 0.00017 0.00019 2.06401 R28 2.06435 -0.00012 0.00001 -0.00010 -0.00009 2.06426 R29 2.58280 -0.00003 0.00003 -0.00006 -0.00002 2.58277 R30 2.04053 -0.00011 -0.00002 -0.00013 -0.00016 2.04037 R31 2.78639 -0.00007 -0.00016 0.00007 -0.00010 2.78629 R32 2.71827 0.00028 0.00002 0.00029 0.00031 2.71859 R33 2.64725 -0.00048 -0.00018 -0.00036 -0.00054 2.64671 R34 2.64622 -0.00062 -0.00014 -0.00050 -0.00064 2.64558 R35 2.61892 0.00007 -0.00014 0.00015 0.00000 2.61893 R36 2.04991 0.00009 0.00011 0.00005 0.00016 2.05007 R37 2.64534 -0.00044 -0.00002 -0.00042 -0.00044 2.64490 R38 2.04858 -0.00000 0.00007 -0.00004 0.00002 2.04860 R39 2.64348 -0.00034 -0.00005 -0.00030 -0.00035 2.64312 R40 2.62099 0.00014 -0.00014 0.00021 0.00007 2.62106 R41 2.04875 -0.00003 0.00007 -0.00008 -0.00001 2.04874 R42 2.04808 0.00004 0.00004 0.00000 0.00005 2.04813 R43 2.63478 -0.00020 0.00005 -0.00025 -0.00020 2.63459 R44 2.63561 -0.00003 -0.00003 0.00002 -0.00000 2.63560 R45 2.62015 0.00006 0.00021 -0.00010 0.00012 2.62027 R46 2.04535 -0.00001 -0.00004 0.00005 0.00001 2.04536 R47 2.61882 -0.00011 0.00014 -0.00015 -0.00001 2.61881 R48 2.62893 0.00011 -0.00009 0.00014 0.00006 2.62898 R49 2.04718 -0.00005 0.00002 -0.00007 -0.00005 2.04713 R50 2.61673 -0.00015 -0.00007 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Maximum Force 0.001336 0.000002 NO RMS Force 0.000226 0.000001 NO Maximum Displacement 0.087645 0.000006 NO RMS Displacement 0.023768 0.000004 NO Predicted change in Energy=-3.476706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972452 7.896876 6.635954 2 9 0 -2.029613 10.807575 2.906563 3 9 0 2.312907 9.576112 -0.086629 4 8 0 1.105493 8.400616 4.400817 5 7 0 1.151394 11.136495 5.068419 6 7 0 2.178278 10.846472 5.892100 7 7 0 2.761581 12.480818 4.443289 8 7 0 -0.477815 7.359223 6.488355 9 7 0 3.714542 4.286530 12.074882 10 6 0 3.116695 11.677732 5.481376 11 6 0 1.519650 12.105369 4.208600 12 6 0 -0.080244 10.378089 5.130445 13 6 0 -0.048100 9.164580 4.165822 14 6 0 -1.330493 8.295625 4.353870 15 6 0 -1.303583 7.070244 3.430442 16 6 0 -1.459043 7.843963 5.785688 17 6 0 -2.203823 7.218572 8.014296 18 6 0 -0.877543 7.005329 7.762307 19 6 0 2.941210 4.749726 11.348705 20 6 0 0.107895 6.434525 8.698827 21 6 0 -0.149470 6.385658 10.074688 22 6 0 0.774184 5.831544 10.946741 23 6 0 1.978875 5.324032 10.446656 24 6 0 2.252221 5.376933 9.075965 25 6 0 1.319358 5.929958 8.211262 26 6 0 0.043611 9.670707 2.731317 27 6 0 1.153546 9.371499 1.942512 28 6 0 1.235616 9.877231 0.654056 29 6 0 0.251027 10.682295 0.103660 30 6 0 -0.860722 10.987977 0.882125 31 6 0 -0.942373 10.480268 2.167723 32 1 0 4.089657 11.710888 5.949927 33 1 0 0.855748 12.498646 3.450759 34 1 0 1.018632 8.011100 5.288069 35 1 0 -2.199116 8.914038 4.112459 36 1 0 -2.763623 6.997345 8.910663 37 1 0 -1.070029 6.800038 10.471872 38 1 0 0.574939 5.796668 12.011775 39 1 0 3.188860 4.983684 8.697237 40 1 0 1.520447 5.969235 7.146983 41 1 0 1.948858 8.754476 2.340334 42 1 0 0.359565 11.057247 -0.906864 43 1 0 -1.663282 11.613521 0.509447 44 1 0 -0.919552 11.034425 4.893299 45 1 0 -0.176420 10.032076 6.161152 46 1 0 -0.412474 6.473630 3.634950 47 1 0 -2.189135 6.452071 3.593588 48 1 0 -1.285245 7.381348 2.383480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823844 0.000000 3 F 8.714814 5.416012 0.000000 4 O 4.677523 4.225534 4.793414 0.000000 5 N 5.473427 3.860131 5.509848 2.816528 0.000000 6 N 5.981927 5.159582 6.113685 3.058922 1.347982 7 N 7.661557 5.302528 5.399888 4.403690 2.188766 8 N 2.556183 5.208497 7.478846 2.819428 4.351818 9 N 9.345183 12.632396 13.335915 9.089781 10.128291 10 C 7.259865 5.819907 6.005462 3.994000 2.079875 11 C 6.616831 3.997103 5.047315 3.732783 1.346707 12 C 4.097297 2.988335 5.795533 2.418414 1.447743 13 C 4.032426 2.865581 4.881297 1.403439 2.478288 14 C 2.839531 2.982174 5.884899 2.438699 3.839386 15 C 3.707256 3.843073 5.632776 2.918075 5.024368 16 C 1.736709 4.171080 7.191110 2.967250 4.262584 17 C 1.717764 6.245016 9.569945 5.040439 5.940185 18 C 2.540113 6.273961 8.854022 4.144740 5.332931 19 C 8.190603 11.518523 12.428019 8.060521 9.134345 20 C 3.985280 7.565899 9.587277 4.830486 6.031357 21 C 4.698713 8.629617 10.931361 6.150430 7.023206 22 C 6.073365 9.862384 11.752647 7.039816 7.927134 23 C 6.756968 10.148409 11.364060 6.839614 7.962090 24 C 6.292931 9.267551 10.079183 5.684598 7.102450 25 C 4.976947 7.946482 9.117926 4.546358 6.083888 26 C 5.243024 2.370957 3.619320 2.351161 2.972838 27 C 6.420807 3.622734 2.345933 2.643518 3.589778 28 C 7.577119 4.074438 1.341583 4.029335 4.591234 29 C 7.798733 3.615698 2.347595 4.939811 5.066141 30 C 6.864463 2.344611 3.606074 4.789743 4.647120 31 C 5.546190 1.354660 4.061583 3.674972 3.637105 32 H 8.055477 6.893729 6.644857 4.718355 3.120957 33 H 6.780625 3.388388 4.814316 4.214124 2.135343 34 H 4.214095 4.773221 5.745589 0.972874 3.135915 35 H 2.828550 2.251310 6.199115 3.356664 4.132685 36 H 2.455009 7.148835 10.647651 6.105566 6.871882 37 H 4.420016 8.614816 11.429470 6.644731 7.275774 38 H 6.774534 10.714371 12.793596 8.061557 8.778168 39 H 7.120207 9.730471 9.950578 5.871547 7.428100 40 H 4.915597 7.348035 8.121742 3.691236 5.581864 41 H 6.588408 4.512655 2.588005 2.254346 3.708424 42 H 8.830877 4.506965 2.584974 5.982105 6.028041 43 H 7.284330 2.555369 4.507375 5.756009 5.379050 44 H 4.134665 2.287097 6.113522 3.358615 2.080842 45 H 3.549974 3.824666 6.740877 2.720981 2.043746 46 H 4.193464 4.682816 5.559069 2.569834 5.122774 47 H 3.457894 4.412241 6.600910 3.911907 5.939536 48 H 4.603908 3.544958 4.885195 3.290013 5.219888 6 7 8 9 10 6 N 0.000000 7 N 2.260616 0.000000 8 N 4.423941 6.395836 0.000000 9 N 9.144383 11.238137 7.630635 0.000000 10 C 1.319210 1.359662 5.708242 9.922782 0.000000 11 C 2.202904 1.318497 5.631434 11.306202 2.086477 12 C 2.429078 3.601337 3.333996 9.986626 3.468810 13 C 3.281090 4.355311 2.972899 10.025273 4.250005 14 C 4.602656 5.853965 2.481921 10.056801 5.699772 15 C 5.695876 6.842933 3.180602 10.375788 6.706276 16 C 4.717678 6.412186 1.300585 8.886804 5.977271 17 C 6.071918 8.068369 2.308113 7.753211 7.389703 18 C 5.252628 7.364787 1.381296 6.861299 6.556518 19 C 8.217476 10.367586 6.490163 1.157552 9.080397 20 C 5.624009 7.855528 2.466639 5.386979 6.848071 21 C 6.543035 8.794194 3.730606 4.830912 7.731261 22 C 7.257436 9.510914 4.876321 3.507917 8.338793 23 C 7.161081 9.374040 5.083844 2.596165 8.143594 24 C 6.329164 8.496254 4.251858 3.510109 7.305371 25 C 5.503486 7.693595 2.870721 4.833769 6.612079 26 C 3.991213 4.267897 4.441866 11.391546 4.586374 27 C 4.338763 4.302038 5.232139 11.622416 4.657921 28 C 5.409726 4.844123 6.581432 12.955164 5.484823 29 C 6.103055 5.326344 7.234524 14.007566 6.174365 30 C 5.861347 5.294482 6.689117 13.824625 6.119536 31 C 4.872736 4.785361 5.350196 12.577800 5.374966 32 H 2.098554 2.150939 6.331563 9.632075 1.080414 33 H 3.230931 2.148869 6.117111 12.246921 3.147887 34 H 3.122333 4.871335 2.026076 8.197633 4.228880 35 H 5.105193 6.118814 3.320423 10.944651 6.145713 36 H 6.953408 8.975177 3.350142 7.702430 8.261003 37 H 6.920942 9.126682 4.065933 5.637330 8.137911 38 H 8.094543 10.331566 5.835926 3.484481 9.148417 39 H 6.577412 8.630508 4.895596 3.488675 7.426792 40 H 5.078869 7.158987 2.521688 5.650641 6.157044 41 H 4.128452 4.355291 5.004153 10.855488 4.446956 42 H 7.041169 6.034930 8.310587 15.020793 6.985441 43 H 6.657244 5.983873 7.433150 14.709354 6.897274 44 H 3.260289 3.980617 4.030687 10.889631 4.129283 45 H 2.506039 4.192761 2.709620 9.117187 3.743646 46 H 5.561336 6.842101 2.988388 9.646146 6.553396 47 H 6.608192 7.847125 3.482989 10.558187 7.682650 48 H 6.026067 6.828193 4.183591 11.335742 6.887159 11 12 13 14 15 11 C 0.000000 12 C 2.528430 0.000000 13 C 3.332853 1.550527 0.000000 14 C 4.760102 2.550068 1.560441 0.000000 15 C 5.824831 3.915151 2.550150 1.534601 0.000000 16 C 5.433176 2.958416 2.521657 1.506860 2.483947 17 C 7.226920 4.775849 4.821291 3.914265 4.673772 18 C 6.662266 4.351769 4.276102 3.672529 4.353249 19 C 10.349272 8.914843 8.945431 8.930205 9.279114 20 C 7.369781 5.321695 5.293928 4.940780 5.491110 21 C 8.361343 6.355300 6.530496 6.145775 6.778395 22 C 9.236836 7.431717 7.600404 7.346244 7.895963 23 C 9.225549 7.618764 7.635922 7.543495 7.940468 24 C 8.336652 6.783737 6.614171 6.607026 6.883529 25 C 7.361870 5.588934 5.357080 5.243812 5.571024 26 C 3.207591 2.504305 1.523936 2.532131 3.010999 27 C 3.569766 3.563478 2.535720 3.625272 3.680651 28 C 4.204766 4.692590 3.806349 4.772317 4.694148 29 C 4.526044 5.046865 4.346733 5.124615 5.150845 30 C 4.240303 4.362262 3.842889 4.418422 4.694537 31 C 3.587156 3.087301 2.554048 3.114890 3.654203 32 H 3.129341 4.453760 5.175688 6.602230 7.547875 33 H 1.081553 2.862549 3.527641 4.822929 5.842146 34 H 4.263721 2.614385 1.930770 2.544026 3.119082 35 H 4.901332 2.769360 2.166215 1.093262 2.160255 36 H 8.157680 5.737596 5.880858 4.950127 5.671848 37 H 8.607065 6.504842 6.811877 6.303537 7.050482 38 H 10.078776 8.292851 8.560957 8.277618 8.876379 39 H 8.582105 7.246286 6.963586 7.089312 7.230139 40 H 6.803399 5.105549 4.643048 4.619678 4.795835 41 H 3.860456 3.812885 2.736500 3.875437 3.821432 42 H 5.349049 6.091288 5.429597 6.177230 6.121641 43 H 4.904763 5.038444 4.687771 5.089083 5.413221 44 H 2.750535 1.091537 2.187457 2.821503 4.242895 45 H 3.314764 1.091481 2.179531 2.759242 4.183267 46 H 5.981526 4.194243 2.766913 2.163161 1.091717 47 H 6.789190 4.714124 3.502740 2.171171 1.092226 48 H 5.789203 4.240082 2.808414 2.172644 1.092361 16 17 18 19 20 16 C 0.000000 17 C 2.431564 0.000000 18 C 2.224516 1.366744 0.000000 19 C 7.738455 6.609452 5.703760 0.000000 20 C 3.595579 2.535223 1.474440 4.229430 0.000000 21 C 4.715629 3.026438 2.502237 3.721787 1.400578 22 C 5.972738 4.403590 3.774466 2.455180 2.420877 23 C 6.316166 5.196212 4.265162 1.438614 2.790818 24 C 5.539462 4.937115 3.764677 2.456306 2.420510 25 C 4.155278 3.756612 2.486837 3.723829 1.399983 26 C 3.863178 6.242900 5.767463 10.337868 6.788828 27 C 4.891726 7.264543 6.602583 10.631698 7.440900 28 C 6.142394 8.548177 7.952389 11.982315 8.822829 29 C 6.577682 8.977852 8.570217 12.995518 9.588583 30 C 5.855574 8.178031 7.949759 12.764003 9.097965 31 C 4.506298 6.812660 6.586257 11.498338 7.754123 32 H 6.765216 8.003150 7.078141 8.883890 7.158972 33 H 5.698792 7.620107 7.195157 11.259329 8.054506 34 H 2.532673 4.294721 3.275501 7.145920 3.866303 35 H 2.119544 4.254288 4.325635 9.804474 5.701321 36 H 3.490582 1.079718 2.208186 6.598558 2.933813 37 H 4.816787 2.738675 2.724140 4.589407 2.159813 38 H 6.862409 5.071801 4.650650 2.671140 3.405967 39 H 6.185573 5.877259 4.636462 2.673266 3.405479 40 H 3.774266 4.022843 2.683742 4.600027 2.149423 41 H 4.930850 7.197055 6.359705 9.908256 7.014396 42 H 7.643480 10.044575 9.648990 14.023149 10.663123 43 H 6.487680 8.713812 8.628835 13.630941 9.850127 44 H 3.356554 5.094184 4.946371 9.801796 6.057786 45 H 2.563969 3.931961 3.495207 8.033278 4.411689 46 H 2.756591 4.789837 4.187370 8.586097 5.090694 47 H 2.697350 4.486691 4.405063 9.453056 5.598224 48 H 3.437912 5.707571 5.407346 10.254932 6.536124 21 22 23 24 25 21 C 0.000000 22 C 1.385877 0.000000 23 C 2.407335 1.399619 0.000000 24 C 2.789819 2.427152 1.398681 0.000000 25 C 2.416087 2.791012 2.408131 1.387005 0.000000 26 C 8.046982 9.097587 9.064507 7.973018 6.756518 27 C 8.760444 9.682527 9.454291 8.249231 7.153246 28 C 10.141885 11.068868 10.824927 9.602849 8.526390 29 C 10.864754 11.890158 11.775992 10.613854 9.458289 30 C 10.304874 11.426207 11.472743 10.407365 9.168018 31 C 8.939498 10.081089 10.181414 9.163693 7.895892 32 H 7.958763 8.398046 8.091223 7.298442 6.797598 33 H 9.069483 10.032281 10.083604 9.182151 8.125576 34 H 5.188279 6.068837 5.895203 4.775849 3.600922 35 H 6.792785 8.065339 8.394391 7.547312 6.171271 36 H 2.926246 4.245089 5.258378 5.273685 4.277758 37 H 1.084848 2.136493 3.387483 3.874420 3.402436 38 H 2.150345 1.084072 2.154998 3.407114 3.875026 39 H 3.873932 3.407315 2.154151 1.084146 2.150964 40 H 3.396099 3.874794 3.393270 2.146460 1.083822 41 H 8.356704 9.164804 8.802346 7.541124 6.545377 42 H 11.944762 12.961012 12.821635 11.640662 10.504785 43 H 11.005272 12.178243 12.311421 11.296523 10.025816 44 H 7.003631 8.159833 8.476393 7.717646 6.486692 45 H 5.349099 6.438166 6.721348 6.005397 4.823658 46 H 6.445707 7.435235 7.310230 6.156947 4.923155 47 H 6.794799 7.952054 8.099957 7.137088 5.822803 48 H 7.838116 8.942739 8.938782 7.830754 6.546261 26 27 28 29 30 26 C 0.000000 27 C 1.394164 0.000000 28 C 2.403859 1.386585 0.000000 29 C 2.823280 2.431892 1.385814 0.000000 30 C 2.443876 2.791898 2.383360 1.391198 0.000000 31 C 1.394702 2.381799 2.720014 2.392775 1.384629 32 H 5.558083 5.491163 6.289205 7.069082 7.121199 33 H 3.028928 3.484615 3.851969 3.855890 3.438934 34 H 3.200304 3.614089 5.000360 5.882397 5.639691 35 H 2.740424 4.019736 4.968467 5.019999 4.065412 36 H 7.294638 8.338822 9.615571 10.011507 9.165348 37 H 8.330494 9.181867 10.543937 11.149750 10.466417 38 H 10.070620 10.700666 12.086573 12.875459 12.364462 39 H 8.212977 8.307933 9.615338 10.721688 10.654887 40 H 5.948113 6.228687 7.583644 8.569291 8.372943 41 H 2.149956 1.082359 2.147749 3.406145 3.874098 42 H 3.906236 3.404570 2.143916 1.083296 2.166652 43 H 3.409504 3.874901 3.382192 2.167124 1.083650 44 H 2.731589 3.971171 4.894387 4.943166 4.011874 45 H 3.455831 4.472370 5.687347 6.107266 5.408340 46 H 3.353485 3.703297 4.815228 5.533814 5.306439 47 H 4.011020 4.735254 5.665817 6.002398 5.448959 48 H 2.669833 3.178499 3.946527 4.295807 3.929638 31 32 33 34 35 31 C 0.000000 32 H 6.414111 0.000000 33 H 2.992201 4.162280 0.000000 34 H 4.436090 4.853625 4.851836 0.000000 35 H 2.795438 7.123715 4.755991 3.542776 0.000000 36 H 7.804803 8.828980 8.554222 5.334449 5.197610 37 H 9.084012 8.437226 9.245474 5.718478 6.796026 38 H 11.006530 9.169363 10.875953 7.092869 8.933788 39 H 9.482304 7.322187 9.457463 5.049511 8.093094 40 H 7.155972 6.403152 7.532404 2.806527 5.631638 41 H 3.371553 5.133474 4.055458 3.179162 4.513488 42 H 3.388368 7.833034 4.616569 6.934737 6.027752 43 H 2.133975 7.918625 3.972439 6.557845 4.533874 44 H 2.781434 5.163937 2.715982 3.612879 2.596735 45 H 4.090848 4.589383 3.807305 2.504948 3.088438 46 H 4.299616 7.284035 6.159799 2.672953 3.061976 47 H 4.451279 8.522365 6.771468 3.948621 2.516070 48 H 3.125287 7.768786 5.648865 3.760462 2.484686 36 37 38 39 40 36 H 0.000000 37 H 2.311832 0.000000 38 H 4.712167 2.466570 0.000000 39 H 6.287483 4.958488 4.298801 0.000000 40 H 4.745612 4.296008 4.958827 2.481573 0.000000 41 H 8.274311 8.891311 10.206520 7.494445 5.571802 42 H 11.073435 12.232874 13.950316 11.710331 9.596873 43 H 9.648847 11.080229 13.082391 11.599049 9.276366 44 H 5.986470 7.005223 8.963275 8.243814 6.057131 45 H 4.843865 5.461403 7.261750 6.575949 4.511973 46 H 5.799598 6.876222 8.461942 6.388763 4.040417 47 H 5.375746 6.977411 8.884566 7.558189 5.159529 48 H 6.703520 8.112110 9.933557 8.101231 5.705868 41 42 43 44 45 41 H 0.000000 42 H 4.286362 0.000000 43 H 4.957201 2.531263 0.000000 44 H 4.465822 5.939575 4.484043 0.000000 45 H 4.554966 7.162060 6.054213 1.778876 0.000000 46 H 3.529047 6.498743 6.144246 4.758300 4.370349 47 H 4.898438 6.925142 6.035645 4.929407 4.843536 48 H 3.513796 5.200385 4.643942 4.447234 4.746225 46 47 48 46 H 0.000000 47 H 1.777273 0.000000 48 H 1.775347 1.773396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368542 0.0724343 0.0649011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9635959263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.005078 0.000913 0.001129 Rot= 1.000000 0.000061 -0.000089 0.000035 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2274 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3477 3328. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87101230 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000057591 0.000080674 -0.000055556 2 9 -0.000263722 -0.000110770 0.000048649 3 9 -0.000379832 0.000116219 0.000213827 4 8 -0.000475309 0.000042820 0.000330500 5 7 -0.000331486 -0.000584508 0.000148392 6 7 -0.000076811 0.000031231 -0.000058789 7 7 -0.000344270 -0.000177450 0.000019925 8 7 -0.000063578 0.000053443 -0.000164298 9 7 -0.000166896 0.000075571 -0.000107696 10 6 -0.000027201 0.000085518 -0.000111944 11 6 0.000409513 0.000350109 0.000077623 12 6 0.000365956 0.000173814 0.000061820 13 6 0.000175736 -0.000013439 0.000058667 14 6 0.000232381 0.000040989 0.000072718 15 6 -0.000013055 0.000001265 0.000037990 16 6 0.000009068 -0.000136861 0.000028656 17 6 0.000006022 0.000048862 -0.000005604 18 6 0.000132637 -0.000069318 -0.000073422 19 6 0.000266743 -0.000117577 0.000163744 20 6 0.000065335 -0.000006835 0.000010664 21 6 0.000151536 -0.000104001 -0.000156837 22 6 0.000015126 0.000024494 -0.000280382 23 6 0.000053212 -0.000043981 0.000096990 24 6 -0.000282569 0.000103064 0.000114603 25 6 -0.000109260 0.000038476 0.000083340 26 6 0.000014180 -0.000005155 -0.000120682 27 6 -0.000067174 -0.000077729 -0.000000452 28 6 0.000395505 -0.000085738 -0.000314162 29 6 0.000002561 -0.000014669 0.000016789 30 6 0.000024639 -0.000037180 0.000043567 31 6 0.000149681 0.000078016 -0.000085927 32 1 -0.000016988 0.000008889 -0.000007354 33 1 0.000018666 -0.000033931 -0.000094895 34 1 0.000117909 0.000035073 -0.000067035 35 1 -0.000080470 0.000199600 -0.000105430 36 1 0.000037514 -0.000009669 -0.000029786 37 1 -0.000039706 0.000052407 -0.000027678 38 1 0.000080022 -0.000036814 0.000018690 39 1 0.000021896 -0.000005397 0.000073964 40 1 -0.000059306 0.000048930 -0.000015992 41 1 -0.000011796 0.000066141 0.000041126 42 1 0.000043836 -0.000023318 0.000017816 43 1 -0.000036115 -0.000006047 0.000034376 44 1 0.000003160 0.000008208 -0.000046744 45 1 0.000057670 -0.000040268 0.000105108 46 1 0.000019772 0.000038393 -0.000012877 47 1 -0.000014834 -0.000062265 0.000009877 48 1 0.000047691 0.000000713 0.000014120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584508 RMS 0.000140860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468397 RMS 0.000100002 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= -3.05D-05 DEPred=-3.48D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 4.2426D-01 1.9864D-01 Trust test= 8.78D-01 RLast= 6.62D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00261 0.00307 0.00646 0.00710 0.00938 Eigenvalues --- 0.01105 0.01106 0.01227 0.01497 0.01547 Eigenvalues --- 0.01598 0.01673 0.01702 0.01792 0.01803 Eigenvalues --- 0.02038 0.02098 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02195 0.02204 0.02209 Eigenvalues --- 0.02216 0.02217 0.02233 0.02242 0.02251 Eigenvalues --- 0.02264 0.02268 0.02275 0.02368 0.02465 Eigenvalues --- 0.02524 0.02557 0.03131 0.04257 0.04574 Eigenvalues --- 0.04964 0.05349 0.05397 0.05606 0.05665 Eigenvalues --- 0.05885 0.06492 0.07613 0.09411 0.12650 Eigenvalues --- 0.15787 0.15984 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16182 0.16956 Eigenvalues --- 0.17576 0.18885 0.20771 0.21998 0.22144 Eigenvalues --- 0.22445 0.22941 0.23168 0.23523 0.23688 Eigenvalues --- 0.23906 0.23979 0.24607 0.24833 0.24989 Eigenvalues --- 0.24994 0.24998 0.24999 0.25000 0.25293 Eigenvalues --- 0.26208 0.26910 0.28006 0.29014 0.29394 Eigenvalues --- 0.30814 0.31045 0.33057 0.34421 0.34517 Eigenvalues --- 0.34536 0.34619 0.34685 0.34913 0.35126 Eigenvalues --- 0.35378 0.35447 0.35492 0.35530 0.35546 Eigenvalues --- 0.35557 0.35602 0.35750 0.35846 0.36046 Eigenvalues --- 0.36499 0.39088 0.39731 0.41918 0.42534 Eigenvalues --- 0.43119 0.43234 0.45166 0.45720 0.45772 Eigenvalues --- 0.46723 0.46809 0.46871 0.47060 0.47221 Eigenvalues --- 0.47787 0.47973 0.48130 0.49625 0.52433 Eigenvalues --- 0.52782 0.53875 0.54110 0.56922 0.59423 Eigenvalues --- 0.62844 0.64838 1.29592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.58576708D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70217 0.23830 0.04739 -0.10523 0.11737 Iteration 1 RMS(Cart)= 0.00836600 RMS(Int)= 0.00001401 Iteration 2 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28190 -0.00005 0.00006 -0.00028 -0.00022 3.28168 R2 3.24610 0.00007 0.00001 0.00026 0.00026 3.24637 R3 2.55994 0.00021 0.00001 0.00036 0.00036 2.56030 R4 2.53522 -0.00045 -0.00005 -0.00065 -0.00070 2.53452 R5 2.65212 -0.00029 -0.00005 -0.00051 -0.00056 2.65155 R6 1.83846 -0.00009 -0.00004 -0.00005 -0.00009 1.83838 R7 2.54732 -0.00013 0.00000 -0.00038 -0.00038 2.54694 R8 2.54491 0.00022 0.00006 0.00041 0.00047 2.54538 R9 2.73584 -0.00047 0.00004 -0.00124 -0.00121 2.73463 R10 2.49294 0.00002 -0.00001 0.00003 0.00002 2.49296 R11 2.56939 -0.00012 0.00001 -0.00023 -0.00022 2.56917 R12 2.49160 -0.00039 -0.00005 -0.00075 -0.00080 2.49080 R13 2.45775 -0.00020 0.00000 -0.00022 -0.00022 2.45753 R14 2.61027 -0.00017 0.00003 -0.00040 -0.00036 2.60991 R15 2.18746 -0.00021 0.00000 -0.00016 -0.00016 2.18730 R16 2.04169 -0.00002 -0.00001 -0.00010 -0.00010 2.04158 R17 2.04384 0.00004 -0.00001 0.00010 0.00010 2.04394 R18 2.93007 -0.00010 0.00018 -0.00087 -0.00070 2.92938 R19 2.06271 0.00001 -0.00004 0.00027 0.00024 2.06295 R20 2.06260 0.00011 -0.00005 0.00041 0.00036 2.06296 R21 2.94881 -0.00036 0.00015 -0.00109 -0.00094 2.94786 R22 2.87982 0.00006 -0.00007 0.00011 0.00003 2.87985 R23 2.89998 -0.00002 -0.00001 0.00001 -0.00001 2.89997 R24 2.84755 -0.00031 0.00013 -0.00093 -0.00081 2.84675 R25 2.06596 0.00020 0.00004 0.00034 0.00038 2.06635 R26 2.06305 -0.00001 -0.00002 0.00003 0.00000 2.06305 R27 2.06401 0.00005 -0.00000 0.00018 0.00017 2.06418 R28 2.06426 -0.00001 0.00002 -0.00011 -0.00009 2.06417 R29 2.58277 0.00005 -0.00002 0.00010 0.00007 2.58285 R30 2.04037 -0.00004 0.00000 -0.00014 -0.00013 2.04024 R31 2.78629 -0.00004 0.00001 -0.00009 -0.00008 2.78621 R32 2.71859 0.00012 -0.00002 0.00035 0.00033 2.71892 R33 2.64671 -0.00020 0.00001 -0.00049 -0.00048 2.64623 R34 2.64558 -0.00026 0.00003 -0.00065 -0.00062 2.64496 R35 2.61893 0.00000 -0.00001 0.00007 0.00006 2.61898 R36 2.05007 0.00004 0.00000 0.00012 0.00012 2.05018 R37 2.64490 -0.00017 0.00002 -0.00045 -0.00043 2.64446 R38 2.04860 0.00001 0.00000 -0.00001 -0.00000 2.04860 R39 2.64312 -0.00014 0.00001 -0.00035 -0.00034 2.64278 R40 2.62106 0.00003 -0.00002 0.00015 0.00013 2.62119 R41 2.04874 -0.00001 0.00001 -0.00005 -0.00004 2.04870 R42 2.04813 0.00001 -0.00000 0.00003 0.00002 2.04815 R43 2.63459 -0.00003 -0.00001 -0.00012 -0.00013 2.63446 R44 2.63560 0.00000 -0.00002 0.00004 0.00002 2.63562 R45 2.62027 0.00005 0.00000 0.00006 0.00006 2.62033 R46 2.04536 -0.00003 0.00001 -0.00006 -0.00005 2.04531 R47 2.61881 -0.00004 0.00003 -0.00015 -0.00012 2.61869 R48 2.62898 0.00004 -0.00001 0.00012 0.00011 2.62910 R49 2.04713 -0.00002 0.00000 -0.00007 -0.00007 2.04707 R50 2.61657 -0.00008 0.00000 -0.00016 -0.00016 2.61641 R51 2.04780 0.00001 0.00000 0.00003 0.00003 2.04783 A1 1.56168 -0.00017 0.00005 -0.00059 -0.00054 1.56115 A2 1.87262 0.00018 -0.00019 0.00175 0.00156 1.87418 A3 1.91411 -0.00006 -0.00002 0.00025 0.00023 1.91434 A4 2.10504 0.00007 -0.00016 0.00023 0.00007 2.10511 A5 2.26122 -0.00001 0.00017 -0.00040 -0.00023 2.26099 A6 1.78860 -0.00005 -0.00002 -0.00073 -0.00076 1.78784 A7 1.78618 0.00005 -0.00003 -0.00042 -0.00045 1.78573 A8 1.95567 -0.00001 0.00006 -0.00006 -0.00000 1.95567 A9 2.00876 0.00003 0.00005 0.00078 0.00083 2.00959 A10 2.12341 -0.00001 -0.00002 -0.00039 -0.00041 2.12301 A11 2.15099 -0.00002 -0.00003 -0.00039 -0.00042 2.15057 A12 1.92708 0.00002 0.00002 0.00012 0.00014 1.92722 A13 2.14256 0.00001 -0.00002 0.00023 0.00022 2.14278 A14 2.21352 -0.00004 -0.00001 -0.00033 -0.00035 2.21317 A15 1.94518 -0.00014 0.00011 -0.00060 -0.00049 1.94469 A16 1.90694 0.00004 0.00016 -0.00030 -0.00015 1.90679 A17 1.85614 0.00001 -0.00024 0.00021 -0.00003 1.85611 A18 1.92984 0.00001 0.00010 -0.00044 -0.00034 1.92950 A19 1.91899 0.00006 -0.00010 0.00038 0.00028 1.91928 A20 1.90501 0.00001 -0.00005 0.00081 0.00076 1.90577 A21 1.91655 -0.00018 0.00001 -0.00056 -0.00055 1.91599 A22 1.93072 0.00002 0.00028 -0.00058 -0.00030 1.93042 A23 1.86391 0.00016 -0.00017 0.00090 0.00073 1.86465 A24 1.92178 0.00012 0.00025 -0.00038 -0.00013 1.92165 A25 1.90386 0.00014 0.00014 0.00030 0.00044 1.90430 A26 1.92606 -0.00025 -0.00053 0.00037 -0.00016 1.92590 A27 1.93663 0.00009 -0.00008 0.00005 -0.00003 1.93661 A28 1.93000 -0.00014 0.00051 -0.00187 -0.00136 1.92864 A29 1.88740 -0.00005 -0.00027 0.00031 0.00004 1.88745 A30 1.91126 -0.00006 0.00008 -0.00089 -0.00081 1.91045 A31 1.91000 0.00001 -0.00021 0.00126 0.00105 1.91105 A32 1.88766 0.00014 -0.00005 0.00123 0.00118 1.88884 A33 1.91555 -0.00005 -0.00001 -0.00044 -0.00046 1.91509 A34 1.92606 0.00006 0.00002 0.00049 0.00051 1.92657 A35 1.92795 -0.00001 -0.00006 0.00008 0.00002 1.92797 A36 1.90129 0.00000 0.00004 -0.00004 -0.00000 1.90129 A37 1.89809 -0.00001 0.00000 -0.00038 -0.00037 1.89771 A38 1.89438 0.00001 0.00001 0.00029 0.00030 1.89467 A39 1.98700 0.00018 -0.00009 0.00058 0.00049 1.98749 A40 2.12988 0.00025 -0.00014 0.00087 0.00073 2.13061 A41 2.16605 -0.00043 0.00021 -0.00137 -0.00116 2.16488 A42 1.92611 0.00006 -0.00003 0.00042 0.00039 1.92650 A43 2.11187 -0.00001 0.00005 -0.00014 -0.00009 2.11178 A44 2.24492 -0.00005 -0.00004 -0.00026 -0.00029 2.24463 A45 1.99422 -0.00005 0.00000 -0.00034 -0.00034 1.99389 A46 2.08470 0.00001 0.00003 0.00002 0.00004 2.08475 A47 2.20415 0.00005 -0.00003 0.00032 0.00029 2.20445 A48 2.11140 0.00006 -0.00001 0.00029 0.00028 2.11168 A49 2.09055 0.00002 0.00001 0.00009 0.00010 2.09065 A50 2.08123 -0.00008 0.00000 -0.00037 -0.00037 2.08086 A51 2.10554 0.00005 -0.00000 0.00024 0.00024 2.10577 A52 2.09701 -0.00008 -0.00000 -0.00045 -0.00045 2.09656 A53 2.08047 0.00002 0.00001 0.00020 0.00020 2.08067 A54 2.08726 0.00010 0.00000 0.00041 0.00041 2.08767 A55 2.10431 0.00004 0.00000 0.00038 0.00038 2.10469 A56 2.09158 -0.00014 -0.00000 -0.00079 -0.00079 2.09078 A57 2.09034 0.00011 0.00000 0.00040 0.00040 2.09074 A58 2.09306 0.00011 -0.00001 0.00051 0.00050 2.09357 A59 2.09977 -0.00022 0.00001 -0.00091 -0.00090 2.09887 A60 2.08816 0.00014 -0.00001 0.00065 0.00064 2.08881 A61 2.09147 -0.00015 -0.00000 -0.00081 -0.00081 2.09066 A62 2.10355 0.00001 0.00001 0.00016 0.00017 2.10371 A63 2.10434 0.00000 0.00000 -0.00002 -0.00002 2.10432 A64 2.08229 -0.00008 -0.00000 -0.00049 -0.00049 2.08179 A65 2.09654 0.00008 -0.00000 0.00051 0.00051 2.09705 A66 2.10508 0.00006 0.00003 -0.00018 -0.00015 2.10493 A67 2.13012 -0.00009 -0.00005 0.00001 -0.00003 2.13009 A68 2.04740 0.00004 0.00004 0.00015 0.00019 2.04759 A69 2.08816 -0.00000 -0.00001 -0.00000 -0.00002 2.08815 A70 2.09368 -0.00003 -0.00002 -0.00020 -0.00022 2.09346 A71 2.10130 0.00004 0.00003 0.00020 0.00023 2.10154 A72 2.06996 0.00007 0.00002 0.00022 0.00024 2.07020 A73 2.07331 -0.00003 0.00001 -0.00013 -0.00012 2.07319 A74 2.13991 -0.00004 -0.00003 -0.00009 -0.00012 2.13979 A75 2.06368 0.00003 0.00004 0.00005 0.00008 2.06377 A76 2.09483 -0.00006 -0.00004 -0.00027 -0.00031 2.09451 A77 2.12468 0.00004 0.00001 0.00022 0.00023 2.12490 A78 2.07842 0.00001 -0.00002 0.00008 0.00006 2.07847 A79 2.12497 0.00004 0.00002 0.00023 0.00025 2.12522 A80 2.07980 -0.00005 -0.00000 -0.00031 -0.00031 2.07949 A81 2.07973 0.00001 -0.00001 0.00020 0.00019 2.07992 A82 2.05458 0.00002 0.00003 -0.00000 0.00002 2.05460 A83 2.14879 -0.00003 -0.00001 -0.00017 -0.00019 2.14860 A84 3.14101 -0.00007 -0.00069 -0.00087 -0.00156 3.13946 A85 3.14306 0.00003 0.00098 -0.00158 -0.00061 3.14245 D1 -0.00064 -0.00000 0.00071 -0.00244 -0.00173 -0.00236 D2 3.11778 0.00001 -0.00027 0.00088 0.00062 3.11839 D3 0.00759 -0.00001 -0.00056 0.00171 0.00115 0.00874 D4 -3.11043 0.00001 -0.00020 0.00105 0.00085 -3.10957 D5 1.16256 -0.00007 -0.00164 0.00173 0.00009 1.16265 D6 -0.96215 -0.00011 -0.00214 0.00296 0.00082 -0.96133 D7 -3.05861 0.00009 -0.00156 0.00229 0.00074 -3.05788 D8 0.00849 -0.00000 -0.00005 0.00023 0.00018 0.00868 D9 3.07698 0.00001 -0.00018 0.00122 0.00103 3.07802 D10 -0.01066 0.00001 -0.00005 0.00011 0.00006 -0.01061 D11 3.13893 -0.00005 0.00011 -0.00195 -0.00184 3.13709 D12 -3.07063 -0.00001 0.00012 -0.00103 -0.00091 -3.07155 D13 0.07896 -0.00006 0.00029 -0.00309 -0.00281 0.07615 D14 -1.58298 -0.00003 0.00015 -0.00161 -0.00147 -1.58444 D15 2.56231 0.00001 -0.00017 -0.00044 -0.00061 2.56170 D16 0.50831 -0.00003 -0.00006 -0.00136 -0.00142 0.50690 D17 1.46929 -0.00002 -0.00003 -0.00037 -0.00040 1.46889 D18 -0.66861 0.00003 -0.00034 0.00080 0.00045 -0.66816 D19 -2.72260 -0.00002 -0.00024 -0.00012 -0.00036 -2.72296 D20 -0.00390 -0.00000 0.00013 -0.00051 -0.00038 -0.00428 D21 3.13106 0.00000 -0.00002 0.00007 0.00005 3.13111 D22 -0.00221 0.00001 -0.00016 0.00058 0.00042 -0.00179 D23 -3.13705 0.00000 -0.00000 -0.00002 -0.00002 -3.13707 D24 0.00759 -0.00001 0.00012 -0.00039 -0.00027 0.00732 D25 3.14077 0.00005 -0.00005 0.00178 0.00172 -3.14069 D26 -0.00652 0.00001 -0.00065 0.00245 0.00180 -0.00472 D27 -3.12438 -0.00001 0.00035 -0.00098 -0.00063 -3.12500 D28 0.01274 -0.00002 0.00020 -0.00110 -0.00090 0.01184 D29 3.13987 -0.00001 0.00021 -0.00104 -0.00084 3.13903 D30 0.91944 0.00007 -0.00206 0.00192 -0.00014 0.91930 D31 3.04948 0.00005 -0.00154 0.00058 -0.00096 3.04852 D32 -1.11767 -0.00010 -0.00194 0.00099 -0.00096 -1.11862 D33 3.04412 0.00004 -0.00171 0.00082 -0.00090 3.04322 D34 -1.10902 0.00002 -0.00119 -0.00053 -0.00172 -1.11074 D35 1.00702 -0.00013 -0.00160 -0.00012 -0.00172 1.00530 D36 -1.13428 0.00010 -0.00177 0.00179 0.00002 -1.13426 D37 0.99576 0.00008 -0.00124 0.00044 -0.00080 0.99496 D38 3.11180 -0.00007 -0.00165 0.00085 -0.00080 3.11100 D39 -0.99714 -0.00006 -0.00258 0.00023 -0.00235 -0.99949 D40 1.12733 -0.00017 -0.00218 -0.00215 -0.00432 1.12300 D41 -3.09207 -0.00010 -0.00210 -0.00155 -0.00365 -3.09572 D42 -3.11877 0.00008 -0.00294 0.00157 -0.00137 -3.12014 D43 -0.99430 -0.00003 -0.00254 -0.00080 -0.00335 -0.99765 D44 1.06948 0.00004 -0.00247 -0.00020 -0.00267 1.06681 D45 1.06170 -0.00001 -0.00295 0.00121 -0.00173 1.05996 D46 -3.09702 -0.00011 -0.00254 -0.00116 -0.00371 -3.10073 D47 -1.03323 -0.00005 -0.00247 -0.00056 -0.00304 -1.03627 D48 -0.02726 -0.00008 -0.00447 -0.00174 -0.00621 -0.03347 D49 -3.13114 -0.00013 -0.00521 -0.00119 -0.00641 -3.13754 D50 2.04305 -0.00013 -0.00448 -0.00174 -0.00622 2.03682 D51 -1.06083 -0.00018 -0.00522 -0.00120 -0.00642 -1.06725 D52 -2.12671 -0.00005 -0.00441 -0.00179 -0.00620 -2.13291 D53 1.05260 -0.00010 -0.00515 -0.00125 -0.00639 1.04620 D54 1.01353 -0.00007 0.00088 -0.00511 -0.00423 1.00931 D55 3.10907 -0.00007 0.00093 -0.00513 -0.00420 3.10487 D56 -1.07923 -0.00003 0.00092 -0.00441 -0.00349 -1.08271 D57 -1.12186 0.00008 0.00023 -0.00218 -0.00195 -1.12381 D58 0.97368 0.00008 0.00029 -0.00220 -0.00192 0.97176 D59 3.06856 0.00012 0.00027 -0.00148 -0.00120 3.06736 D60 3.09496 -0.00007 0.00037 -0.00389 -0.00352 3.09144 D61 -1.09269 -0.00006 0.00042 -0.00392 -0.00349 -1.09618 D62 1.00219 -0.00002 0.00041 -0.00319 -0.00278 0.99941 D63 2.37516 -0.00006 -0.00023 -0.00424 -0.00447 2.37069 D64 -0.79204 -0.00004 -0.00131 -0.00055 -0.00186 -0.79390 D65 -1.76868 -0.00008 0.00007 -0.00602 -0.00595 -1.77463 D66 1.34731 -0.00005 -0.00102 -0.00232 -0.00334 1.34398 D67 0.31153 -0.00001 -0.00017 -0.00428 -0.00445 0.30708 D68 -2.85567 0.00001 -0.00126 -0.00059 -0.00184 -2.85751 D69 -0.01298 0.00002 0.00033 -0.00075 -0.00041 -0.01339 D70 -3.13894 0.00001 0.00033 -0.00080 -0.00048 -3.13942 D71 3.10275 0.00000 -0.00006 -0.00003 -0.00009 3.10266 D72 -0.02321 -0.00001 -0.00007 -0.00008 -0.00015 -0.02336 D73 2.85001 0.00000 -0.00020 0.00090 0.00070 2.85071 D74 -0.29384 0.00000 -0.00024 0.00090 0.00067 -0.29317 D75 -0.30794 0.00001 -0.00019 0.00096 0.00076 -0.30718 D76 2.83139 0.00001 -0.00023 0.00096 0.00073 2.83212 D77 3.12662 -0.00000 -0.00005 -0.00007 -0.00011 3.12650 D78 -0.03514 -0.00002 -0.00005 -0.00068 -0.00073 -0.03586 D79 -0.01273 -0.00000 -0.00001 -0.00007 -0.00008 -0.01281 D80 3.10870 -0.00001 -0.00001 -0.00068 -0.00069 3.10801 D81 -3.13004 0.00001 0.00004 0.00016 0.00020 -3.12984 D82 0.00451 0.00001 0.00001 0.00044 0.00045 0.00497 D83 0.00934 0.00000 0.00000 0.00016 0.00016 0.00950 D84 -3.13929 0.00001 -0.00003 0.00044 0.00042 -3.13888 D85 0.00706 -0.00000 0.00001 -0.00011 -0.00010 0.00696 D86 3.13877 -0.00001 0.00000 -0.00027 -0.00026 3.13851 D87 -3.11456 0.00001 0.00001 0.00051 0.00052 -3.11404 D88 0.01715 0.00001 0.00000 0.00035 0.00035 0.01751 D89 3.14004 0.00000 -0.00002 0.00016 0.00014 3.14018 D90 0.00210 0.00000 -0.00001 0.00020 0.00019 0.00229 D91 0.00826 0.00001 -0.00001 0.00031 0.00030 0.00856 D92 -3.12968 0.00001 -0.00000 0.00035 0.00035 -3.12934 D93 3.13980 -0.00000 0.00002 -0.00007 -0.00005 3.13975 D94 0.00110 -0.00001 0.00002 -0.00037 -0.00035 0.00075 D95 -0.00544 -0.00000 0.00000 -0.00011 -0.00010 -0.00555 D96 3.13903 -0.00001 0.00001 -0.00040 -0.00040 3.13864 D97 -0.00035 -0.00000 0.00000 -0.00007 -0.00007 -0.00042 D98 -3.13484 -0.00001 0.00003 -0.00035 -0.00033 -3.13517 D99 3.13834 0.00000 -0.00000 0.00022 0.00022 3.13856 D100 0.00384 -0.00000 0.00002 -0.00006 -0.00003 0.00381 D101 -3.10643 -0.00001 -0.00007 -0.00030 -0.00037 -3.10680 D102 0.02597 -0.00005 -0.00038 -0.00093 -0.00131 0.02466 D103 -0.00082 0.00003 0.00063 -0.00082 -0.00019 -0.00101 D104 3.13158 -0.00001 0.00032 -0.00145 -0.00112 3.13045 D105 -0.02303 -0.00009 -0.00039 -0.00122 -0.00160 -0.02463 D106 3.10383 0.00003 0.00010 0.00059 0.00069 3.10452 D107 -3.12809 -0.00014 -0.00110 -0.00069 -0.00179 -3.12988 D108 -0.00123 -0.00002 -0.00061 0.00112 0.00051 -0.00072 D109 -3.14158 -0.00001 -0.00021 0.00036 0.00014 -3.14144 D110 0.00224 -0.00002 -0.00023 0.00009 -0.00015 0.00209 D111 0.00925 0.00003 0.00009 0.00099 0.00109 0.01034 D112 -3.13012 0.00002 0.00007 0.00072 0.00079 -3.12932 D113 -3.14092 -0.00002 -0.00024 0.00014 -0.00011 -3.14103 D114 -0.00108 0.00000 0.00003 -0.00014 -0.00011 -0.00119 D115 -0.00156 -0.00001 -0.00022 0.00041 0.00019 -0.00137 D116 3.13828 0.00001 0.00006 0.00013 0.00019 3.13847 D117 -0.00049 0.00002 0.00026 -0.00014 0.00012 -0.00037 D118 3.13978 0.00005 0.00040 0.00016 0.00056 3.14034 D119 -3.14029 -0.00000 -0.00003 0.00015 0.00012 -3.14017 D120 -0.00003 0.00003 0.00012 0.00044 0.00056 0.00053 D121 3.12896 0.00011 0.00065 0.00114 0.00179 3.13075 D122 0.00190 -0.00001 0.00016 -0.00064 -0.00048 0.00142 D123 -0.01134 0.00009 0.00051 0.00085 0.00136 -0.00998 D124 -3.13840 -0.00003 0.00002 -0.00093 -0.00091 -3.13931 Item Value Threshold Converged? Maximum Force 0.000468 0.000002 NO RMS Force 0.000100 0.000001 NO Maximum Displacement 0.035800 0.000006 NO RMS Displacement 0.008367 0.000004 NO Predicted change in Energy=-7.929977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972381 7.908368 6.641671 2 9 0 -2.037318 10.793972 2.894818 3 9 0 2.325860 9.578344 -0.074709 4 8 0 1.101072 8.403585 4.409244 5 7 0 1.147289 11.139063 5.069842 6 7 0 2.170747 10.850853 5.898086 7 7 0 2.760146 12.480662 4.445844 8 7 0 -0.479848 7.361925 6.487529 9 7 0 3.717643 4.276348 12.064197 10 6 0 3.110594 11.680719 5.487787 11 6 0 1.519226 12.105230 4.208172 12 6 0 -0.084996 10.382796 5.130207 13 6 0 -0.051089 9.167406 4.168609 14 6 0 -1.333915 8.299776 4.355689 15 6 0 -1.306377 7.073311 3.433729 16 6 0 -1.461664 7.848700 5.787314 17 6 0 -2.202031 7.227031 8.017729 18 6 0 -0.877053 7.009408 7.762443 19 6 0 2.944747 4.741243 11.338777 20 6 0 0.109148 6.435612 8.696262 21 6 0 -0.144535 6.386733 10.072547 22 6 0 0.779792 5.829660 10.942044 23 6 0 1.981708 5.318839 10.439302 24 6 0 2.251144 5.371965 9.068031 25 6 0 1.317771 5.928039 8.205726 26 6 0 0.044172 9.669653 2.732954 27 6 0 1.159196 9.374003 1.950133 28 6 0 1.244132 9.875809 0.660294 29 6 0 0.257369 10.673263 0.102920 30 6 0 -0.859512 10.975368 0.875517 31 6 0 -0.943855 10.471925 2.162529 32 1 0 4.081882 11.714889 5.959600 33 1 0 0.858930 12.495522 3.445578 34 1 0 1.012407 8.015609 5.296940 35 1 0 -2.202042 8.918939 4.113506 36 1 0 -2.760025 7.007576 8.915570 37 1 0 -1.062785 6.804103 10.472110 38 1 0 0.583615 5.794917 12.007651 39 1 0 3.185918 4.976442 8.687132 40 1 0 1.516105 5.967738 7.140932 41 1 0 1.956436 8.763528 2.354081 42 1 0 0.368374 11.045133 -0.908438 43 1 0 -1.664369 11.594576 0.497210 44 1 0 -0.922661 11.039676 4.888224 45 1 0 -0.184547 10.039392 6.161668 46 1 0 -0.413609 6.478981 3.637663 47 1 0 -2.190347 6.453252 3.598892 48 1 0 -1.289826 7.383126 2.386404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820784 0.000000 3 F 8.716073 5.416010 0.000000 4 O 4.671402 4.225746 4.794371 0.000000 5 N 5.466234 3.871892 5.503751 2.814492 0.000000 6 N 5.971843 5.170171 6.108815 3.057773 1.347783 7 N 7.654371 5.316603 5.389569 4.401865 2.188737 8 N 2.556380 5.206941 7.473117 2.811341 4.350193 9 N 9.346217 12.636317 13.319206 9.081786 10.130378 10 C 7.250150 5.831879 5.998095 3.992623 2.079095 11 C 6.611362 4.011646 5.037745 3.730611 1.346957 12 C 4.091981 2.996263 5.792280 2.417399 1.447105 13 C 4.029287 2.865897 4.881035 1.403140 2.477048 14 C 2.839628 2.974884 5.887029 2.437787 3.837699 15 C 3.709958 3.829885 5.637150 2.918402 5.022717 16 C 1.736592 4.168038 7.190293 2.962194 4.260034 17 C 1.717904 6.244551 9.566505 5.031494 5.933968 18 C 2.540602 6.273987 8.847543 4.135294 5.329363 19 C 8.191818 11.522020 12.411616 8.051727 9.135780 20 C 3.985746 7.566992 9.577082 4.820307 6.029188 21 C 4.699255 8.632855 10.920441 6.139400 7.020008 22 C 6.073964 9.866020 11.739327 7.028926 7.925122 23 C 6.758007 10.151300 11.349284 6.830284 7.962559 24 C 6.293311 9.268097 10.064238 5.676062 7.103761 25 C 4.977286 7.946048 9.105304 4.537463 6.084209 26 C 5.242117 2.371264 3.619034 2.351577 2.972723 27 C 6.420946 3.623044 2.345814 2.644299 3.584434 28 C 7.578039 4.074805 1.341212 4.030202 4.587952 29 C 7.799436 3.615917 2.347138 4.940415 5.067470 30 C 6.864345 2.344719 3.605718 4.790113 4.652571 31 C 5.545220 1.354852 4.061374 3.675253 3.642860 32 H 8.044715 6.905475 6.637870 4.717368 3.120108 33 H 6.777606 3.403949 4.801482 4.210847 2.135736 34 H 4.206939 4.773920 5.746469 0.972826 3.134602 35 H 2.829540 2.242339 6.203052 3.356131 4.130563 36 H 2.455023 7.149025 10.644256 6.096220 6.864832 37 H 4.420206 8.618824 11.419926 6.633172 7.270543 38 H 6.775362 10.719309 12.780186 8.050386 8.775581 39 H 7.120727 9.730199 9.934136 5.864489 7.430928 40 H 4.915466 7.344987 8.109109 3.683439 5.582834 41 H 6.588472 4.512779 2.588324 2.254972 3.697735 42 H 8.831993 4.507239 2.584246 5.982672 6.029542 43 H 7.283778 2.555109 4.507129 5.756222 5.387196 44 H 4.132919 2.297063 6.108934 3.357662 2.080278 45 H 3.541706 3.830726 6.738480 2.720234 2.043318 46 H 4.196967 4.669839 5.558096 2.567820 5.118975 47 H 3.462289 4.400112 6.607394 3.910743 5.938041 48 H 4.605885 3.528612 4.893796 3.293875 5.219908 6 7 8 9 10 6 N 0.000000 7 N 2.261122 0.000000 8 N 4.421054 6.392770 0.000000 9 N 9.145378 11.236853 7.631444 0.000000 10 C 1.319218 1.359546 5.704625 9.921814 0.000000 11 C 2.203123 1.318074 5.629450 11.306705 2.085684 12 C 2.428394 3.600587 3.335250 9.991446 3.467603 13 C 3.280495 4.354029 2.970014 10.023278 4.248908 14 C 4.601047 5.852287 2.480672 10.056207 5.697902 15 C 5.695022 6.841084 3.176814 10.370572 6.704998 16 C 4.713768 6.409235 1.300466 8.887417 5.973244 17 C 6.061861 8.061154 2.307730 7.753900 7.379697 18 C 5.246105 7.359597 1.381103 6.861919 6.549545 19 C 8.217513 10.365577 6.490796 1.157467 9.078431 20 C 5.619105 7.850890 2.466470 5.387638 6.842087 21 C 6.535674 8.788227 3.730387 4.830819 7.722836 22 C 7.251803 9.505695 4.876191 3.507559 8.331654 23 C 7.159718 9.371190 5.084286 2.596255 8.140357 24 C 6.330342 8.494543 4.251735 3.511127 7.304600 25 C 5.503351 7.691166 2.870482 4.834797 6.610200 26 C 3.991944 4.267585 4.438135 11.386581 4.586550 27 C 4.334819 4.294525 5.227131 11.611462 4.652299 28 C 5.407753 4.838796 6.576351 12.942999 5.481429 29 C 6.105449 5.328375 7.229916 13.998792 6.176784 30 C 5.867212 5.302364 6.685491 13.820773 6.126361 31 C 4.878394 4.792513 5.347245 12.576080 5.381179 32 H 2.098279 2.150546 6.327431 9.629676 1.080358 33 H 3.231191 2.148343 6.115523 12.247762 3.147144 34 H 3.121176 4.869872 2.017828 8.191224 4.227511 35 H 5.102775 6.117159 3.320577 10.945767 6.143304 36 H 6.941795 8.966907 3.349650 7.702833 8.249373 37 H 6.910399 9.118882 4.065447 5.637089 8.126621 38 H 8.087538 10.325571 5.835942 3.483013 9.139854 39 H 6.581646 8.630361 4.895573 3.489617 7.428918 40 H 5.081145 7.157465 2.520818 5.652089 6.157389 41 H 4.118595 4.340335 4.998536 10.840802 4.434208 42 H 7.043796 6.037355 8.305771 15.010773 6.988236 43 H 6.665636 5.996098 7.429828 14.707743 6.907499 44 H 3.259547 3.979348 4.034813 10.898147 4.127658 45 H 2.505066 4.192263 2.713341 9.125766 3.742463 46 H 5.558928 6.837108 2.984245 9.639778 6.549889 47 H 6.606385 7.845659 3.477889 10.550101 7.680775 48 H 6.027654 6.828502 4.180400 11.330777 6.888511 11 12 13 14 15 11 C 0.000000 12 C 2.527936 0.000000 13 C 3.331407 1.550159 0.000000 14 C 4.758535 2.549244 1.559943 0.000000 15 C 5.822715 3.914396 2.549711 1.534597 0.000000 16 C 5.431155 2.957811 2.519705 1.506433 2.482883 17 C 7.222002 4.772680 4.817398 3.913431 4.673210 18 C 6.659009 4.351525 4.272565 3.671477 4.350422 19 C 10.349200 8.919238 8.943000 8.929368 9.273639 20 C 7.367214 5.323035 5.290370 4.939444 5.486769 21 C 8.358242 6.356005 6.526665 6.144658 6.774598 22 C 9.234424 7.433462 7.596732 7.345019 7.891361 23 C 9.224748 7.622428 7.633172 7.542525 7.935221 24 C 8.336114 6.787668 6.611352 6.605368 6.877201 25 C 7.360620 5.592087 5.354026 5.242076 5.565048 26 C 3.206882 2.504412 1.523953 2.531591 3.009329 27 C 3.562017 3.560695 2.535569 3.627157 3.684195 28 C 4.199218 4.690814 3.806272 4.773484 4.695852 29 C 4.527241 5.047296 4.346560 5.123639 5.147742 30 C 4.247537 4.365020 3.842750 4.415365 4.687236 31 C 3.594316 3.090743 2.554048 3.111323 3.646636 32 H 3.128429 4.452554 5.174821 6.600483 7.547026 33 H 1.081605 2.862269 3.525233 4.820908 5.838585 34 H 4.262310 2.614511 1.931525 2.543998 3.120294 35 H 4.899924 2.767389 2.165957 1.093463 2.161170 36 H 8.152158 5.733836 5.876805 4.949352 5.671685 37 H 8.602654 6.503772 6.807558 6.302472 7.047739 38 H 10.076076 8.294271 8.557284 8.276700 8.872345 39 H 8.582458 7.251156 6.961282 7.087654 7.223283 40 H 6.802198 5.108745 4.639900 4.617206 4.788742 41 H 3.846528 3.807407 2.736016 3.879163 3.829937 42 H 5.350511 6.091754 5.429385 6.176230 6.118380 43 H 4.916023 5.042567 4.687536 5.084562 5.403068 44 H 2.749671 1.091664 2.186980 2.821307 4.242034 45 H 3.314616 1.091673 2.179554 2.758418 4.183037 46 H 5.976287 4.192308 2.764227 2.162827 1.091720 47 H 6.788005 4.713675 3.502517 2.171605 1.092316 48 H 5.788599 4.240058 2.809694 2.172620 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.430918 0.000000 18 C 2.224256 1.366784 0.000000 19 C 7.738959 6.610432 5.704462 0.000000 20 C 3.595309 2.535408 1.474398 4.230177 0.000000 21 C 4.715442 3.026824 2.502177 3.722182 1.400323 22 C 5.972595 4.404036 3.774494 2.455418 2.420843 23 C 6.316486 5.197007 4.265690 1.438790 2.791389 24 C 5.539157 4.937121 3.764491 2.456661 2.420270 25 C 4.154867 3.756558 2.486586 3.724452 1.399653 26 C 3.861675 6.240247 5.763794 10.332606 6.784120 27 C 4.890749 7.261065 6.597012 10.620607 7.432833 28 C 6.141404 8.545403 7.947087 11.970206 8.814756 29 C 6.576137 8.976044 8.566157 12.986737 9.582546 30 C 5.853580 8.177015 7.947257 12.759957 9.094599 31 C 4.504277 6.811440 6.584264 11.496324 7.751794 32 H 6.760769 7.991515 7.069853 8.880335 7.151412 33 H 5.697530 7.617811 7.193498 11.259754 8.053221 34 H 2.527717 4.284525 3.265150 7.138571 3.855861 35 H 2.120190 4.255057 4.326274 9.805464 5.701769 36 H 3.489873 1.079647 2.208006 6.599441 2.933836 37 H 4.816388 2.738747 2.723773 4.589860 2.159362 38 H 6.862491 5.072500 4.650842 2.670686 3.406011 39 H 6.185373 5.877350 4.636349 2.672957 3.405258 40 H 3.773249 4.022328 2.683012 4.600783 2.148834 41 H 4.930254 7.192397 6.352635 9.893446 7.003922 42 H 7.641945 10.042975 9.644809 14.013244 10.656695 43 H 6.485205 8.713365 8.627122 13.629075 9.848082 44 H 3.358752 5.095768 4.950382 9.810032 6.063266 45 H 2.563260 3.927414 3.496119 8.041475 4.415615 46 H 2.756003 4.789887 4.184489 8.579361 5.085724 47 H 2.695820 4.486088 4.401046 9.444891 5.592063 48 H 3.436929 5.706865 5.404798 10.249689 6.532168 21 22 23 24 25 21 C 0.000000 22 C 1.385906 0.000000 23 C 2.407450 1.399389 0.000000 24 C 2.788921 2.426167 1.398500 0.000000 25 C 2.415318 2.790437 2.408485 1.387073 0.000000 26 C 8.042562 9.092626 9.059328 7.967060 6.750775 27 C 8.751978 9.672683 9.443880 8.238515 7.143687 28 C 10.133733 11.058992 10.813833 9.591075 8.516094 29 C 10.859528 11.883604 11.767923 10.604344 9.449713 30 C 10.303015 11.423686 11.468864 10.401518 9.162317 31 C 8.938462 10.079756 10.179302 9.159889 7.891900 32 H 7.947841 8.388353 8.086279 7.297029 6.795073 33 H 9.068681 10.031799 10.083531 9.181248 8.124124 34 H 5.176696 6.058027 5.886935 4.769114 3.593360 35 H 6.793789 8.066221 8.395248 7.547132 6.170967 36 H 2.926573 4.245514 5.259052 5.273545 4.277582 37 H 1.084911 2.136695 3.387628 3.873574 3.401622 38 H 2.150599 1.084071 2.154306 3.406011 3.874448 39 H 3.873011 3.406179 2.153476 1.084124 2.151107 40 H 3.395239 3.874232 3.393685 2.146843 1.083835 41 H 8.344935 9.151239 8.788476 7.527727 6.533730 42 H 11.939255 12.953932 12.812669 11.630116 10.495427 43 H 11.005390 12.177961 12.309506 11.292081 10.021179 44 H 7.009463 8.166478 8.483973 7.724427 6.492626 45 H 5.351495 6.442343 6.728628 6.013685 4.830979 46 H 6.441168 7.429658 7.303819 6.149414 4.916138 47 H 6.789549 7.945595 8.092227 7.127938 5.814263 48 H 7.834621 8.938432 8.933834 7.824792 6.540746 26 27 28 29 30 26 C 0.000000 27 C 1.394094 0.000000 28 C 2.403814 1.386617 0.000000 29 C 2.823078 2.431782 1.385750 0.000000 30 C 2.443687 2.791836 2.383416 1.391257 0.000000 31 C 1.394712 2.381883 2.720175 2.392795 1.384546 32 H 5.558537 5.486134 6.286309 7.071958 7.128265 33 H 3.026087 3.474248 3.843057 3.854331 3.445159 34 H 3.201151 3.614955 5.001252 5.883116 5.640322 35 H 2.741345 4.023082 4.971558 5.021072 4.063971 36 H 7.292114 8.335322 9.612992 10.010232 9.165030 37 H 8.326540 9.174186 10.537028 11.146000 10.465915 38 H 10.066012 10.690876 12.076940 12.869629 12.363014 39 H 8.206647 8.296585 9.602315 10.710690 10.647721 40 H 5.941467 6.218877 7.572691 8.559206 8.365126 41 H 2.149735 1.082334 2.147897 3.406119 3.874010 42 H 3.905994 3.404336 2.143640 1.083261 2.166811 43 H 3.409250 3.874848 3.382327 2.167339 1.083665 44 H 2.730736 3.967490 4.891316 4.942253 4.013719 45 H 3.456169 4.470506 5.686212 6.107825 5.410640 46 H 3.347902 3.701706 4.811576 5.525995 5.295826 47 H 4.011004 4.740109 5.669647 6.001802 5.444027 48 H 2.669804 3.186163 3.951438 4.293380 3.920734 31 32 33 34 35 31 C 0.000000 32 H 6.420338 0.000000 33 H 2.998532 4.161384 0.000000 34 H 4.436776 4.852367 4.849817 0.000000 35 H 2.793047 7.121313 4.754748 3.542485 0.000000 36 H 7.804086 8.815228 8.551913 5.323708 5.198507 37 H 9.083843 8.422954 9.244317 5.705835 6.797226 38 H 11.006090 9.157667 10.875800 7.081595 8.935152 39 H 9.477648 7.324538 9.456498 5.045205 8.092680 40 H 7.150077 6.403787 7.529906 2.801391 5.630232 41 H 3.371499 5.121310 4.040256 3.179778 4.518038 42 H 3.388414 7.836368 4.615380 6.935381 6.028902 43 H 2.133722 7.929159 3.983919 6.558318 4.530532 44 H 2.784278 5.162287 2.715655 3.613380 2.595098 45 H 4.093501 4.588086 3.807699 2.505225 3.085559 46 H 4.289614 7.281178 6.152643 2.673564 3.062404 47 H 4.445966 8.520482 6.769832 3.947398 2.518844 48 H 3.116167 7.770916 5.645848 3.764509 2.484702 36 37 38 39 40 36 H 0.000000 37 H 2.311891 0.000000 38 H 4.712901 2.467180 0.000000 39 H 6.287443 4.957617 4.297410 0.000000 40 H 4.745091 4.294988 4.958262 2.482273 0.000000 41 H 8.269311 8.880170 10.192581 7.480721 5.560959 42 H 11.072484 12.229122 13.944048 11.697972 9.585906 43 H 9.649343 11.081929 13.083567 11.593093 9.269075 44 H 5.987759 7.009957 8.970096 8.250754 6.061916 45 H 4.838282 5.460614 7.265065 6.585702 4.519905 46 H 5.800120 6.872904 8.456897 6.380546 4.032129 47 H 5.375767 6.973924 8.878936 7.548204 5.149714 48 H 6.703174 8.109591 9.929783 8.094665 5.699308 41 42 43 44 45 41 H 0.000000 42 H 4.286222 0.000000 43 H 4.957119 2.531755 0.000000 44 H 4.460037 5.938695 4.487655 0.000000 45 H 4.550753 7.162656 6.057603 1.779618 0.000000 46 H 3.533248 6.490630 6.131570 4.756362 4.370309 47 H 4.907416 6.924482 6.027462 4.929978 4.842670 48 H 3.527714 5.197683 4.630945 4.445703 4.746579 46 47 48 46 H 0.000000 47 H 1.777347 0.000000 48 H 1.775073 1.773621 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366704 0.0725040 0.0649676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.6565204449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.001255 0.002027 -0.002409 Rot= 1.000000 -0.000086 0.000002 0.000045 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3084 1521. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3608 725. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87101784 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000069917 -0.000133175 -0.000013791 2 9 -0.000004720 0.000033906 0.000038473 3 9 -0.000115473 0.000044308 0.000073493 4 8 -0.000035127 0.000118367 -0.000141948 5 7 -0.000312490 -0.000219774 -0.000067860 6 7 0.000016161 0.000316056 -0.000193142 7 7 -0.000122659 -0.000175899 0.000178425 8 7 -0.000103875 -0.000168524 0.000017720 9 7 -0.000012204 -0.000033131 -0.000034740 10 6 0.000480550 -0.000009272 0.000159524 11 6 -0.000058122 0.000105531 -0.000057505 12 6 0.000031134 0.000183972 -0.000002284 13 6 0.000175340 -0.000162183 0.000070826 14 6 0.000003073 -0.000041036 0.000021870 15 6 -0.000037974 -0.000002276 -0.000031485 16 6 -0.000065397 0.000138031 0.000007474 17 6 0.000010797 0.000072366 0.000111935 18 6 -0.000054924 -0.000017694 0.000021352 19 6 -0.000016118 0.000086702 0.000038549 20 6 -0.000041223 0.000015993 -0.000010036 21 6 0.000020621 -0.000024374 0.000086347 22 6 -0.000112084 0.000054015 -0.000028704 23 6 0.000089017 -0.000081089 -0.000003634 24 6 -0.000058333 0.000041629 -0.000067656 25 6 0.000104980 -0.000039217 -0.000009241 26 6 0.000033072 0.000009418 -0.000011018 27 6 -0.000020024 0.000000999 0.000024807 28 6 0.000176697 -0.000058907 -0.000158160 29 6 -0.000047615 0.000035974 0.000048245 30 6 0.000010726 0.000002852 -0.000003955 31 6 0.000016023 -0.000028218 -0.000054553 32 1 0.000034156 0.000012076 0.000020199 33 1 -0.000037811 -0.000035809 -0.000010510 34 1 -0.000017276 0.000024468 -0.000041248 35 1 0.000012582 -0.000047183 -0.000012725 36 1 0.000001878 -0.000008811 0.000019006 37 1 -0.000004257 -0.000000844 0.000008450 38 1 -0.000007302 -0.000003616 0.000016090 39 1 0.000022060 -0.000006742 -0.000012456 40 1 0.000008504 -0.000007085 -0.000004063 41 1 -0.000011411 0.000002840 0.000028036 42 1 0.000015703 -0.000003967 -0.000007285 43 1 -0.000011837 -0.000001145 0.000009543 44 1 -0.000050807 -0.000023534 0.000011743 45 1 -0.000013058 0.000010772 -0.000012896 46 1 0.000011788 0.000022903 0.000012351 47 1 0.000020859 0.000003871 -0.000007536 48 1 0.000006480 -0.000003543 -0.000026027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480550 RMS 0.000086356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349841 RMS 0.000062732 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= -5.54D-06 DEPred=-7.93D-06 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 4.2426D-01 7.3597D-02 Trust test= 6.98D-01 RLast= 2.45D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00266 0.00297 0.00534 0.00729 0.00961 Eigenvalues --- 0.01101 0.01105 0.01222 0.01481 0.01544 Eigenvalues --- 0.01617 0.01684 0.01711 0.01793 0.01828 Eigenvalues --- 0.02074 0.02103 0.02112 0.02152 0.02157 Eigenvalues --- 0.02186 0.02187 0.02200 0.02209 0.02212 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02252 Eigenvalues --- 0.02265 0.02268 0.02308 0.02381 0.02465 Eigenvalues --- 0.02501 0.02543 0.03231 0.04327 0.04568 Eigenvalues --- 0.04951 0.05347 0.05473 0.05578 0.05664 Eigenvalues --- 0.05875 0.06864 0.07685 0.09398 0.12630 Eigenvalues --- 0.15291 0.15933 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16047 0.16101 0.17056 Eigenvalues --- 0.18362 0.18800 0.20631 0.21964 0.22108 Eigenvalues --- 0.22396 0.22790 0.23412 0.23541 0.23624 Eigenvalues --- 0.23774 0.24161 0.24560 0.24935 0.24989 Eigenvalues --- 0.24996 0.24999 0.25000 0.25177 0.25623 Eigenvalues --- 0.26888 0.27834 0.29010 0.29273 0.30144 Eigenvalues --- 0.30789 0.32872 0.33857 0.34456 0.34525 Eigenvalues --- 0.34576 0.34664 0.34743 0.35027 0.35270 Eigenvalues --- 0.35368 0.35492 0.35530 0.35539 0.35548 Eigenvalues --- 0.35596 0.35649 0.35754 0.35990 0.36143 Eigenvalues --- 0.36560 0.39195 0.39862 0.41893 0.42530 Eigenvalues --- 0.43126 0.43283 0.44450 0.45768 0.46386 Eigenvalues --- 0.46717 0.46835 0.46894 0.47058 0.47398 Eigenvalues --- 0.47762 0.48108 0.48427 0.50052 0.52545 Eigenvalues --- 0.52746 0.53690 0.54185 0.56185 0.59866 Eigenvalues --- 0.64435 0.65338 1.29444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.06158374D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25907 -0.01777 -0.16427 -0.04951 0.01746 RFO-DIIS coefs: -0.04498 Iteration 1 RMS(Cart)= 0.00625166 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28168 0.00001 -0.00012 0.00003 -0.00009 3.28159 R2 3.24637 0.00001 0.00009 0.00000 0.00010 3.24646 R3 2.56030 0.00003 0.00012 0.00003 0.00015 2.56045 R4 2.53452 -0.00014 -0.00021 -0.00014 -0.00035 2.53417 R5 2.65155 -0.00015 -0.00016 -0.00021 -0.00037 2.65118 R6 1.83838 -0.00005 0.00000 -0.00006 -0.00006 1.83832 R7 2.54694 0.00017 -0.00017 0.00023 0.00006 2.54700 R8 2.54538 -0.00001 0.00016 -0.00005 0.00011 2.54549 R9 2.73463 0.00001 -0.00041 0.00006 -0.00036 2.73428 R10 2.49296 0.00003 0.00001 0.00004 0.00004 2.49300 R11 2.56917 -0.00003 -0.00007 -0.00003 -0.00011 2.56906 R12 2.49080 0.00016 -0.00030 0.00021 -0.00009 2.49071 R13 2.45753 0.00003 -0.00005 0.00002 -0.00003 2.45750 R14 2.60991 0.00007 -0.00013 0.00010 -0.00003 2.60987 R15 2.18730 -0.00002 -0.00006 -0.00000 -0.00006 2.18724 R16 2.04158 0.00004 -0.00005 0.00009 0.00004 2.04162 R17 2.04394 0.00002 0.00003 0.00003 0.00006 2.04399 R18 2.92938 0.00012 -0.00033 0.00036 0.00004 2.92941 R19 2.06295 0.00002 0.00013 -0.00001 0.00012 2.06307 R20 2.06296 -0.00002 0.00014 -0.00005 0.00009 2.06305 R21 2.94786 0.00023 -0.00028 0.00051 0.00023 2.94810 R22 2.87985 0.00003 -0.00002 0.00007 0.00005 2.87990 R23 2.89997 0.00001 0.00001 0.00001 0.00002 2.89998 R24 2.84675 0.00019 -0.00027 0.00039 0.00012 2.84686 R25 2.06635 -0.00003 0.00009 -0.00003 0.00006 2.06640 R26 2.06305 -0.00000 0.00001 -0.00001 -0.00000 2.06305 R27 2.06418 -0.00002 0.00007 -0.00004 0.00002 2.06420 R28 2.06417 0.00002 -0.00004 0.00005 0.00001 2.06418 R29 2.58285 -0.00005 0.00002 -0.00006 -0.00004 2.58281 R30 2.04024 0.00002 -0.00005 0.00004 -0.00001 2.04022 R31 2.78621 -0.00002 -0.00002 -0.00004 -0.00006 2.78615 R32 2.71892 -0.00004 0.00013 -0.00008 0.00005 2.71897 R33 2.64623 0.00005 -0.00018 0.00009 -0.00009 2.64614 R34 2.64496 0.00007 -0.00024 0.00013 -0.00011 2.64486 R35 2.61898 -0.00008 0.00003 -0.00011 -0.00008 2.61891 R36 2.05018 0.00001 0.00004 0.00001 0.00005 2.05023 R37 2.64446 0.00008 -0.00017 0.00014 -0.00003 2.64443 R38 2.04860 0.00002 -0.00001 0.00003 0.00003 2.04863 R39 2.64278 0.00004 -0.00013 0.00007 -0.00006 2.64273 R40 2.62119 -0.00007 0.00006 -0.00010 -0.00004 2.62115 R41 2.04870 0.00002 -0.00002 0.00005 0.00003 2.04873 R42 2.04815 0.00000 0.00001 0.00001 0.00002 2.04817 R43 2.63446 -0.00001 -0.00006 0.00000 -0.00005 2.63440 R44 2.63562 -0.00001 0.00002 -0.00002 -0.00000 2.63562 R45 2.62033 0.00006 0.00001 0.00009 0.00010 2.62042 R46 2.04531 0.00000 -0.00001 -0.00000 -0.00001 2.04530 R47 2.61869 0.00003 -0.00006 0.00006 -0.00000 2.61868 R48 2.62910 -0.00000 0.00005 -0.00001 0.00004 2.62913 R49 2.04707 0.00001 -0.00003 0.00002 -0.00001 2.04705 R50 2.61641 -0.00002 -0.00005 -0.00002 -0.00008 2.61633 R51 2.04783 0.00000 0.00001 0.00001 0.00002 2.04785 A1 1.56115 0.00013 -0.00019 0.00034 0.00016 1.56130 A2 1.87418 -0.00004 0.00060 -0.00030 0.00030 1.87448 A3 1.91434 -0.00020 0.00017 -0.00055 -0.00038 1.91396 A4 2.10511 0.00015 0.00003 0.00044 0.00047 2.10558 A5 2.26099 0.00005 -0.00017 0.00016 -0.00001 2.26098 A6 1.78784 0.00033 -0.00042 0.00102 0.00060 1.78844 A7 1.78573 0.00026 -0.00027 0.00077 0.00050 1.78623 A8 1.95567 0.00008 0.00003 0.00019 0.00022 1.95589 A9 2.00959 -0.00035 0.00045 -0.00111 -0.00066 2.00894 A10 2.12301 0.00018 -0.00023 0.00058 0.00035 2.12335 A11 2.15057 0.00017 -0.00022 0.00052 0.00031 2.15087 A12 1.92722 -0.00004 0.00007 -0.00013 -0.00006 1.92716 A13 2.14278 -0.00002 0.00011 -0.00014 -0.00003 2.14274 A14 2.21317 0.00007 -0.00017 0.00027 0.00010 2.21327 A15 1.94469 0.00002 -0.00011 0.00009 -0.00002 1.94467 A16 1.90679 0.00002 -0.00013 0.00014 0.00001 1.90680 A17 1.85611 -0.00000 0.00003 0.00006 0.00009 1.85620 A18 1.92950 -0.00004 -0.00016 -0.00015 -0.00032 1.92918 A19 1.91928 0.00001 0.00009 0.00006 0.00014 1.91942 A20 1.90577 -0.00001 0.00030 -0.00020 0.00010 1.90588 A21 1.91599 0.00004 -0.00013 0.00035 0.00022 1.91621 A22 1.93042 0.00006 -0.00010 0.00065 0.00055 1.93096 A23 1.86465 -0.00006 0.00013 -0.00041 -0.00028 1.86436 A24 1.92165 0.00001 -0.00011 0.00028 0.00017 1.92182 A25 1.90430 -0.00004 0.00001 -0.00032 -0.00031 1.90399 A26 1.92590 -0.00001 0.00021 -0.00057 -0.00037 1.92553 A27 1.93661 -0.00010 0.00005 -0.00013 -0.00009 1.93652 A28 1.92864 0.00023 -0.00047 0.00134 0.00087 1.92951 A29 1.88745 -0.00005 0.00009 -0.00061 -0.00051 1.88694 A30 1.91045 -0.00004 -0.00032 0.00019 -0.00013 1.91032 A31 1.91105 0.00004 0.00039 -0.00044 -0.00006 1.91099 A32 1.88884 -0.00007 0.00029 -0.00039 -0.00010 1.88874 A33 1.91509 -0.00005 -0.00014 -0.00019 -0.00033 1.91476 A34 1.92657 0.00001 0.00017 0.00007 0.00024 1.92680 A35 1.92797 0.00002 0.00002 0.00007 0.00009 1.92806 A36 1.90129 0.00001 -0.00002 0.00004 0.00002 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0.00024 0.00102 -0.99663 D44 1.06681 -0.00002 0.00091 0.00018 0.00109 1.06790 D45 1.05996 -0.00001 0.00140 -0.00025 0.00115 1.06111 D46 -3.10073 0.00002 0.00070 0.00082 0.00153 -3.09920 D47 -1.03627 0.00003 0.00084 0.00076 0.00160 -1.03467 D48 -0.03347 0.00003 0.00131 0.00019 0.00150 -0.03198 D49 -3.13754 0.00004 0.00189 -0.00018 0.00170 -3.13584 D50 2.03682 0.00003 0.00123 0.00021 0.00143 2.03825 D51 -1.06725 0.00003 0.00181 -0.00017 0.00164 -1.06561 D52 -2.13291 0.00000 0.00123 -0.00001 0.00122 -2.13170 D53 1.04620 0.00001 0.00181 -0.00039 0.00142 1.04763 D54 1.00931 0.00009 -0.00173 0.00097 -0.00077 1.00854 D55 3.10487 0.00009 -0.00173 0.00093 -0.00080 3.10407 D56 -1.08271 0.00010 -0.00150 0.00106 -0.00044 -1.08315 D57 -1.12381 -0.00010 -0.00096 -0.00077 -0.00172 -1.12553 D58 0.97176 -0.00010 -0.00096 -0.00080 -0.00176 0.97000 D59 3.06736 -0.00009 -0.00072 -0.00068 -0.00140 3.06596 D60 3.09144 -0.00000 -0.00134 -0.00015 -0.00149 3.08994 D61 -1.09618 -0.00001 -0.00134 -0.00019 -0.00153 -1.09771 D62 0.99941 0.00000 -0.00111 -0.00006 -0.00116 0.99825 D63 2.37069 -0.00000 -0.00141 -0.00273 -0.00414 2.36654 D64 -0.79390 -0.00005 -0.00037 -0.00532 -0.00569 -0.79959 D65 -1.77463 -0.00001 -0.00188 -0.00189 -0.00376 -1.77839 D66 1.34398 -0.00006 -0.00084 -0.00447 -0.00531 1.33866 D67 0.30708 -0.00003 -0.00143 -0.00254 -0.00396 0.30311 D68 -2.85751 -0.00007 -0.00039 -0.00513 -0.00551 -2.86302 D69 -0.01339 0.00005 -0.00037 0.00203 0.00166 -0.01173 D70 -3.13942 0.00004 -0.00033 0.00161 0.00128 -3.13814 D71 3.10266 -0.00000 -0.00005 0.00005 0.00000 3.10267 D72 -0.02336 -0.00001 -0.00001 -0.00037 -0.00038 -0.02374 D73 2.85071 0.00000 0.00034 -0.00002 0.00032 2.85103 D74 -0.29317 -0.00000 0.00035 -0.00012 0.00023 -0.29294 D75 -0.30718 0.00001 0.00030 0.00041 0.00072 -0.30647 D76 2.83212 0.00000 0.00031 0.00032 0.00063 2.83275 D77 3.12650 -0.00000 -0.00000 -0.00015 -0.00015 3.12636 D78 -0.03586 -0.00000 -0.00022 -0.00007 -0.00029 -0.03616 D79 -0.01281 -0.00000 -0.00001 -0.00005 -0.00006 -0.01287 D80 3.10801 -0.00000 -0.00023 0.00002 -0.00021 3.10780 D81 -3.12984 0.00000 0.00004 0.00010 0.00013 -3.12971 D82 0.00497 -0.00000 0.00013 0.00000 0.00013 0.00510 D83 0.00950 0.00000 0.00004 0.00000 0.00005 0.00955 D84 -3.13888 -0.00000 0.00014 -0.00009 0.00005 -3.13883 D85 0.00696 0.00000 -0.00005 0.00006 0.00002 0.00698 D86 3.13851 0.00000 -0.00010 0.00008 -0.00002 3.13849 D87 -3.11404 -0.00000 0.00017 -0.00002 0.00016 -3.11388 D88 0.01751 0.00000 0.00012 0.00000 0.00012 0.01763 D89 3.14018 -0.00000 0.00005 -0.00002 0.00003 3.14021 D90 0.00229 -0.00000 0.00007 -0.00002 0.00004 0.00233 D91 0.00856 -0.00000 0.00011 -0.00004 0.00006 0.00862 D92 -3.12934 -0.00000 0.00012 -0.00004 0.00008 -3.12926 D93 3.13975 -0.00000 -0.00002 -0.00003 -0.00004 3.13971 D94 0.00075 0.00000 -0.00012 0.00005 -0.00007 0.00068 D95 -0.00555 -0.00000 -0.00003 -0.00003 -0.00006 -0.00561 D96 3.13864 0.00000 -0.00014 0.00005 -0.00009 3.13855 D97 -0.00042 0.00000 -0.00002 0.00004 0.00001 -0.00041 D98 -3.13517 0.00000 -0.00012 0.00013 0.00001 -3.13516 D99 3.13856 -0.00000 0.00008 -0.00004 0.00004 3.13860 D100 0.00381 0.00000 -0.00001 0.00005 0.00004 0.00385 D101 -3.10680 0.00000 0.00002 -0.00008 -0.00005 -3.10686 D102 0.02466 0.00000 -0.00010 -0.00018 -0.00028 0.02437 D103 -0.00101 -0.00000 -0.00053 0.00028 -0.00025 -0.00126 D104 3.13045 -0.00000 -0.00066 0.00017 -0.00048 3.12997 D105 -0.02463 0.00002 -0.00014 0.00022 0.00008 -0.02455 D106 3.10452 -0.00001 0.00005 -0.00006 -0.00001 3.10451 D107 -3.12988 0.00003 0.00042 -0.00014 0.00028 -3.12959 D108 -0.00072 -0.00000 0.00062 -0.00043 0.00019 -0.00053 D109 -3.14144 -0.00000 0.00022 -0.00017 0.00005 -3.14138 D110 0.00209 0.00001 0.00012 0.00008 0.00020 0.00229 D111 0.01034 -0.00000 0.00035 -0.00006 0.00029 0.01062 D112 -3.12932 0.00001 0.00025 0.00019 0.00044 -3.12889 D113 -3.14103 0.00000 0.00014 -0.00007 0.00008 -3.14095 D114 -0.00119 0.00000 -0.00010 0.00014 0.00005 -0.00114 D115 -0.00137 -0.00001 0.00024 -0.00031 -0.00007 -0.00145 D116 3.13847 -0.00001 0.00000 -0.00010 -0.00010 3.13836 D117 -0.00037 -0.00000 -0.00017 0.00017 0.00000 -0.00036 D118 3.14034 -0.00000 -0.00018 0.00020 0.00002 3.14036 D119 -3.14017 -0.00000 0.00007 -0.00004 0.00003 -3.14014 D120 0.00053 -0.00000 0.00007 -0.00002 0.00005 0.00058 D121 3.13075 -0.00002 -0.00007 -0.00008 -0.00016 3.13059 D122 0.00142 0.00000 -0.00027 0.00020 -0.00007 0.00135 D123 -0.00998 -0.00002 -0.00007 -0.00011 -0.00017 -0.01015 D124 -3.13931 0.00001 -0.00026 0.00018 -0.00009 -3.13939 Item Value Threshold Converged? Maximum Force 0.000350 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.031647 0.000006 NO RMS Displacement 0.006254 0.000004 NO Predicted change in Energy=-2.523892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969283 7.913372 6.643365 2 9 0 -2.036190 10.794047 2.896556 3 9 0 2.324241 9.578073 -0.076845 4 8 0 1.105321 8.407007 4.409176 5 7 0 1.145984 11.144324 5.065980 6 7 0 2.171708 10.861382 5.893285 7 7 0 2.753410 12.490493 4.437940 8 7 0 -0.478704 7.359230 6.488973 9 7 0 3.711136 4.261094 12.064287 10 6 0 3.108564 11.693367 5.480373 11 6 0 1.513439 12.110693 4.202520 12 6 0 -0.083821 10.384647 5.129535 13 6 0 -0.048293 9.168423 4.169019 14 6 0 -1.329913 8.298944 4.356800 15 6 0 -1.299958 7.071313 3.436452 16 6 0 -1.458889 7.849379 5.788854 17 6 0 -2.200212 7.232778 8.020568 18 6 0 -0.876325 7.009588 7.764530 19 6 0 2.939418 4.730827 11.340782 20 6 0 0.108387 6.433218 8.698281 21 6 0 -0.144614 6.386416 10.074715 22 6 0 0.778174 5.826771 10.944132 23 6 0 1.977986 5.311158 10.441304 24 6 0 2.246671 5.362280 9.069840 25 6 0 1.314875 5.920941 8.207537 26 6 0 0.045391 9.669975 2.732989 27 6 0 1.159779 9.374337 1.949307 28 6 0 1.243322 9.875440 0.659049 29 6 0 0.255745 10.672350 0.102343 30 6 0 -0.860465 10.974557 0.875904 31 6 0 -0.943403 10.471760 2.163215 32 1 0 4.080405 11.731636 5.950777 33 1 0 0.850971 12.497187 3.439831 34 1 0 1.017861 8.018429 5.296696 35 1 0 -2.198588 8.916714 4.112889 36 1 0 -2.758391 7.016465 8.919047 37 1 0 -1.061093 6.807588 10.474423 38 1 0 0.582602 5.793616 12.009916 39 1 0 3.179872 4.963110 8.688847 40 1 0 1.512688 5.959084 7.142581 41 1 0 1.957639 8.764588 2.353107 42 1 0 0.365758 11.043709 -0.909304 43 1 0 -1.665943 11.593340 0.498201 44 1 0 -0.923888 11.038794 4.888192 45 1 0 -0.180514 10.042088 6.161597 46 1 0 -0.405802 6.479376 3.641258 47 1 0 -2.182496 6.449418 3.602452 48 1 0 -1.283920 7.379688 2.388688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817420 0.000000 3 F 8.715151 5.416001 0.000000 4 O 4.673080 4.225526 4.793908 0.000000 5 N 5.464670 3.867212 5.503643 2.815306 0.000000 6 N 5.973540 5.166365 6.108404 3.060019 1.347813 7 N 7.652657 5.309808 5.389774 4.403621 2.188704 8 N 2.556149 5.208569 7.475944 2.816474 4.357919 9 N 9.346311 12.639562 13.326697 9.087331 10.145696 10 C 7.251286 5.826954 5.997692 3.995073 2.079638 11 C 6.608330 4.004868 5.038307 3.731830 1.347018 12 C 4.089594 2.994253 5.792730 2.417443 1.446916 13 C 4.028614 2.865930 4.880993 1.402945 2.476898 14 C 2.839821 2.976018 5.886104 2.438193 3.837863 15 C 3.712142 3.833050 5.635772 2.918157 5.022689 16 C 1.736541 4.167702 7.190750 2.964731 4.261991 17 C 1.717955 6.242199 9.567611 5.034631 5.935217 18 C 2.540533 6.274120 8.850305 4.139819 5.335536 19 C 8.191890 11.524941 12.419196 8.057628 9.149999 20 C 3.985673 7.568095 9.581386 4.825572 6.038604 21 C 4.699417 8.633148 10.924106 6.143570 7.027856 22 C 6.074037 9.867013 11.744127 7.033512 7.935006 23 C 6.758057 10.153764 11.355964 6.836110 7.975723 24 C 6.293014 9.271269 10.071781 5.682854 7.118598 25 C 4.976990 7.948794 9.111774 4.544445 6.097674 26 C 5.240702 2.371345 3.618946 2.351200 2.971171 27 C 6.420106 3.623131 2.345799 2.643795 3.584229 28 C 7.576793 4.074982 1.341027 4.029738 4.587002 29 C 7.797290 3.615993 2.346961 4.939875 5.064877 30 C 6.861601 2.344770 3.605586 4.789638 4.648805 31 C 5.542678 1.354932 4.061286 3.674890 3.639220 32 H 8.047169 6.900730 6.637332 4.720256 3.120678 33 H 6.772617 3.395811 4.801955 4.211163 2.135798 34 H 4.209736 4.774093 5.745786 0.972797 3.137015 35 H 2.829129 2.242816 6.200585 3.356100 4.129987 36 H 2.455127 7.145775 10.645237 6.099247 6.865092 37 H 4.420515 8.617815 11.422142 6.636166 7.275281 38 H 6.775627 10.719875 12.784569 8.054458 8.784402 39 H 7.120404 9.734360 9.943206 5.871948 7.447770 40 H 4.914928 7.348479 8.116393 3.691854 5.597630 41 H 6.588281 4.512728 2.588595 2.254269 3.698865 42 H 8.829741 4.507356 2.583937 5.982088 6.026848 43 H 7.280378 2.555007 4.507055 5.755723 5.382672 44 H 4.127049 2.294282 6.110290 3.357596 2.080172 45 H 3.541295 3.830075 6.738492 2.719897 2.043256 46 H 4.200051 4.672166 5.556919 2.566896 5.118556 47 H 3.465451 4.404033 6.605784 3.910588 5.938252 48 H 4.607335 3.532944 4.891889 3.293361 5.219656 6 7 8 9 10 6 N 0.000000 7 N 2.260621 0.000000 8 N 4.432223 6.401809 0.000000 9 N 9.165965 11.260613 7.631339 0.000000 10 C 1.319240 1.359490 5.715812 9.947346 0.000000 11 C 2.202903 1.318028 5.636746 11.324904 2.086024 12 C 2.428580 3.600384 3.340232 9.999519 3.468019 13 C 3.281403 4.354079 2.973318 10.027484 4.249793 14 C 4.603067 5.852281 2.480681 10.055932 5.699527 15 C 5.696763 6.841073 3.174151 10.365709 6.706419 16 C 4.718506 6.411581 1.300451 8.887407 5.977711 17 C 6.066777 8.063322 2.307675 7.754134 7.384615 18 C 5.256271 7.367598 1.381086 6.861992 6.560069 19 C 8.237008 10.387311 6.490925 1.157436 9.102195 20 C 5.633288 7.863665 2.466418 5.387756 6.857489 21 C 6.547903 8.799519 3.730353 4.831376 7.736593 22 C 7.266382 9.520361 4.876127 3.508327 8.348672 23 C 7.178231 9.390661 5.084373 2.596250 8.162208 24 C 6.351082 8.516026 4.251629 3.510553 7.328696 25 C 5.522489 7.709621 2.870377 4.834426 6.631413 26 C 3.991008 4.265624 4.440904 11.391523 4.585332 27 C 4.334774 4.294575 5.230091 11.617552 4.652321 28 C 5.406589 4.837239 6.579111 12.949534 5.479886 29 C 6.102594 5.323662 7.232235 14.004715 6.172865 30 C 5.863530 5.295871 6.687516 13.825701 6.121357 31 C 4.875361 4.787074 5.349389 12.580474 5.377202 32 H 2.098516 2.150687 6.339800 9.660247 1.080379 33 H 3.231043 2.148380 6.120777 12.263564 3.147486 34 H 3.125646 4.873289 2.023802 8.195827 4.232014 35 H 5.104021 6.115541 3.321074 10.946431 6.143752 36 H 6.945827 8.968013 3.349586 7.703206 8.253427 37 H 6.918892 9.126059 4.065378 5.637949 8.136179 38 H 8.100660 10.339022 5.835951 3.484150 9.155461 39 H 6.604633 8.655263 4.895510 3.488361 7.456256 40 H 5.101723 7.177310 2.520566 5.651507 6.179948 41 H 4.120100 4.343056 5.001618 10.847268 4.436458 42 H 7.040590 6.032171 8.308008 15.016973 6.983768 43 H 6.661100 5.988080 7.431458 14.712211 6.901302 44 H 3.259510 3.979030 4.037311 10.904907 4.127932 45 H 2.505231 4.192087 2.719158 9.132720 3.742836 46 H 5.560321 6.837313 2.981432 9.634178 6.551246 47 H 6.608513 7.845750 3.473135 10.541647 7.682507 48 H 6.028744 6.827869 4.178651 11.326668 6.889141 11 12 13 14 15 11 C 0.000000 12 C 2.527811 0.000000 13 C 3.331228 1.550179 0.000000 14 C 4.757929 2.549514 1.560066 0.000000 15 C 5.822148 3.914550 2.549743 1.534605 0.000000 16 C 5.432310 2.958563 2.520620 1.506494 2.482829 17 C 7.222378 4.771945 4.817874 3.913736 4.674467 18 C 6.664845 4.354570 4.274799 3.671621 4.349199 19 C 10.365839 8.926659 8.947226 8.929426 9.269769 20 C 7.376975 5.327915 5.293403 4.939443 5.484291 21 C 8.366550 6.359588 6.528866 6.144693 6.772772 22 C 9.245411 7.438199 7.599463 7.344972 7.888775 23 C 9.239692 7.629301 7.637137 7.542563 7.931646 24 C 8.352814 6.795687 6.616013 6.605202 6.872731 25 C 7.375135 5.599564 5.358544 5.241944 5.560932 26 C 3.204964 2.504173 1.523979 2.531393 3.009629 27 C 3.562259 3.561055 2.535539 3.626439 3.683182 28 C 4.198274 4.691039 3.806315 4.772865 4.695250 29 C 4.523503 5.046854 4.346503 5.123257 5.148200 30 C 4.241768 4.364005 3.842700 4.415418 4.688802 31 C 3.589002 3.089583 2.554047 3.111644 3.648465 32 H 3.128802 4.453043 5.175990 6.602702 7.549089 33 H 1.081635 2.862125 3.524353 4.818956 5.836661 34 H 4.264909 2.615461 1.931535 2.544432 3.119266 35 H 4.897825 2.767786 2.165705 1.093494 2.161158 36 H 8.151400 5.732223 5.876932 4.949688 5.673525 37 H 8.607433 6.505247 6.808628 6.302517 7.046959 38 H 10.085998 8.298272 8.559615 8.276748 8.870221 39 H 8.601865 7.260403 6.966674 7.087495 7.218106 40 H 6.818084 5.117304 4.645277 4.616915 4.783662 41 H 3.848904 3.807978 2.735760 3.878093 3.827892 42 H 5.346622 6.091310 5.429319 6.175831 6.118834 43 H 4.908982 5.041161 4.687421 5.084757 5.405182 44 H 2.749487 1.091727 2.186816 2.820286 4.241448 45 H 3.314602 1.091718 2.179711 2.759884 4.183906 46 H 5.975804 4.191632 2.763570 2.162593 1.091719 47 H 6.787493 4.714069 3.502686 2.171793 1.092329 48 H 5.787712 4.240549 2.809969 2.172696 1.092319 16 17 18 19 20 16 C 0.000000 17 C 2.431112 0.000000 18 C 2.224392 1.366764 0.000000 19 C 7.739145 6.610550 5.704580 0.000000 20 C 3.595362 2.535393 1.474365 4.230329 0.000000 21 C 4.715526 3.026769 2.502139 3.722251 1.400275 22 C 5.972627 4.403959 3.774426 2.455484 2.420793 23 C 6.316642 5.197107 4.265780 1.438817 2.791514 24 C 5.539106 4.937053 3.764381 2.456788 2.420170 25 C 4.154836 3.756555 2.486517 3.724612 1.399597 26 C 3.862090 6.240285 5.765728 10.337537 6.787140 27 C 4.891323 7.261957 6.599589 10.626810 7.436683 28 C 6.141805 8.545967 7.949457 11.976777 8.818516 29 C 6.576134 8.975559 8.567760 12.992548 9.585515 30 C 5.853369 8.175699 7.948232 12.764675 9.096813 31 C 4.504205 6.810224 6.585276 11.500536 7.753913 32 H 6.766233 7.998119 7.082133 8.908722 7.169306 33 H 5.696971 7.616224 7.197244 11.273996 8.060673 34 H 2.530827 4.288674 3.270460 7.143646 3.861453 35 H 2.120193 4.255067 4.326660 9.806283 5.702254 36 H 3.490066 1.079639 2.207970 6.599543 2.933825 37 H 4.816443 2.738572 2.723685 4.589946 2.159286 38 H 6.862612 5.072488 4.650845 2.670551 3.406009 39 H 6.185354 5.877354 4.636289 2.672926 3.405191 40 H 3.773070 4.022285 2.682865 4.600984 2.148736 41 H 4.930987 7.194045 6.355696 9.900172 7.008299 42 H 7.641885 10.042411 9.646362 14.019301 10.659670 43 H 6.484684 8.711255 8.627503 13.633231 9.849691 44 H 3.357050 5.091811 4.950766 9.815880 6.065781 45 H 2.565375 3.927744 3.499943 8.047821 4.420653 46 H 2.756460 4.792273 4.183765 8.574998 5.083307 47 H 2.695154 4.487061 4.398041 9.437654 5.587118 48 H 3.436910 5.707823 5.403959 10.246610 6.530335 21 22 23 24 25 21 C 0.000000 22 C 1.385866 0.000000 23 C 2.407487 1.399372 0.000000 24 C 2.788704 2.425944 1.398471 0.000000 25 C 2.415187 2.790316 2.408582 1.387051 0.000000 26 C 8.044800 9.095606 9.063792 7.972298 6.755555 27 C 8.755077 9.676659 9.449493 8.244994 7.149507 28 C 10.136785 11.063047 10.819654 9.597745 8.521904 29 C 10.861755 11.886839 11.772961 10.610213 9.454724 30 C 10.304445 11.426024 11.472914 10.406369 9.166459 31 C 8.939794 10.081877 10.182980 9.164323 7.895796 32 H 7.964234 8.408672 8.112185 7.325287 6.819479 33 H 9.074932 10.040631 10.096029 9.195209 8.135923 34 H 5.181147 6.062536 5.892211 4.775114 3.600093 35 H 6.794452 8.066891 8.395990 7.547561 6.171322 36 H 2.926493 4.245424 5.259145 5.273491 4.277607 37 H 1.084937 2.136711 3.387684 3.873380 3.401491 38 H 2.150641 1.084086 2.154160 3.405763 3.874341 39 H 3.872807 3.405932 2.153317 1.084139 2.151119 40 H 3.395094 3.874119 3.393800 2.146912 1.083843 41 H 8.348556 9.155742 8.794630 7.534835 6.540170 42 H 11.941505 12.957255 12.817868 11.636141 10.500494 43 H 11.006186 12.179675 12.312974 11.296355 10.024732 44 H 7.010842 8.169247 8.489037 7.730552 6.497887 45 H 5.355158 6.446752 6.734739 6.020772 4.837965 46 H 6.439428 7.426955 7.299850 6.144349 4.911567 47 H 6.785803 7.940624 8.085490 7.119811 5.806695 48 H 7.833237 8.936408 8.931039 7.821303 6.537635 26 27 28 29 30 26 C 0.000000 27 C 1.394065 0.000000 28 C 2.403847 1.386668 0.000000 29 C 2.822995 2.431746 1.385748 0.000000 30 C 2.443619 2.791824 2.383486 1.391277 0.000000 31 C 1.394710 2.381904 2.720272 2.392778 1.384505 32 H 5.557512 5.486226 6.284655 7.067835 7.123180 33 H 3.023527 3.474078 3.841907 3.850085 3.438188 34 H 3.200921 3.614366 5.000709 5.882637 5.640053 35 H 2.739885 4.021087 4.969398 5.019013 4.062433 36 H 7.291751 8.336000 9.613273 10.009235 9.163011 37 H 8.327506 9.175951 10.538672 11.146770 10.465917 38 H 10.068571 10.694417 12.080563 12.872419 12.364902 39 H 8.212904 8.304282 9.610352 10.717928 10.653820 40 H 5.947115 6.225641 7.579353 8.565030 8.370070 41 H 2.149588 1.082326 2.148039 3.406162 3.873990 42 H 3.905903 3.404251 2.143526 1.083255 2.166881 43 H 3.409146 3.874840 3.382437 2.167443 1.083673 44 H 2.730947 3.968518 4.892428 4.942688 4.013303 45 H 3.456133 4.470533 5.686222 6.107545 5.410211 46 H 3.347902 3.700614 4.811074 5.526535 5.297221 47 H 4.011413 4.739076 5.668992 6.002411 5.445981 48 H 2.670398 3.184862 3.950618 4.294132 3.923125 31 32 33 34 35 31 C 0.000000 32 H 6.416507 0.000000 33 H 2.991970 4.161749 0.000000 34 H 4.436676 4.857459 4.851296 0.000000 35 H 2.791933 7.122315 4.751064 3.543143 0.000000 36 H 7.802212 8.821145 8.549130 5.327799 5.198411 37 H 9.083841 8.434727 9.247324 5.709382 6.797897 38 H 11.007780 9.176485 10.883760 7.085659 8.935983 39 H 9.483169 7.356693 9.473028 5.051332 8.093096 40 H 7.154769 6.429303 7.542879 2.809457 5.630291 41 H 3.371430 5.123742 4.042026 3.178781 4.515994 42 H 3.388422 7.831510 4.611183 6.934839 6.026808 43 H 2.133607 7.922766 3.975548 6.558075 4.529240 44 H 2.783417 5.162564 2.715656 3.613845 2.594066 45 H 4.093125 4.588513 3.807819 2.505864 3.088089 46 H 4.291008 7.283280 6.150944 2.671325 3.062210 47 H 4.448144 8.522933 6.767857 3.946460 2.519594 48 H 3.118926 7.771995 5.643710 3.763335 2.484338 36 37 38 39 40 36 H 0.000000 37 H 2.311632 0.000000 38 H 4.712861 2.467309 0.000000 39 H 6.287466 4.957436 4.297098 0.000000 40 H 4.745103 4.294819 4.958163 2.482419 0.000000 41 H 8.270940 8.882475 10.196634 7.489105 5.568474 42 H 11.071382 12.229876 13.946926 11.705444 9.591753 43 H 9.646341 11.081257 13.084813 11.598645 9.273421 44 H 5.982669 7.009129 8.972199 8.258315 6.068165 45 H 4.837704 5.462405 7.268747 6.593573 4.527713 46 H 5.803292 6.872356 8.454682 6.374502 4.026236 47 H 5.377675 6.972074 8.874756 7.538933 5.140752 48 H 6.704594 8.109010 9.928119 8.090567 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.286234 0.000000 43 H 4.957102 2.531990 0.000000 44 H 4.461151 5.939207 4.486668 0.000000 45 H 4.550637 7.162353 6.056974 1.779772 0.000000 46 H 3.530918 6.491229 6.133465 4.755161 4.369872 47 H 4.905262 6.925103 6.030186 4.929462 4.844010 48 H 3.525184 5.198389 4.634086 4.445920 4.747706 46 47 48 46 H 0.000000 47 H 1.777370 0.000000 48 H 1.774988 1.773714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368002 0.0723872 0.0649286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2248446499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.006651 0.002117 -0.002352 Rot= 1.000000 -0.000069 -0.000058 0.000157 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1631 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87101968 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000039590 0.000071838 0.000084677 2 9 0.000016827 0.000007675 -0.000017704 3 9 0.000001406 0.000005841 0.000008658 4 8 -0.000008135 -0.000021028 0.000089393 5 7 -0.000002918 0.000020179 -0.000000615 6 7 0.000025026 0.000050115 -0.000081732 7 7 -0.000011972 -0.000034919 0.000019506 8 7 0.000119694 0.000017537 -0.000071497 9 7 0.000040064 0.000037932 0.000079007 10 6 0.000125699 0.000009135 0.000125504 11 6 -0.000029059 0.000039616 -0.000074357 12 6 -0.000072740 0.000082280 0.000029681 13 6 0.000039591 -0.000064812 0.000028081 14 6 -0.000082184 -0.000049016 -0.000006754 15 6 0.000020440 0.000005613 -0.000036838 16 6 -0.000016248 -0.000035509 -0.000013746 17 6 -0.000056494 -0.000063595 0.000008847 18 6 -0.000034566 0.000074032 -0.000023842 19 6 -0.000077963 -0.000067097 -0.000173309 20 6 -0.000050229 0.000025081 -0.000009582 21 6 -0.000036770 0.000005687 0.000114838 22 6 -0.000088483 0.000043177 0.000048932 23 6 0.000041712 0.000030642 0.000058104 24 6 0.000053199 -0.000003598 -0.000079861 25 6 0.000113271 -0.000051607 -0.000035585 26 6 0.000006801 0.000010602 -0.000009241 27 6 -0.000014462 0.000009896 -0.000004320 28 6 0.000056856 -0.000023224 -0.000043475 29 6 -0.000057397 0.000036595 0.000046704 30 6 0.000000237 0.000018177 -0.000026672 31 6 -0.000021544 -0.000054798 -0.000026664 32 1 0.000005864 0.000000010 0.000010882 33 1 -0.000018877 -0.000008420 0.000021642 34 1 -0.000032690 0.000016086 -0.000056446 35 1 0.000020495 -0.000057555 0.000006112 36 1 -0.000016347 -0.000018971 0.000011877 37 1 0.000007948 -0.000019687 0.000011592 38 1 -0.000028006 0.000008996 0.000006052 39 1 0.000013323 -0.000000599 -0.000027310 40 1 0.000014812 -0.000009779 0.000004752 41 1 -0.000004001 -0.000008098 0.000000292 42 1 0.000002317 0.000004353 -0.000012155 43 1 0.000002079 0.000001271 -0.000002784 44 1 -0.000006074 -0.000048881 0.000059603 45 1 -0.000025933 -0.000013987 -0.000025669 46 1 -0.000000390 -0.000006874 0.000010424 47 1 0.000026470 0.000027745 -0.000003659 48 1 -0.000000239 0.000001941 -0.000021345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173309 RMS 0.000045191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130939 RMS 0.000035394 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= -1.84D-06 DEPred=-2.52D-06 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 4.2426D-01 4.9067D-02 Trust test= 7.30D-01 RLast= 1.64D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00267 0.00280 0.00381 0.00725 0.00961 Eigenvalues --- 0.01094 0.01106 0.01243 0.01492 0.01560 Eigenvalues --- 0.01638 0.01693 0.01745 0.01793 0.01903 Eigenvalues --- 0.02095 0.02104 0.02151 0.02157 0.02186 Eigenvalues --- 0.02186 0.02200 0.02206 0.02209 0.02214 Eigenvalues --- 0.02217 0.02233 0.02242 0.02249 0.02256 Eigenvalues --- 0.02266 0.02270 0.02366 0.02447 0.02461 Eigenvalues --- 0.02531 0.02801 0.03232 0.04430 0.04702 Eigenvalues --- 0.04999 0.05464 0.05480 0.05616 0.05687 Eigenvalues --- 0.05868 0.06995 0.07949 0.09377 0.12663 Eigenvalues --- 0.15563 0.15962 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16015 0.16080 0.16300 0.17717 Eigenvalues --- 0.18655 0.19169 0.20880 0.21913 0.22054 Eigenvalues --- 0.22355 0.22834 0.23379 0.23541 0.23719 Eigenvalues --- 0.23992 0.24533 0.24639 0.24909 0.24992 Eigenvalues --- 0.24997 0.24999 0.25158 0.25245 0.25645 Eigenvalues --- 0.26972 0.28303 0.29009 0.29279 0.30216 Eigenvalues --- 0.30774 0.32246 0.33258 0.34505 0.34535 Eigenvalues --- 0.34585 0.34664 0.34857 0.35002 0.35252 Eigenvalues --- 0.35379 0.35492 0.35499 0.35532 0.35549 Eigenvalues --- 0.35608 0.35710 0.35789 0.36041 0.36159 Eigenvalues --- 0.37871 0.39244 0.40157 0.41909 0.42534 Eigenvalues --- 0.43130 0.43269 0.44208 0.45767 0.46638 Eigenvalues --- 0.46717 0.46869 0.46987 0.47085 0.47564 Eigenvalues --- 0.47802 0.48101 0.49572 0.50011 0.52499 Eigenvalues --- 0.52669 0.53760 0.54318 0.56300 0.59866 Eigenvalues --- 0.64355 0.65054 1.29703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.96764137D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17476 0.05243 -0.06765 -0.06479 -0.03875 RFO-DIIS coefs: -0.04934 -0.00666 Iteration 1 RMS(Cart)= 0.00240089 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28159 0.00004 -0.00018 0.00014 -0.00005 3.28154 R2 3.24646 -0.00003 0.00009 -0.00011 -0.00001 3.24645 R3 2.56045 -0.00002 0.00011 -0.00007 0.00004 2.56050 R4 2.53417 -0.00000 -0.00016 0.00005 -0.00012 2.53406 R5 2.65118 -0.00003 -0.00015 -0.00000 -0.00015 2.65103 R6 1.83832 -0.00005 0.00003 -0.00008 -0.00004 1.83828 R7 2.54700 0.00006 -0.00017 0.00020 0.00003 2.54702 R8 2.54549 0.00002 0.00014 -0.00007 0.00007 2.54557 R9 2.73428 0.00013 -0.00032 0.00036 0.00004 2.73432 R10 2.49300 -0.00001 0.00001 -0.00000 0.00001 2.49301 R11 2.56906 0.00004 -0.00007 0.00007 -0.00001 2.56906 R12 2.49071 0.00008 -0.00024 0.00026 0.00001 2.49073 R13 2.45750 0.00000 -0.00001 0.00002 0.00001 2.45751 R14 2.60987 0.00004 -0.00011 0.00012 0.00002 2.60989 R15 2.18724 0.00006 -0.00005 0.00005 -0.00000 2.18724 R16 2.04162 0.00001 -0.00004 0.00006 0.00002 2.04164 R17 2.04399 -0.00001 0.00002 -0.00002 0.00001 2.04400 R18 2.92941 0.00011 -0.00024 0.00040 0.00016 2.92958 R19 2.06307 -0.00004 0.00012 -0.00012 0.00000 2.06307 R20 2.06305 -0.00002 0.00010 -0.00008 0.00002 2.06306 R21 2.94810 -0.00000 -0.00011 0.00017 0.00006 2.94816 R22 2.87990 0.00008 -0.00009 0.00023 0.00014 2.88004 R23 2.89998 0.00000 0.00001 0.00000 0.00001 2.90000 R24 2.84686 -0.00001 -0.00014 0.00013 -0.00001 2.84685 R25 2.06640 -0.00005 0.00009 -0.00013 -0.00005 2.06636 R26 2.06305 0.00000 0.00001 0.00000 0.00001 2.06306 R27 2.06420 -0.00004 0.00006 -0.00010 -0.00004 2.06416 R28 2.06418 0.00002 -0.00003 0.00006 0.00003 2.06421 R29 2.58281 0.00003 0.00000 0.00001 0.00002 2.58283 R30 2.04022 0.00002 -0.00005 0.00007 0.00002 2.04024 R31 2.78615 -0.00000 -0.00001 -0.00001 -0.00003 2.78612 R32 2.71897 -0.00007 0.00012 -0.00018 -0.00006 2.71891 R33 2.64614 0.00010 -0.00016 0.00022 0.00007 2.64620 R34 2.64486 0.00013 -0.00021 0.00029 0.00008 2.64494 R35 2.61891 -0.00005 0.00003 -0.00010 -0.00007 2.61883 R36 2.05023 -0.00001 0.00003 -0.00003 0.00001 2.05024 R37 2.64443 0.00012 -0.00015 0.00026 0.00010 2.64453 R38 2.04863 0.00001 -0.00001 0.00003 0.00002 2.04865 R39 2.64273 0.00007 -0.00012 0.00016 0.00004 2.64277 R40 2.62115 -0.00006 0.00006 -0.00012 -0.00006 2.62108 R41 2.04873 0.00002 -0.00002 0.00005 0.00003 2.04876 R42 2.04817 -0.00000 0.00001 -0.00001 0.00000 2.04817 R43 2.63440 0.00002 -0.00007 0.00006 -0.00001 2.63439 R44 2.63562 0.00002 0.00001 0.00002 0.00003 2.63565 R45 2.62042 0.00003 0.00001 0.00006 0.00007 2.62049 R46 2.04530 0.00000 -0.00001 0.00000 -0.00000 2.04530 R47 2.61868 0.00004 -0.00006 0.00008 0.00003 2.61871 R48 2.62913 -0.00003 0.00006 -0.00007 -0.00001 2.62912 R49 2.04705 0.00001 -0.00003 0.00004 0.00001 2.04706 R50 2.61633 0.00001 -0.00005 0.00003 -0.00002 2.61631 R51 2.04785 -0.00000 0.00001 -0.00000 0.00001 2.04785 A1 1.56130 0.00002 -0.00010 0.00018 0.00008 1.56139 A2 1.87448 -0.00006 0.00040 -0.00045 -0.00005 1.87443 A3 1.91396 -0.00005 0.00014 -0.00032 -0.00017 1.91378 A4 2.10558 -0.00001 0.00013 0.00008 0.00020 2.10579 A5 2.26098 0.00006 -0.00021 0.00024 0.00003 2.26101 A6 1.78844 0.00011 -0.00036 0.00068 0.00032 1.78877 A7 1.78623 0.00007 -0.00025 0.00051 0.00026 1.78649 A8 1.95589 -0.00006 0.00010 -0.00014 -0.00004 1.95585 A9 2.00894 -0.00010 0.00040 -0.00075 -0.00035 2.00859 A10 2.12335 0.00005 -0.00021 0.00037 0.00015 2.12351 A11 2.15087 0.00006 -0.00019 0.00038 0.00019 2.15107 A12 1.92716 -0.00003 0.00007 -0.00013 -0.00006 1.92710 A13 2.14274 -0.00001 0.00011 -0.00014 -0.00003 2.14272 A14 2.21327 0.00004 -0.00018 0.00026 0.00009 2.21335 A15 1.94467 0.00004 0.00003 0.00020 0.00023 1.94490 A16 1.90680 0.00001 -0.00016 0.00040 0.00024 1.90704 A17 1.85620 -0.00000 -0.00004 -0.00001 -0.00005 1.85615 A18 1.92918 0.00000 -0.00011 0.00014 0.00003 1.92922 A19 1.91942 -0.00004 0.00001 -0.00032 -0.00031 1.91911 A20 1.90588 -0.00001 0.00028 -0.00042 -0.00015 1.90573 A21 1.91621 -0.00001 -0.00012 0.00001 -0.00011 1.91610 A22 1.93096 -0.00003 0.00023 -0.00023 0.00000 1.93096 A23 1.86436 0.00002 -0.00005 0.00010 0.00004 1.86441 A24 1.92182 -0.00001 0.00002 -0.00005 -0.00004 1.92178 A25 1.90399 0.00004 0.00004 0.00020 0.00024 1.90423 A26 1.92553 -0.00001 -0.00012 -0.00001 -0.00013 1.92540 A27 1.93652 -0.00001 0.00005 -0.00013 -0.00008 1.93644 A28 1.92951 -0.00012 0.00005 -0.00022 -0.00016 1.92935 A29 1.88694 0.00005 -0.00016 0.00013 -0.00003 1.88690 A30 1.91032 0.00010 -0.00030 0.00046 0.00016 1.91048 A31 1.91099 -0.00003 0.00019 -0.00017 0.00002 1.91102 A32 1.88874 0.00001 0.00017 -0.00008 0.00009 1.88883 A33 1.91476 -0.00000 -0.00012 0.00001 -0.00010 1.91466 A34 1.92680 -0.00002 0.00017 -0.00016 0.00002 1.92682 A35 1.92806 0.00001 0.00001 0.00007 0.00008 1.92814 A36 1.90131 0.00000 -0.00003 0.00000 -0.00002 1.90129 A37 1.89757 0.00000 -0.00013 0.00012 -0.00001 1.89756 A38 1.89480 0.00000 0.00009 -0.00005 0.00004 1.89484 A39 1.98727 0.00002 0.00005 -0.00008 -0.00002 1.98725 A40 2.13085 0.00007 0.00027 0.00008 0.00035 2.13119 A41 2.16483 -0.00009 -0.00032 0.00002 -0.00030 2.16453 A42 1.92638 -0.00004 0.00012 -0.00023 -0.00011 1.92627 A43 2.11188 0.00002 -0.00007 0.00012 0.00005 2.11193 A44 2.24461 0.00002 -0.00005 0.00013 0.00008 2.24468 A45 1.99385 0.00007 -0.00018 0.00027 0.00009 1.99394 A46 2.08474 -0.00004 0.00006 -0.00013 -0.00007 2.08467 A47 2.20450 -0.00003 0.00012 -0.00014 -0.00003 2.20447 A48 2.11173 -0.00001 0.00007 -0.00007 0.00000 2.11173 A49 2.09066 -0.00003 0.00006 -0.00011 -0.00005 2.09060 A50 2.08080 0.00004 -0.00013 0.00018 0.00005 2.08085 A51 2.10581 -0.00003 0.00008 -0.00013 -0.00004 2.10577 A52 2.09647 0.00003 -0.00013 0.00019 0.00006 2.09652 A53 2.08072 -0.00000 0.00005 -0.00006 -0.00001 2.08071 A54 2.08780 -0.00003 0.00012 -0.00013 -0.00000 2.08779 A55 2.10480 -0.00002 0.00011 -0.00013 -0.00002 2.10478 A56 2.09055 0.00004 -0.00024 0.00026 0.00002 2.09057 A57 2.09082 -0.00001 0.00012 -0.00009 0.00003 2.09085 A58 2.09375 -0.00006 0.00016 -0.00022 -0.00006 2.09369 A59 2.09861 0.00007 -0.00028 0.00031 0.00003 2.09864 A60 2.08901 -0.00004 0.00020 -0.00021 -0.00002 2.08900 A61 2.09042 0.00004 -0.00024 0.00027 0.00003 2.09045 A62 2.10375 -0.00000 0.00004 -0.00005 -0.00001 2.10374 A63 2.10428 -0.00001 0.00000 -0.00002 -0.00002 2.10425 A64 2.08170 0.00002 -0.00012 0.00015 0.00003 2.08174 A65 2.09718 -0.00001 0.00012 -0.00013 -0.00001 2.09718 A66 2.10489 0.00002 -0.00014 0.00013 -0.00001 2.10488 A67 2.13006 0.00002 0.00005 -0.00000 0.00005 2.13011 A68 2.04765 -0.00003 0.00008 -0.00011 -0.00003 2.04762 A69 2.08817 0.00002 -0.00002 0.00007 0.00004 2.08821 A70 2.09326 -0.00001 -0.00005 -0.00004 -0.00009 2.09317 A71 2.10171 -0.00001 0.00008 -0.00003 0.00005 2.10176 A72 2.07035 0.00000 0.00005 0.00000 0.00005 2.07039 A73 2.07316 0.00002 -0.00004 0.00006 0.00002 2.07319 A74 2.13967 -0.00002 -0.00001 -0.00006 -0.00007 2.13960 A75 2.06385 0.00001 0.00000 0.00004 0.00004 2.06389 A76 2.09434 -0.00001 -0.00005 -0.00001 -0.00006 2.09427 A77 2.12500 -0.00001 0.00005 -0.00003 0.00002 2.12502 A78 2.07848 -0.00001 0.00003 -0.00004 -0.00001 2.07847 A79 2.12536 -0.00000 0.00006 -0.00002 0.00004 2.12540 A80 2.07935 0.00001 -0.00009 0.00006 -0.00003 2.07932 A81 2.07994 0.00000 0.00007 -0.00005 0.00002 2.07996 A82 2.05463 -0.00003 0.00001 -0.00006 -0.00005 2.05457 A83 2.14856 0.00003 -0.00008 0.00010 0.00003 2.14858 A84 3.14124 -0.00010 0.00016 -0.00313 -0.00297 3.13827 A85 3.14517 -0.00010 0.00016 -0.00307 -0.00290 3.14226 D1 0.00000 -0.00004 -0.00007 -0.00080 -0.00087 -0.00087 D2 3.11936 -0.00001 -0.00010 0.00027 0.00016 3.11952 D3 0.00656 0.00005 0.00002 0.00086 0.00088 0.00744 D4 -3.11024 0.00002 0.00008 0.00038 0.00046 -3.10978 D5 1.16406 -0.00001 0.00204 -0.00009 0.00195 1.16600 D6 -0.96065 0.00002 0.00195 0.00012 0.00206 -0.95858 D7 -3.05688 0.00003 0.00200 0.00020 0.00220 -3.05468 D8 0.00792 0.00001 -0.00005 0.00009 0.00004 0.00796 D9 3.07832 0.00002 0.00070 0.00011 0.00081 3.07913 D10 -0.01007 -0.00000 0.00007 -0.00001 0.00006 -0.01001 D11 3.13663 0.00000 -0.00050 0.00037 -0.00013 3.13651 D12 -3.07221 -0.00001 -0.00079 -0.00002 -0.00082 -3.07303 D13 0.07450 0.00000 -0.00136 0.00036 -0.00100 0.07350 D14 -1.58583 0.00002 -0.00041 0.00024 -0.00017 -1.58600 D15 2.56070 -0.00002 -0.00019 -0.00034 -0.00053 2.56018 D16 0.50573 -0.00001 -0.00040 -0.00004 -0.00045 0.50528 D17 1.46878 0.00003 0.00053 0.00024 0.00077 1.46955 D18 -0.66787 -0.00001 0.00075 -0.00034 0.00042 -0.66745 D19 -2.72285 -0.00000 0.00054 -0.00004 0.00050 -2.72235 D20 -0.00352 -0.00002 0.00002 -0.00014 -0.00012 -0.00364 D21 3.13119 -0.00000 0.00005 -0.00002 0.00003 3.13121 D22 -0.00225 0.00001 0.00002 0.00013 0.00015 -0.00210 D23 -3.13683 -0.00000 -0.00001 0.00001 0.00000 -3.13683 D24 0.00726 -0.00000 -0.00005 -0.00006 -0.00012 0.00714 D25 -3.13970 -0.00001 0.00054 -0.00046 0.00007 -3.13963 D26 -0.00657 0.00003 0.00011 0.00051 0.00061 -0.00596 D27 -3.12543 -0.00001 0.00013 -0.00059 -0.00046 -3.12589 D28 0.01196 0.00001 -0.00010 0.00019 0.00009 0.01205 D29 3.13950 -0.00001 -0.00007 -0.00021 -0.00027 3.13922 D30 0.92082 0.00001 -0.00100 0.00037 -0.00064 0.92018 D31 3.05098 -0.00004 -0.00078 0.00005 -0.00073 3.05024 D32 -1.11671 -0.00003 -0.00090 0.00013 -0.00077 -1.11748 D33 3.04453 0.00006 -0.00126 0.00111 -0.00016 3.04437 D34 -1.10850 0.00001 -0.00104 0.00079 -0.00025 -1.10875 D35 1.00700 0.00002 -0.00116 0.00087 -0.00029 1.00672 D36 -1.13294 0.00001 -0.00098 0.00046 -0.00052 -1.13346 D37 0.99722 -0.00003 -0.00076 0.00014 -0.00061 0.99661 D38 3.11272 -0.00003 -0.00087 0.00023 -0.00065 3.11207 D39 -0.99810 -0.00004 0.00017 -0.00016 0.00001 -0.99809 D40 1.12477 0.00001 -0.00014 0.00019 0.00005 1.12482 D41 -3.09389 -0.00002 0.00000 0.00005 0.00005 -3.09383 D42 -3.11950 0.00000 0.00015 0.00002 0.00018 -3.11932 D43 -0.99663 0.00005 -0.00015 0.00037 0.00022 -0.99641 D44 1.06790 0.00002 -0.00001 0.00023 0.00022 1.06812 D45 1.06111 -0.00003 0.00017 -0.00019 -0.00001 1.06110 D46 -3.09920 0.00001 -0.00014 0.00016 0.00003 -3.09918 D47 -1.03467 -0.00002 0.00001 0.00002 0.00003 -1.03464 D48 -0.03198 -0.00001 0.00021 0.00015 0.00037 -0.03161 D49 -3.13584 -0.00002 0.00049 -0.00035 0.00014 -3.13569 D50 2.03825 0.00000 0.00007 0.00032 0.00039 2.03865 D51 -1.06561 -0.00001 0.00034 -0.00018 0.00017 -1.06544 D52 -2.13170 0.00001 0.00004 0.00038 0.00042 -2.13128 D53 1.04763 0.00000 0.00031 -0.00012 0.00019 1.04782 D54 1.00854 -0.00003 -0.00121 0.00111 -0.00010 1.00844 D55 3.10407 -0.00004 -0.00121 0.00102 -0.00019 3.10388 D56 -1.08315 -0.00004 -0.00099 0.00091 -0.00007 -1.08323 D57 -1.12553 0.00005 -0.00111 0.00116 0.00004 -1.12549 D58 0.97000 0.00005 -0.00111 0.00107 -0.00004 0.96996 D59 3.06596 0.00004 -0.00088 0.00096 0.00007 3.06604 D60 3.08994 0.00000 -0.00126 0.00108 -0.00018 3.08976 D61 -1.09771 -0.00000 -0.00126 0.00099 -0.00026 -1.09798 D62 0.99825 -0.00001 -0.00103 0.00088 -0.00015 0.99810 D63 2.36654 -0.00003 -0.00206 -0.00160 -0.00366 2.36288 D64 -0.79959 0.00001 -0.00209 -0.00042 -0.00251 -0.80210 D65 -1.77839 -0.00004 -0.00216 -0.00159 -0.00376 -1.78214 D66 1.33866 -0.00001 -0.00219 -0.00041 -0.00260 1.33606 D67 0.30311 -0.00002 -0.00200 -0.00158 -0.00358 0.29953 D68 -2.86302 0.00002 -0.00203 -0.00040 -0.00243 -2.86545 D69 -0.01173 -0.00004 0.00004 -0.00078 -0.00074 -0.01247 D70 -3.13814 -0.00003 0.00001 -0.00036 -0.00035 -3.13849 D71 3.10267 -0.00001 -0.00003 -0.00026 -0.00029 3.10238 D72 -0.02374 0.00001 -0.00006 0.00017 0.00010 -0.02364 D73 2.85103 0.00001 0.00040 0.00036 0.00076 2.85179 D74 -0.29294 0.00001 0.00040 0.00029 0.00069 -0.29225 D75 -0.30647 -0.00000 0.00043 -0.00008 0.00035 -0.30612 D76 2.83275 -0.00000 0.00042 -0.00015 0.00028 2.83303 D77 3.12636 -0.00000 0.00000 -0.00007 -0.00007 3.12629 D78 -0.03616 0.00000 -0.00019 0.00018 -0.00001 -0.03617 D79 -0.01287 0.00000 0.00001 -0.00001 0.00000 -0.01287 D80 3.10780 0.00001 -0.00018 0.00024 0.00006 3.10786 D81 -3.12971 0.00000 0.00003 0.00003 0.00005 -3.12966 D82 0.00510 -0.00000 0.00009 -0.00007 0.00002 0.00512 D83 0.00955 -0.00000 0.00002 -0.00004 -0.00002 0.00953 D84 -3.13883 -0.00000 0.00009 -0.00013 -0.00005 -3.13887 D85 0.00698 -0.00000 -0.00004 0.00001 -0.00003 0.00695 D86 3.13849 0.00000 -0.00009 0.00017 0.00008 3.13856 D87 -3.11388 -0.00001 0.00015 -0.00024 -0.00009 -3.11397 D88 0.01763 -0.00000 0.00010 -0.00008 0.00002 0.01764 D89 3.14021 0.00001 0.00002 0.00019 0.00021 3.14042 D90 0.00233 0.00000 0.00004 0.00003 0.00007 0.00240 D91 0.00862 0.00000 0.00007 0.00004 0.00011 0.00873 D92 -3.12926 -0.00000 0.00009 -0.00013 -0.00003 -3.12929 D93 3.13971 -0.00001 0.00001 -0.00024 -0.00023 3.13948 D94 0.00068 -0.00000 -0.00009 -0.00005 -0.00014 0.00054 D95 -0.00561 -0.00000 -0.00001 -0.00007 -0.00008 -0.00569 D96 3.13855 0.00000 -0.00011 0.00012 0.00001 3.13856 D97 -0.00041 0.00000 -0.00002 0.00008 0.00006 -0.00035 D98 -3.13516 0.00000 -0.00008 0.00017 0.00009 -3.13507 D99 3.13860 -0.00000 0.00008 -0.00011 -0.00003 3.13857 D100 0.00385 -0.00000 0.00001 -0.00002 -0.00000 0.00385 D101 -3.10686 0.00000 -0.00004 0.00003 -0.00001 -3.10687 D102 0.02437 0.00000 -0.00022 0.00012 -0.00010 0.02428 D103 -0.00126 0.00001 -0.00031 0.00051 0.00021 -0.00105 D104 3.12997 0.00001 -0.00049 0.00060 0.00012 3.13009 D105 -0.02455 0.00001 -0.00012 0.00045 0.00033 -0.02422 D106 3.10451 -0.00001 0.00013 -0.00021 -0.00008 3.10444 D107 -3.12959 0.00000 0.00015 -0.00004 0.00012 -3.12948 D108 -0.00053 -0.00002 0.00040 -0.00070 -0.00030 -0.00082 D109 -3.14138 -0.00000 0.00013 -0.00022 -0.00009 -3.14147 D110 0.00229 -0.00000 0.00004 -0.00001 0.00003 0.00232 D111 0.01062 -0.00000 0.00031 -0.00031 0.00000 0.01062 D112 -3.12889 -0.00000 0.00022 -0.00010 0.00012 -3.12877 D113 -3.14095 -0.00000 0.00006 -0.00013 -0.00007 -3.14102 D114 -0.00114 0.00000 -0.00007 0.00012 0.00004 -0.00110 D115 -0.00145 -0.00001 0.00016 -0.00035 -0.00019 -0.00164 D116 3.13836 -0.00000 0.00002 -0.00010 -0.00008 3.13829 D117 -0.00036 0.00000 -0.00007 0.00018 0.00011 -0.00026 D118 3.14036 0.00000 -0.00006 0.00013 0.00007 3.14043 D119 -3.14014 -0.00000 0.00006 -0.00007 -0.00001 -3.14015 D120 0.00058 -0.00000 0.00008 -0.00013 -0.00005 0.00054 D121 3.13059 -0.00001 0.00003 -0.00030 -0.00027 3.13033 D122 0.00135 0.00001 -0.00021 0.00035 0.00014 0.00149 D123 -0.01015 -0.00001 0.00002 -0.00025 -0.00023 -0.01038 D124 -3.13939 0.00001 -0.00022 0.00040 0.00018 -3.13922 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.010495 0.000006 NO RMS Displacement 0.002401 0.000004 NO Predicted change in Energy=-9.568091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967653 7.918693 6.645454 2 9 0 -2.036562 10.793231 2.894924 3 9 0 2.324682 9.576486 -0.076951 4 8 0 1.105663 8.408546 4.409969 5 7 0 1.144793 11.145860 5.066299 6 7 0 2.169896 10.863902 5.894730 7 7 0 2.751875 12.493367 4.440275 8 7 0 -0.478523 7.358880 6.488790 9 7 0 3.709455 4.258322 12.064473 10 6 0 3.106652 11.696678 5.483166 11 6 0 1.512479 12.112621 4.203317 12 6 0 -0.084832 10.385772 5.128941 13 6 0 -0.048278 9.169046 4.168957 14 6 0 -1.329445 8.298866 4.356850 15 6 0 -1.298298 7.070697 3.437250 16 6 0 -1.458462 7.850298 5.789209 17 6 0 -2.198873 7.236788 8.022165 18 6 0 -0.875627 7.011036 7.765010 19 6 0 2.938926 4.726328 11.338585 20 6 0 0.108840 6.433267 8.698133 21 6 0 -0.143196 6.387183 10.074804 22 6 0 0.779308 5.826151 10.943564 23 6 0 1.977871 5.308353 10.439851 24 6 0 2.245604 5.358786 9.068151 25 6 0 1.314094 5.918833 8.206493 26 6 0 0.045434 9.669654 2.732522 27 6 0 1.159988 9.373769 1.949182 28 6 0 1.243599 9.873973 0.658543 29 6 0 0.255859 10.670260 0.101199 30 6 0 -0.860617 10.972558 0.874329 31 6 0 -0.943617 10.470573 2.161939 32 1 0 4.077906 11.735742 5.954741 33 1 0 0.850621 12.498499 3.439782 34 1 0 1.017248 8.018960 5.296927 35 1 0 -2.198377 8.915938 4.112202 36 1 0 -2.756682 7.022018 8.921258 37 1 0 -1.058661 6.809938 10.475174 38 1 0 0.584480 5.793480 12.009512 39 1 0 3.177821 4.957920 8.686479 40 1 0 1.511119 5.956386 7.141370 41 1 0 1.957955 8.764583 2.353617 42 1 0 0.365959 11.040979 -0.910679 43 1 0 -1.666255 11.590820 0.496102 44 1 0 -0.925087 11.039430 4.886927 45 1 0 -0.182218 10.043342 6.160989 46 1 0 -0.403731 6.479619 3.642767 47 1 0 -2.180360 6.448203 3.603403 48 1 0 -1.282135 7.378370 2.389268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816262 0.000000 3 F 8.714804 5.415991 0.000000 4 O 4.672178 4.225596 4.794011 0.000000 5 N 5.460819 3.867846 5.505278 2.815170 0.000000 6 N 5.969276 5.167022 6.110840 3.060372 1.347826 7 N 7.648755 5.311092 5.394073 4.404168 2.188697 8 N 2.556111 5.209426 7.475606 2.816547 4.358882 9 N 9.346006 12.641296 13.327214 9.088207 10.148404 10 C 7.247155 5.828196 6.001799 3.995938 2.079921 11 C 6.604895 4.006042 5.041066 3.732074 1.347055 12 C 4.086190 2.994345 5.793272 2.417357 1.446940 13 C 4.027303 2.866080 4.881053 1.402863 2.477182 14 C 2.840065 2.976424 5.885876 2.438155 3.838039 15 C 3.714622 3.833590 5.635119 2.918056 5.022892 16 C 1.736516 4.167966 7.190531 2.964571 4.261486 17 C 1.717949 6.242053 9.567257 5.033977 5.932797 18 C 2.540436 6.274592 8.849851 4.139425 5.334970 19 C 8.191724 11.526414 12.418366 8.057624 9.152644 20 C 3.985572 7.568968 9.580808 4.825322 6.039201 21 C 4.699310 8.634163 10.923378 6.142956 7.027734 22 C 6.073895 9.868213 11.743294 7.033003 7.935687 23 C 6.757923 10.155072 11.355191 6.836038 7.977817 24 C 6.292903 9.272479 10.071154 5.683235 7.121575 25 C 4.976910 7.949806 9.111265 4.544855 6.100106 26 C 5.239809 2.371394 3.618949 2.351235 2.972252 27 C 6.419473 3.623152 2.345809 2.643876 3.585660 28 C 7.576336 4.075033 1.340966 4.029851 4.588656 29 C 7.796757 3.615967 2.346935 4.939941 5.066420 30 C 6.860873 2.344741 3.605562 4.789694 4.650195 31 C 5.541726 1.354956 4.061255 3.674934 3.640436 32 H 8.042813 6.901994 6.642100 4.721311 3.120968 33 H 6.769798 3.397151 4.804001 4.211178 2.135820 34 H 4.208089 4.774093 5.745767 0.972774 3.137987 35 H 2.829073 2.243251 6.200273 3.356008 4.130331 36 H 2.455161 7.145440 10.644873 6.098515 6.862090 37 H 4.420445 8.618764 11.421389 6.635250 7.274019 38 H 6.775492 10.721152 12.783663 8.053773 8.784653 39 H 7.120309 9.735644 9.942671 5.872751 7.451813 40 H 4.914873 7.349382 8.116106 3.692971 5.600960 41 H 6.587641 4.512715 2.588694 2.254274 3.700048 42 H 8.829314 4.507339 2.583880 5.982153 6.028419 43 H 7.279608 2.554921 4.507051 5.755758 5.383927 44 H 4.123529 2.294355 6.110752 3.357526 2.080362 45 H 3.536593 3.829897 6.739021 2.719791 2.043245 46 H 4.202471 4.672543 5.556178 2.566638 5.118415 47 H 3.469330 4.404758 6.605040 3.910427 5.938408 48 H 4.609560 3.533572 4.891122 3.293338 5.220197 6 7 8 9 10 6 N 0.000000 7 N 2.260375 0.000000 8 N 4.433081 6.402721 0.000000 9 N 9.168950 11.263273 7.631570 0.000000 10 C 1.319246 1.359486 5.716751 9.950181 0.000000 11 C 2.202811 1.318036 5.637865 11.327598 2.086243 12 C 2.428753 3.600434 3.341595 10.002192 3.468360 13 C 3.281939 4.354948 2.973791 10.028705 4.250841 14 C 4.603246 5.853030 2.480486 10.056041 5.700234 15 C 5.697016 6.842172 3.172850 10.364170 6.707389 16 C 4.717831 6.411291 1.300456 8.887552 5.977338 17 C 6.063668 8.060487 2.307758 7.753699 7.381444 18 C 5.255258 7.366721 1.381096 6.861909 6.559009 19 C 8.239951 10.389830 6.490748 1.157435 9.104935 20 C 5.633609 7.863829 2.466364 5.387676 6.857579 21 C 6.547093 8.798570 3.730434 4.830502 7.735333 22 C 7.266595 9.520271 4.876106 3.507176 8.348387 23 C 7.180468 9.392466 5.084232 2.596217 8.164163 24 C 6.354734 8.519143 4.251394 3.511670 7.332284 25 C 5.525428 7.712076 2.870142 4.835189 6.634250 26 C 3.992383 4.267856 4.441143 11.392667 4.587583 27 C 4.336791 4.297853 5.229965 11.618377 4.655583 28 C 5.408848 4.841241 6.578995 12.950336 5.483631 29 C 6.104591 5.327419 7.232279 14.005719 6.176255 30 C 5.865172 5.298956 6.687813 13.826997 6.124129 31 C 4.876720 4.789485 5.349821 12.581865 5.379457 32 H 2.098620 2.150805 6.340597 9.663145 1.080390 33 H 3.230969 2.148436 6.121989 12.266162 3.147699 34 H 3.127245 4.874741 2.023258 8.196953 4.233899 35 H 5.104290 6.116422 3.321220 10.946893 6.144541 36 H 6.941982 8.964321 3.349684 7.702515 8.249339 37 H 6.916551 9.123681 4.065606 5.636625 8.133277 38 H 8.100203 10.338251 5.835994 3.482126 9.154359 39 H 6.609872 8.659945 4.895232 3.490403 7.461712 40 H 5.106057 7.181052 2.520223 5.652702 6.184361 41 H 4.122079 4.346065 5.001208 10.847804 4.439681 42 H 7.042665 6.036119 8.308016 15.017921 6.987316 43 H 6.662555 5.990906 7.431846 14.713632 6.903814 44 H 3.259663 3.979131 4.038791 10.907775 4.128244 45 H 2.505325 4.191942 2.720586 9.135791 3.742944 46 H 5.560291 6.838058 2.979688 9.632112 6.551913 47 H 6.608578 7.846739 3.471461 10.539222 7.683261 48 H 6.029404 6.829573 4.177589 11.325204 6.890678 11 12 13 14 15 11 C 0.000000 12 C 2.527882 0.000000 13 C 3.331932 1.550266 0.000000 14 C 4.758658 2.549580 1.560098 0.000000 15 C 5.823086 3.914593 2.549710 1.534612 0.000000 16 C 5.432213 2.958283 2.520503 1.506490 2.482971 17 C 7.220213 4.770326 4.817249 3.913879 4.675475 18 C 6.664449 4.354659 4.274706 3.671513 4.348760 19 C 10.368420 8.929284 8.947888 8.928978 9.267213 20 C 7.377577 5.329065 5.293638 4.939217 5.482996 21 C 8.366376 6.360321 6.528920 6.144649 6.771896 22 C 9.245982 7.439538 7.599681 7.344792 7.887338 23 C 9.241700 7.631559 7.637692 7.542175 7.929411 24 C 8.355739 6.798448 6.616802 6.604650 6.870002 25 C 7.377519 5.601952 5.359257 5.241432 5.558512 26 C 3.206796 2.504519 1.524052 2.531362 3.009458 27 C 3.564644 3.561544 2.535591 3.626232 3.682616 28 C 4.201102 4.691601 3.806426 4.772734 4.694765 29 C 4.526242 5.047295 4.346585 5.123208 5.147960 30 C 4.244230 4.364388 3.842802 4.415471 4.688779 31 C 3.591093 3.089952 2.554159 3.111721 3.648476 32 H 3.129048 4.453398 5.177097 6.603394 7.550098 33 H 1.081639 2.862158 3.524907 4.819815 5.837713 34 H 4.266064 2.616219 1.931414 2.543435 3.117588 35 H 4.898728 2.767895 2.165690 1.093469 2.161161 36 H 8.148554 5.730208 5.876184 4.949865 5.674821 37 H 8.606125 6.505162 6.808423 6.302707 7.046828 38 H 10.086100 8.299361 8.559739 8.276673 8.869037 39 H 8.605920 7.263784 6.967733 7.086823 7.214837 40 H 6.821392 5.120194 4.646304 4.616229 4.780692 41 H 3.850870 3.808366 2.735694 3.877735 3.827100 42 H 5.349381 6.091758 5.429404 6.175794 6.118609 43 H 4.911218 5.041452 4.687505 5.084858 5.405299 44 H 2.749689 1.091728 2.186918 2.820492 4.241662 45 H 3.314573 1.091727 2.179570 2.759392 4.183421 46 H 5.976352 4.191472 2.763375 2.162527 1.091724 47 H 6.788416 4.714123 3.502659 2.171795 1.092309 48 H 5.789108 4.240732 2.810022 2.172770 1.092333 16 17 18 19 20 16 C 0.000000 17 C 2.431191 0.000000 18 C 2.224375 1.366774 0.000000 19 C 7.738979 6.610449 5.704485 0.000000 20 C 3.595310 2.535373 1.474351 4.230250 0.000000 21 C 4.715607 3.026708 2.502158 3.722238 1.400310 22 C 5.972618 4.403866 3.774384 2.455525 2.420760 23 C 6.316513 5.197043 4.265719 1.438785 2.791468 24 C 5.538880 4.937039 3.764332 2.456740 2.420162 25 C 4.154622 3.756583 2.486503 3.724534 1.399640 26 C 3.862007 6.239877 5.765634 10.337944 6.787248 27 C 4.891120 7.261525 6.599249 10.626581 7.436384 28 C 6.141672 8.545659 7.949176 11.976464 8.818228 29 C 6.576058 8.975307 8.567624 12.992614 9.585458 30 C 5.853373 8.175479 7.948293 12.765289 9.097084 31 C 4.504220 6.809940 6.585395 11.501363 7.754312 32 H 6.765755 7.994546 7.080777 8.911506 7.169095 33 H 5.697143 7.614673 7.197206 11.276469 8.061485 34 H 2.529809 4.287441 3.269606 7.143942 3.861066 35 H 2.120240 4.255274 4.326815 9.806393 5.702427 36 H 3.490150 1.079651 2.208030 6.599516 2.933875 37 H 4.816685 2.738528 2.723771 4.589947 2.159354 38 H 6.862673 5.072389 4.650823 2.670650 3.405993 39 H 6.185074 5.877362 4.636252 2.672896 3.405207 40 H 3.772752 4.022346 2.682866 4.600901 2.148794 41 H 4.930631 7.193456 6.355099 9.899468 7.007649 42 H 7.641823 10.042207 9.646220 14.019253 10.659568 43 H 6.484726 8.711079 8.627661 13.634089 9.850108 44 H 3.356957 5.090415 4.951138 9.818847 6.067210 45 H 2.564461 3.925253 3.499797 8.051067 4.422042 46 H 2.756526 4.793221 4.183059 8.571640 5.081497 47 H 2.695322 4.488615 4.397508 9.434246 5.585422 48 H 3.437064 5.708763 5.403590 10.244070 6.529151 21 22 23 24 25 21 C 0.000000 22 C 1.385827 0.000000 23 C 2.407501 1.399427 0.000000 24 C 2.788784 2.426032 1.398494 0.000000 25 C 2.415291 2.790367 2.408563 1.387018 0.000000 26 C 8.044830 9.095730 9.064115 7.972736 6.755924 27 C 8.754640 9.676230 9.449233 8.244900 7.149425 28 C 10.136413 11.062644 10.819336 9.597522 8.521717 29 C 10.861712 11.886811 11.772981 10.610234 9.454719 30 C 10.304809 11.426477 11.473424 10.406814 9.166796 31 C 8.940256 10.082464 10.183685 9.165002 7.896343 32 H 7.962392 8.407875 8.114042 7.329135 6.822425 33 H 9.075206 10.041517 10.098012 9.197827 8.138080 34 H 5.180486 6.062140 5.892355 4.775721 3.600587 35 H 6.794924 8.067274 8.396122 7.547432 6.171168 36 H 2.926430 4.245356 5.259160 5.273593 4.277747 37 H 1.084940 2.136670 3.387704 3.873464 3.401610 38 H 2.150603 1.084099 2.154235 3.405863 3.874404 39 H 3.872905 3.406042 2.153368 1.084157 2.151097 40 H 3.395199 3.874170 3.393785 2.146876 1.083843 41 H 8.347670 9.154823 8.793924 7.534398 6.539802 42 H 11.941436 12.957175 12.817792 11.636040 10.500389 43 H 11.006774 12.180380 12.313699 11.296943 10.025171 44 H 7.012048 8.171052 8.491606 7.733410 6.500305 45 H 5.356021 6.448430 6.737563 6.024199 4.840931 46 H 6.437975 7.424840 7.296865 6.140850 4.908462 47 H 6.784747 7.938800 8.082522 7.116140 5.803436 48 H 7.832439 8.935039 8.928857 7.818640 6.535347 26 27 28 29 30 26 C 0.000000 27 C 1.394059 0.000000 28 C 2.403900 1.386702 0.000000 29 C 2.823004 2.431744 1.385762 0.000000 30 C 2.443639 2.791824 2.383523 1.391271 0.000000 31 C 1.394726 2.381890 2.720302 2.392753 1.384492 32 H 5.559877 5.489778 6.288814 7.071580 7.126152 33 H 3.025046 3.475850 3.844198 3.852575 3.440695 34 H 3.200842 3.614316 5.000692 5.882575 5.639991 35 H 2.739761 4.020806 4.969184 5.018870 4.062402 36 H 7.291246 8.335519 9.612926 10.008921 9.162690 37 H 8.327404 9.175411 10.538261 11.146721 10.466272 38 H 10.068656 10.693920 12.080123 12.872408 12.365414 39 H 8.213519 8.304369 9.610232 10.718009 10.654321 40 H 5.947649 6.225803 7.579321 8.565062 8.370360 41 H 2.149525 1.082325 2.148098 3.406189 3.873990 42 H 3.905916 3.404244 2.143505 1.083260 2.166893 43 H 3.409154 3.874842 3.382485 2.167465 1.083677 44 H 2.731238 3.968918 4.892926 4.943088 4.013673 45 H 3.456278 4.470925 5.686700 6.107864 5.410402 46 H 3.347629 3.699939 4.810502 5.526231 5.297121 47 H 4.011277 4.738492 5.668474 6.002196 5.446041 48 H 2.670252 3.184220 3.950035 4.293859 3.923125 31 32 33 34 35 31 C 0.000000 32 H 6.418854 0.000000 33 H 2.994103 4.161993 0.000000 34 H 4.436615 4.859507 4.852115 0.000000 35 H 2.791924 7.123059 4.752187 3.542371 0.000000 36 H 7.801803 8.816518 8.546991 5.326557 5.198621 37 H 9.084237 8.431024 9.246719 5.708360 6.798647 38 H 11.008405 9.174680 10.884319 7.085115 8.936529 39 H 9.483946 7.362840 9.476498 5.052435 8.092801 40 H 7.155303 6.434084 7.545678 2.810710 5.629847 41 H 3.371389 5.127384 4.043275 3.178672 4.515598 42 H 3.388411 7.835511 4.613650 6.934778 6.026686 43 H 2.133582 7.925473 3.977913 6.557995 4.529274 44 H 2.783793 5.162850 2.715926 3.614417 2.594356 45 H 4.093246 4.588617 3.807824 2.506680 3.087632 46 H 4.290926 7.284032 6.151546 2.669269 3.062152 47 H 4.448238 8.523658 6.769025 3.944617 2.519706 48 H 3.118974 7.773630 5.645170 3.761915 2.484375 36 37 38 39 40 36 H 0.000000 37 H 2.311473 0.000000 38 H 4.712747 2.467244 0.000000 39 H 6.287602 4.957538 4.297224 0.000000 40 H 4.745281 4.294947 4.958226 2.482376 0.000000 41 H 8.270322 8.881458 10.195597 7.488918 5.568502 42 H 11.071129 12.229836 13.946876 11.705367 9.591662 43 H 9.646047 11.081871 13.085625 11.599255 9.273734 44 H 5.980816 7.009632 8.973851 8.261672 6.070828 45 H 4.834805 5.462164 7.270101 6.597687 4.531197 46 H 5.804571 6.871669 8.452797 6.370409 4.022518 47 H 5.379683 6.972108 8.873313 7.534501 5.136741 48 H 6.705831 8.108941 9.926995 8.087314 5.692695 41 42 43 44 45 41 H 0.000000 42 H 4.286264 0.000000 43 H 4.957104 2.532045 0.000000 44 H 4.461449 5.939616 4.486948 0.000000 45 H 4.551005 7.162700 6.057062 1.779686 0.000000 46 H 3.529947 6.490940 6.133502 4.755168 4.369283 47 H 4.904409 6.924902 6.030434 4.929758 4.843434 48 H 3.524350 5.198131 4.634260 4.446251 4.747397 46 47 48 46 H 0.000000 47 H 1.777343 0.000000 48 H 1.774995 1.773737 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367750 0.0723650 0.0649386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1269729314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.003561 0.000877 -0.000271 Rot= 1.000000 -0.000015 -0.000039 0.000085 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2727 2711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1500. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102031 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001950 0.000005548 0.000032200 2 9 0.000026140 -0.000017294 -0.000020234 3 9 0.000039125 -0.000007407 -0.000015279 4 8 0.000015544 -0.000038554 0.000068845 5 7 0.000080303 0.000079699 -0.000025102 6 7 -0.000008765 -0.000033317 0.000026637 7 7 0.000014030 0.000042909 -0.000034891 8 7 0.000092878 -0.000008587 -0.000049757 9 7 0.000066887 -0.000082586 -0.000019836 10 6 -0.000043946 -0.000024929 0.000033770 11 6 0.000004419 -0.000001783 -0.000048927 12 6 -0.000068241 0.000010261 0.000036756 13 6 0.000025709 0.000004451 -0.000013399 14 6 -0.000092919 -0.000039411 -0.000015336 15 6 0.000036403 0.000006629 -0.000019354 16 6 -0.000005434 0.000023309 0.000006244 17 6 -0.000025437 0.000006654 0.000001249 18 6 -0.000023416 0.000020018 -0.000030120 19 6 -0.000129010 0.000164863 0.000055190 20 6 -0.000029022 0.000005815 -0.000008978 21 6 -0.000028015 0.000019647 0.000066189 22 6 -0.000034704 0.000000242 0.000078471 23 6 0.000051909 -0.000065178 -0.000072643 24 6 0.000043026 -0.000015572 -0.000046988 25 6 0.000071909 -0.000021075 -0.000035880 26 6 -0.000000153 0.000027227 0.000022211 27 6 -0.000001396 0.000017921 -0.000016630 28 6 0.000002656 -0.000004220 0.000012201 29 6 -0.000047751 0.000015337 0.000028730 30 6 0.000000365 0.000014819 -0.000029550 31 6 -0.000014030 -0.000017157 0.000013933 32 1 -0.000008833 -0.000000964 0.000003633 33 1 -0.000013152 -0.000000980 0.000024974 34 1 -0.000005331 0.000001791 -0.000019769 35 1 0.000004315 -0.000046970 0.000007603 36 1 -0.000008052 -0.000007046 0.000006283 37 1 0.000011224 -0.000017843 0.000006819 38 1 -0.000019383 0.000004108 -0.000001402 39 1 0.000001630 0.000001523 -0.000020460 40 1 0.000007309 -0.000003644 0.000006139 41 1 0.000001032 -0.000009958 -0.000005788 42 1 -0.000000988 0.000006270 -0.000009511 43 1 0.000006295 0.000000986 -0.000004274 44 1 0.000014612 -0.000028962 0.000047974 45 1 -0.000015834 -0.000003186 -0.000018305 46 1 -0.000005219 -0.000012088 0.000003901 47 1 0.000015511 0.000023555 -0.000001764 48 1 -0.000002254 0.000005133 -0.000005774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164863 RMS 0.000035589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157646 RMS 0.000024692 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= -6.28D-07 DEPred=-9.57D-07 R= 6.56D-01 Trust test= 6.56D-01 RLast= 1.02D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00274 0.00320 0.00739 0.00969 Eigenvalues --- 0.01091 0.01106 0.01253 0.01501 0.01568 Eigenvalues --- 0.01674 0.01698 0.01792 0.01850 0.02094 Eigenvalues --- 0.02102 0.02151 0.02156 0.02167 0.02186 Eigenvalues --- 0.02187 0.02202 0.02208 0.02211 0.02213 Eigenvalues --- 0.02216 0.02233 0.02241 0.02248 0.02265 Eigenvalues --- 0.02268 0.02304 0.02374 0.02461 0.02528 Eigenvalues --- 0.02589 0.03232 0.04307 0.04530 0.04967 Eigenvalues --- 0.05226 0.05463 0.05612 0.05681 0.05861 Eigenvalues --- 0.06134 0.06989 0.07988 0.09407 0.12690 Eigenvalues --- 0.15575 0.15968 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16033 0.16097 0.16281 0.17700 Eigenvalues --- 0.18569 0.19111 0.20942 0.22001 0.22324 Eigenvalues --- 0.22563 0.22903 0.23359 0.23550 0.23700 Eigenvalues --- 0.24169 0.24494 0.24737 0.24854 0.24992 Eigenvalues --- 0.24998 0.25053 0.25180 0.25397 0.26035 Eigenvalues --- 0.26699 0.28122 0.29015 0.29316 0.30531 Eigenvalues --- 0.30875 0.33074 0.33447 0.34510 0.34547 Eigenvalues --- 0.34562 0.34646 0.34807 0.35027 0.35331 Eigenvalues --- 0.35399 0.35479 0.35493 0.35534 0.35549 Eigenvalues --- 0.35604 0.35729 0.35818 0.36058 0.36260 Eigenvalues --- 0.38664 0.39252 0.40063 0.41960 0.42533 Eigenvalues --- 0.43022 0.43317 0.44828 0.45791 0.46659 Eigenvalues --- 0.46750 0.46846 0.47042 0.47087 0.47466 Eigenvalues --- 0.47879 0.48075 0.48596 0.50194 0.52609 Eigenvalues --- 0.52823 0.53893 0.54258 0.56498 0.59817 Eigenvalues --- 0.64344 0.65423 1.29888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.43984333D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31555 0.11475 -0.32557 -0.06811 -0.00126 RFO-DIIS coefs: -0.00209 -0.03016 -0.00312 Iteration 1 RMS(Cart)= 0.00302586 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28154 0.00002 -0.00014 0.00008 -0.00006 3.28148 R2 3.24645 -0.00002 0.00006 -0.00008 -0.00002 3.24643 R3 2.56050 -0.00004 0.00010 -0.00007 0.00003 2.56053 R4 2.53406 0.00004 -0.00018 0.00008 -0.00010 2.53396 R5 2.65103 0.00004 -0.00020 0.00008 -0.00013 2.65090 R6 1.83828 -0.00002 -0.00000 -0.00004 -0.00004 1.83824 R7 2.54702 -0.00002 -0.00003 0.00000 -0.00003 2.54699 R8 2.54557 0.00001 0.00008 0.00001 0.00010 2.54566 R9 2.73432 0.00007 -0.00019 0.00022 0.00003 2.73435 R10 2.49301 -0.00002 0.00003 -0.00003 0.00000 2.49302 R11 2.56906 0.00005 -0.00007 0.00009 0.00002 2.56908 R12 2.49073 0.00001 -0.00008 0.00005 -0.00003 2.49070 R13 2.45751 0.00002 0.00000 0.00002 0.00002 2.45753 R14 2.60989 0.00002 -0.00004 0.00005 0.00001 2.60991 R15 2.18724 0.00007 -0.00004 0.00005 0.00001 2.18724 R16 2.04164 -0.00000 0.00001 -0.00000 0.00001 2.04165 R17 2.04400 -0.00001 0.00003 -0.00003 -0.00000 2.04400 R18 2.92958 0.00004 -0.00002 0.00016 0.00015 2.92973 R19 2.06307 -0.00004 0.00007 -0.00010 -0.00003 2.06304 R20 2.06306 -0.00002 0.00006 -0.00005 0.00002 2.06308 R21 2.94816 0.00002 0.00006 0.00004 0.00009 2.94825 R22 2.88004 0.00003 0.00002 0.00011 0.00014 2.88018 R23 2.90000 -0.00001 0.00001 -0.00002 -0.00001 2.89999 R24 2.84685 -0.00003 -0.00000 -0.00006 -0.00006 2.84679 R25 2.06636 -0.00003 0.00004 -0.00010 -0.00006 2.06630 R26 2.06306 0.00000 0.00001 0.00000 0.00001 2.06307 R27 2.06416 -0.00002 0.00002 -0.00007 -0.00005 2.06411 R28 2.06421 0.00001 -0.00000 0.00002 0.00002 2.06423 R29 2.58283 0.00003 -0.00001 0.00004 0.00003 2.58286 R30 2.04024 0.00001 -0.00001 0.00003 0.00002 2.04027 R31 2.78612 0.00001 -0.00003 0.00002 -0.00001 2.78611 R32 2.71891 -0.00005 0.00004 -0.00012 -0.00008 2.71883 R33 2.64620 0.00007 -0.00006 0.00015 0.00009 2.64630 R34 2.64494 0.00008 -0.00008 0.00018 0.00010 2.64504 R35 2.61883 -0.00002 -0.00004 -0.00003 -0.00007 2.61876 R36 2.05024 -0.00001 0.00003 -0.00003 -0.00000 2.05024 R37 2.64453 0.00006 -0.00003 0.00014 0.00011 2.64465 R38 2.04865 0.00000 0.00001 0.00001 0.00002 2.04867 R39 2.64277 0.00005 -0.00004 0.00011 0.00006 2.64283 R40 2.62108 -0.00002 -0.00001 -0.00005 -0.00006 2.62102 R41 2.04876 0.00001 0.00001 0.00002 0.00003 2.04879 R42 2.04817 -0.00001 0.00001 -0.00001 -0.00000 2.04816 R43 2.63439 0.00002 -0.00005 0.00004 -0.00000 2.63438 R44 2.63565 -0.00000 0.00001 0.00001 0.00002 2.63567 R45 2.62049 0.00001 0.00005 0.00001 0.00006 2.62055 R46 2.04530 0.00000 -0.00001 0.00001 0.00000 2.04530 R47 2.61871 0.00003 -0.00002 0.00006 0.00004 2.61875 R48 2.62912 -0.00003 0.00003 -0.00005 -0.00002 2.62910 R49 2.04706 0.00001 -0.00001 0.00003 0.00002 2.04708 R50 2.61631 0.00002 -0.00005 0.00004 -0.00002 2.61629 R51 2.04785 -0.00000 0.00001 -0.00001 0.00000 2.04786 A1 1.56139 -0.00000 0.00006 -0.00001 0.00005 1.56144 A2 1.87443 -0.00001 0.00019 -0.00014 0.00004 1.87447 A3 1.91378 0.00004 -0.00014 0.00007 -0.00006 1.91372 A4 2.10579 -0.00006 0.00033 -0.00022 0.00011 2.10590 A5 2.26101 0.00002 -0.00012 0.00013 0.00001 2.26102 A6 1.78877 -0.00003 0.00021 -0.00005 0.00015 1.78892 A7 1.78649 -0.00003 0.00017 -0.00003 0.00014 1.78663 A8 1.95585 -0.00005 0.00010 -0.00019 -0.00009 1.95577 A9 2.00859 0.00003 -0.00022 0.00005 -0.00017 2.00842 A10 2.12351 -0.00002 0.00010 -0.00005 0.00005 2.12356 A11 2.15107 -0.00001 0.00012 0.00000 0.00012 2.15119 A12 1.92710 -0.00001 -0.00002 -0.00004 -0.00006 1.92704 A13 2.14272 -0.00001 0.00003 -0.00006 -0.00004 2.14268 A14 2.21335 0.00002 -0.00000 0.00010 0.00010 2.21345 A15 1.94490 -0.00004 0.00010 0.00002 0.00012 1.94502 A16 1.90704 0.00001 -0.00002 0.00024 0.00021 1.90725 A17 1.85615 0.00002 0.00001 0.00000 0.00001 1.85617 A18 1.92922 0.00003 -0.00011 0.00020 0.00010 1.92931 A19 1.91911 -0.00000 -0.00006 -0.00023 -0.00029 1.91882 A20 1.90573 -0.00002 0.00008 -0.00024 -0.00016 1.90557 A21 1.91610 -0.00001 -0.00003 -0.00012 -0.00016 1.91594 A22 1.93096 -0.00002 0.00032 -0.00033 -0.00001 1.93096 A23 1.86441 0.00002 -0.00009 0.00021 0.00012 1.86453 A24 1.92178 0.00000 0.00004 -0.00010 -0.00006 1.92173 A25 1.90423 -0.00000 0.00003 0.00019 0.00022 1.90445 A26 1.92540 0.00001 -0.00029 0.00018 -0.00011 1.92529 A27 1.93644 0.00000 -0.00002 -0.00006 -0.00008 1.93636 A28 1.92935 -0.00010 0.00032 -0.00067 -0.00036 1.92899 A29 1.88690 0.00004 -0.00029 0.00035 0.00006 1.88696 A30 1.91048 0.00007 -0.00010 0.00032 0.00021 1.91070 A31 1.91102 -0.00003 0.00004 0.00001 0.00005 1.91107 A32 1.88883 0.00001 0.00006 0.00006 0.00013 1.88896 A33 1.91466 0.00002 -0.00017 0.00011 -0.00006 1.91460 A34 1.92682 -0.00002 0.00014 -0.00017 -0.00003 1.92679 A35 1.92814 -0.00000 0.00006 0.00000 0.00006 1.92820 A36 1.90129 0.00000 -0.00002 -0.00001 -0.00003 1.90126 A37 1.89756 0.00000 -0.00009 0.00011 0.00001 1.89757 A38 1.89484 0.00001 0.00009 -0.00004 0.00004 1.89488 A39 1.98725 0.00003 -0.00007 0.00010 0.00003 1.98728 A40 2.13119 0.00003 0.00032 0.00008 0.00041 2.13160 A41 2.16453 -0.00006 -0.00026 -0.00015 -0.00041 2.16412 A42 1.92627 -0.00001 -0.00004 -0.00006 -0.00009 1.92617 A43 2.11193 0.00000 0.00001 0.00002 0.00003 2.11196 A44 2.24468 0.00001 0.00002 0.00005 0.00007 2.24475 A45 1.99394 0.00003 -0.00005 0.00015 0.00010 1.99404 A46 2.08467 -0.00002 0.00000 -0.00007 -0.00007 2.08459 A47 2.20447 -0.00002 0.00005 -0.00008 -0.00003 2.20445 A48 2.11173 -0.00000 0.00003 -0.00003 0.00000 2.11173 A49 2.09060 -0.00002 0.00001 -0.00008 -0.00007 2.09054 A50 2.08085 0.00002 -0.00004 0.00010 0.00006 2.08091 A51 2.10577 -0.00001 0.00003 -0.00006 -0.00004 2.10573 A52 2.09652 0.00002 -0.00005 0.00012 0.00007 2.09660 A53 2.08071 -0.00001 0.00002 -0.00005 -0.00003 2.08067 A54 2.08779 -0.00003 0.00008 -0.00011 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-3.13963 -0.00001 0.00053 -0.00048 0.00004 -3.13958 D26 -0.00596 0.00000 -0.00049 0.00092 0.00042 -0.00554 D27 -3.12589 -0.00001 -0.00022 -0.00055 -0.00078 -3.12666 D28 0.01205 -0.00000 0.00005 -0.00008 -0.00003 0.01202 D29 3.13922 -0.00000 0.00009 -0.00032 -0.00023 3.13899 D30 0.92018 0.00002 0.00016 0.00006 0.00023 0.92041 D31 3.05024 -0.00001 0.00057 -0.00050 0.00008 3.05032 D32 -1.11748 -0.00000 0.00027 -0.00022 0.00004 -1.11743 D33 3.04437 0.00003 0.00013 0.00052 0.00065 3.04502 D34 -1.10875 -0.00000 0.00054 -0.00004 0.00050 -1.10825 D35 1.00672 0.00001 0.00023 0.00023 0.00047 1.00718 D36 -1.13346 0.00002 0.00013 0.00020 0.00032 -1.13314 D37 0.99661 -0.00001 0.00054 -0.00037 0.00017 0.99678 D38 3.11207 -0.00000 0.00023 -0.00009 0.00014 3.11221 D39 -0.99809 -0.00003 0.00034 -0.00009 0.00025 -0.99784 D40 1.12482 0.00000 0.00041 -0.00019 0.00022 1.12504 D41 -3.09383 -0.00002 0.00049 -0.00029 0.00020 -3.09363 D42 -3.11932 -0.00001 0.00014 0.00035 0.00049 -3.11884 D43 -0.99641 0.00002 0.00021 0.00025 0.00046 -0.99596 D44 1.06812 0.00000 0.00029 0.00015 0.00044 1.06856 D45 1.06110 -0.00001 0.00026 0.00006 0.00032 1.06142 D46 -3.09918 0.00002 0.00033 -0.00004 0.00029 -3.09888 D47 -1.03464 -0.00000 0.00041 -0.00013 0.00027 -1.03437 D48 -0.03161 -0.00000 0.00017 0.00003 0.00020 -0.03141 D49 -3.13569 -0.00001 0.00012 -0.00025 -0.00013 -3.13583 D50 2.03865 0.00000 0.00010 0.00010 0.00020 2.03884 D51 -1.06544 -0.00001 0.00005 -0.00018 -0.00013 -1.06558 D52 -2.13128 0.00001 -0.00000 0.00020 0.00020 -2.13108 D53 1.04782 0.00000 -0.00006 -0.00007 -0.00013 1.04769 D54 1.00844 -0.00003 -0.00067 0.00070 0.00002 1.00846 D55 3.10388 -0.00003 -0.00072 0.00065 -0.00007 3.10381 D56 -1.08323 -0.00004 -0.00049 0.00049 0.00000 -1.08322 D57 -1.12549 0.00004 -0.00099 0.00137 0.00038 -1.12511 D58 0.96996 0.00004 -0.00104 0.00133 0.00029 0.97025 D59 3.06604 0.00003 -0.00080 0.00117 0.00036 3.06640 D60 3.08976 0.00001 -0.00102 0.00109 0.00007 3.08984 D61 -1.09798 0.00001 -0.00107 0.00105 -0.00002 -1.09800 D62 0.99810 -0.00000 -0.00084 0.00089 0.00005 0.99816 D63 2.36288 -0.00001 -0.00342 -0.00094 -0.00436 2.35852 D64 -0.80210 0.00000 -0.00372 0.00065 -0.00307 -0.80517 D65 -1.78214 -0.00002 -0.00331 -0.00125 -0.00456 -1.78670 D66 1.33606 -0.00001 -0.00361 0.00034 -0.00327 1.33279 D67 0.29953 -0.00001 -0.00329 -0.00101 -0.00430 0.29523 D68 -2.86545 0.00000 -0.00359 0.00058 -0.00301 -2.86846 D69 -0.01247 -0.00000 0.00041 -0.00078 -0.00037 -0.01285 D70 -3.13849 -0.00000 0.00037 -0.00052 -0.00015 -3.13864 D71 3.10238 -0.00000 -0.00008 -0.00012 -0.00020 3.10218 D72 -0.02364 -0.00000 -0.00012 0.00014 0.00002 -0.02361 D73 2.85179 0.00000 0.00054 0.00024 0.00078 2.85257 D74 -0.29225 0.00000 0.00049 0.00025 0.00074 -0.29151 D75 -0.30612 0.00000 0.00058 -0.00003 0.00055 -0.30557 D76 2.83303 0.00000 0.00053 -0.00002 0.00051 2.83354 D77 3.12629 -0.00000 -0.00006 -0.00000 -0.00006 3.12622 D78 -0.03617 0.00000 -0.00014 0.00017 0.00003 -0.03614 D79 -0.01287 -0.00000 -0.00001 -0.00001 -0.00002 -0.01290 D80 3.10786 0.00000 -0.00009 0.00016 0.00007 3.10793 D81 -3.12966 -0.00000 0.00006 -0.00002 0.00004 -3.12962 D82 0.00512 -0.00000 0.00007 -0.00006 0.00001 0.00513 D83 0.00953 0.00000 0.00001 -0.00001 0.00000 0.00953 D84 -3.13887 -0.00000 0.00002 -0.00005 -0.00003 -3.13890 D85 0.00695 0.00000 -0.00002 0.00004 0.00003 0.00698 D86 3.13856 0.00000 -0.00001 0.00008 0.00007 3.13863 D87 -3.11397 -0.00000 0.00007 -0.00013 -0.00006 -3.11403 D88 0.01764 -0.00000 0.00007 -0.00009 -0.00002 0.01762 D89 3.14042 -0.00001 0.00007 -0.00005 0.00003 3.14045 D90 0.00240 -0.00000 0.00004 -0.00005 -0.00001 0.00239 D91 0.00873 -0.00000 0.00007 -0.00008 -0.00001 0.00872 D92 -3.12929 -0.00000 0.00004 -0.00009 -0.00005 -3.12934 D93 3.13948 0.00000 -0.00007 0.00003 -0.00005 3.13943 D94 0.00054 0.00000 -0.00009 0.00007 -0.00002 0.00052 D95 -0.00569 0.00000 -0.00004 0.00003 -0.00001 -0.00570 D96 3.13856 0.00000 -0.00006 0.00008 0.00002 3.13858 D97 -0.00035 -0.00000 0.00002 -0.00000 0.00002 -0.00033 D98 -3.13507 -0.00000 0.00001 0.00004 0.00005 -3.13502 D99 3.13857 -0.00000 0.00003 -0.00004 -0.00001 3.13855 D100 0.00385 0.00000 0.00002 -0.00001 0.00001 0.00386 D101 -3.10687 -0.00000 -0.00010 0.00000 -0.00009 -3.10696 D102 0.02428 0.00000 -0.00027 0.00015 -0.00012 0.02416 D103 -0.00105 0.00000 -0.00004 0.00027 0.00023 -0.00083 D104 3.13009 0.00001 -0.00022 0.00042 0.00020 3.13029 D105 -0.02422 -0.00000 0.00006 0.00020 0.00026 -0.02396 D106 3.10444 0.00000 0.00010 -0.00008 0.00002 3.10445 D107 -3.12948 -0.00001 0.00000 -0.00007 -0.00006 -3.12954 D108 -0.00082 -0.00001 0.00004 -0.00035 -0.00031 -0.00113 D109 -3.14147 -0.00000 0.00000 -0.00007 -0.00007 -3.14154 D110 0.00232 -0.00000 0.00005 -0.00005 0.00000 0.00233 D111 0.01062 -0.00001 0.00018 -0.00022 -0.00004 0.01058 D112 -3.12877 -0.00001 0.00023 -0.00020 0.00003 -3.12874 D113 -3.14102 -0.00000 -0.00000 -0.00009 -0.00009 -3.14112 D114 -0.00110 -0.00000 0.00002 0.00000 0.00002 -0.00108 D115 -0.00164 -0.00000 -0.00005 -0.00011 -0.00017 -0.00180 D116 3.13829 0.00000 -0.00003 -0.00002 -0.00005 3.13823 D117 -0.00026 0.00000 0.00005 0.00004 0.00009 -0.00017 D118 3.14043 0.00000 0.00007 0.00002 0.00009 3.14052 D119 -3.14015 -0.00000 0.00002 -0.00005 -0.00002 -3.14017 D120 0.00054 -0.00000 0.00005 -0.00007 -0.00002 0.00051 D121 3.13033 0.00000 -0.00001 -0.00008 -0.00009 3.13024 D122 0.00149 0.00000 -0.00004 0.00019 0.00015 0.00164 D123 -0.01038 0.00000 -0.00003 -0.00006 -0.00009 -0.01047 D124 -3.13922 0.00000 -0.00007 0.00022 0.00015 -3.13907 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.014627 0.000006 NO RMS Displacement 0.003026 0.000004 NO Predicted change in Energy=-6.719160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965914 7.924934 6.647669 2 9 0 -2.036965 10.791517 2.893149 3 9 0 2.326163 9.575568 -0.076269 4 8 0 1.106134 8.409842 4.411242 5 7 0 1.143125 11.147597 5.066367 6 7 0 2.168000 10.867098 5.895551 7 7 0 2.748902 12.497194 4.441548 8 7 0 -0.478501 7.358205 6.488544 9 7 0 3.709755 4.250933 12.059299 10 6 0 3.104014 11.701111 5.484803 11 6 0 1.510200 12.114858 4.203607 12 6 0 -0.085930 10.386528 5.128687 13 6 0 -0.048110 9.169405 4.169132 14 6 0 -1.328846 8.298460 4.356830 15 6 0 -1.296092 7.069613 3.438197 16 6 0 -1.458080 7.851192 5.789543 17 6 0 -2.197427 7.242215 8.024128 18 6 0 -0.875039 7.012887 7.765633 19 6 0 2.937782 4.721882 11.336849 20 6 0 0.109042 6.433546 8.698183 21 6 0 -0.141806 6.388840 10.075166 22 6 0 0.780266 5.826269 10.943328 23 6 0 1.977236 5.305527 10.438694 24 6 0 2.243800 5.354569 9.066681 25 6 0 1.312714 5.916156 8.205617 26 6 0 0.045888 9.669242 2.732370 27 6 0 1.160860 9.373465 1.949589 28 6 0 1.244679 9.872860 0.658614 29 6 0 0.256647 10.668250 0.100457 30 6 0 -0.860345 10.970284 0.872925 31 6 0 -0.943526 10.469024 2.160796 32 1 0 4.074851 11.741440 5.957137 33 1 0 0.848418 12.499744 3.439507 34 1 0 1.016490 8.018876 5.297446 35 1 0 -2.198049 8.914683 4.111142 36 1 0 -2.754780 7.029758 8.924067 37 1 0 -1.055963 6.813779 10.476208 38 1 0 0.586356 5.794601 12.009486 39 1 0 3.174761 4.951412 8.684309 40 1 0 1.508775 5.952630 7.140281 41 1 0 1.958995 8.764994 2.354771 42 1 0 0.366933 11.038398 -0.911619 43 1 0 -1.666251 11.587779 0.494014 44 1 0 -0.926771 11.039324 4.886441 45 1 0 -0.183390 10.044113 6.160742 46 1 0 -0.401224 6.479392 3.644893 47 1 0 -2.177763 6.446583 3.604241 48 1 0 -1.279374 7.376433 2.389962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814215 0.000000 3 F 8.714472 5.415983 0.000000 4 O 4.671008 4.225643 4.794283 0.000000 5 N 5.456214 3.868158 5.506139 2.815291 0.000000 6 N 5.964821 5.167385 6.111932 3.060857 1.347811 7 N 7.644060 5.311441 5.396785 4.405231 2.188683 8 N 2.556116 5.209925 7.475267 2.816414 4.360247 9 N 9.346046 12.642086 13.324342 9.086701 10.151486 10 C 7.242637 5.828697 6.004042 3.997063 2.080037 11 C 6.600341 4.006359 5.042929 3.732764 1.347106 12 C 4.081796 2.994693 5.793740 2.417237 1.446957 13 C 4.025597 2.866169 4.881145 1.402795 2.477361 14 C 2.840327 2.976429 5.885786 2.438133 3.838185 15 C 3.717606 3.833868 5.634893 2.917827 5.023014 16 C 1.736485 4.167700 7.190391 2.964287 4.260931 17 C 1.717939 6.241013 9.566809 5.032873 5.929557 18 C 2.540360 6.274490 8.849320 4.138656 5.334309 19 C 8.191556 11.527561 12.417392 8.057296 9.155848 20 C 3.985498 7.569391 9.580132 4.824707 6.040007 21 C 4.699245 8.634614 10.922351 6.141810 7.027438 22 C 6.073791 9.868935 11.742170 7.032011 7.936427 23 C 6.757802 10.156040 11.354270 6.835625 7.980440 24 C 6.292814 9.273503 10.070609 5.683493 7.125530 25 C 4.976852 7.950587 9.110874 4.545154 6.103411 26 C 5.238619 2.371419 3.618962 2.351345 2.972710 27 C 6.418759 3.623157 2.345822 2.644107 3.586386 28 C 7.575770 4.075079 1.340911 4.030116 4.589506 29 C 7.795940 3.615935 2.346931 4.940132 5.067138 30 C 6.859683 2.344718 3.605556 4.789843 4.650838 31 C 5.540260 1.354974 4.061230 3.675030 3.641005 32 H 8.038340 6.902512 6.644615 4.722564 3.121079 33 H 6.765376 3.397349 4.805749 4.211649 2.135844 34 H 4.206123 4.774073 5.745899 0.972753 3.139798 35 H 2.828991 2.243203 6.199974 3.355972 4.130594 36 H 2.455179 7.144093 10.644397 6.097284 6.857995 37 H 4.420439 8.619022 11.420202 6.633693 7.272162 38 H 6.775398 10.721874 12.782336 8.052512 8.784728 39 H 7.120226 9.736861 9.942367 5.873590 7.457195 40 H 4.914823 7.350187 8.116182 3.694275 5.605578 41 H 6.587063 4.512688 2.588784 2.254457 3.700702 42 H 8.828611 4.507320 2.583847 5.982356 6.029156 43 H 7.278258 2.554860 4.507060 5.755874 5.384493 44 H 4.118186 2.295028 6.111682 3.357483 2.080520 45 H 3.531353 3.830342 6.739266 2.719277 2.043276 46 H 4.205223 4.672815 5.556257 2.566331 5.118373 47 H 3.474070 4.404989 6.604699 3.910193 5.938488 48 H 4.612303 3.534112 4.890643 3.293046 5.220472 6 7 8 9 10 6 N 0.000000 7 N 2.260262 0.000000 8 N 4.434855 6.404337 0.000000 9 N 9.172919 11.267395 7.630854 0.000000 10 C 1.319247 1.359497 5.718631 9.954701 0.000000 11 C 2.202790 1.318021 5.639293 11.330987 2.086359 12 C 2.428833 3.600464 3.342763 10.004305 3.468528 13 C 3.282352 4.355648 2.974114 10.028342 4.251637 14 C 4.603640 5.853595 2.480196 10.054750 5.700930 15 C 5.697317 6.843050 3.171176 10.359867 6.708227 16 C 4.717562 6.411016 1.300467 8.886969 5.977244 17 C 6.060328 8.057038 2.307851 7.754043 7.378022 18 C 5.254736 7.366147 1.381103 6.861799 6.558544 19 C 8.244027 10.394053 6.490551 1.157440 9.109540 20 C 5.634753 7.864835 2.466313 5.387582 6.858783 21 C 6.546692 8.798058 3.730534 4.831351 7.734792 22 C 7.267449 9.521025 4.876107 3.508416 8.349196 23 C 7.183844 9.395813 5.084074 2.596180 8.167874 24 C 6.360015 8.524323 4.251149 3.510384 7.338148 25 C 5.529896 7.716276 2.869895 4.834215 6.639073 26 C 3.992986 4.269062 4.441252 11.391821 4.588738 27 C 4.337729 4.299933 5.229808 11.616516 4.657416 28 C 5.409856 4.843595 6.578824 12.948293 5.485593 29 C 6.105402 5.329301 7.232185 14.004279 6.177822 30 C 5.865859 5.300301 6.687907 13.826441 6.125330 31 C 4.877341 4.790546 5.350033 12.581655 5.380488 32 H 2.098653 2.150887 6.342566 9.668369 1.080393 33 H 3.230942 2.148473 6.123134 12.269105 3.147819 34 H 3.129869 4.877412 2.022424 8.195958 4.236947 35 H 5.104746 6.116852 3.321372 10.946503 6.145161 36 H 6.937640 8.959707 3.349790 7.703360 8.244728 37 H 6.914170 9.121147 4.065873 5.637945 8.130531 38 H 8.100125 10.338038 5.836058 3.484396 9.154067 39 H 6.617105 8.667249 4.894932 3.488187 7.469959 40 H 5.112332 7.186960 2.519854 5.651267 6.191158 41 H 4.123063 4.348323 5.000852 10.845264 4.441729 42 H 7.043490 6.038068 8.307888 15.016286 6.988921 43 H 6.663143 5.991965 7.431988 14.713483 6.904799 44 H 3.259689 3.979182 4.039594 10.910065 4.128344 45 H 2.505328 4.191846 2.721883 9.138407 3.742935 46 H 5.560427 6.838998 2.977354 9.626443 6.552733 47 H 6.608836 7.847484 3.469547 10.534313 7.683993 48 H 6.029783 6.830681 4.176135 11.320611 6.891659 11 12 13 14 15 11 C 0.000000 12 C 2.527950 0.000000 13 C 3.332449 1.550344 0.000000 14 C 4.759050 2.549634 1.560147 0.000000 15 C 5.823712 3.914611 2.549676 1.534609 0.000000 16 C 5.431826 2.957610 2.520205 1.506458 2.483130 17 C 7.217031 4.767463 4.816079 3.913969 4.676853 18 C 6.663897 4.354037 4.274249 3.671318 4.348242 19 C 10.371945 8.931536 8.948306 8.928421 9.264245 20 C 7.378466 5.329669 5.293573 4.938903 5.481462 21 C 8.366099 6.360211 6.528518 6.144516 6.770907 22 C 9.246783 7.440182 7.599506 7.344524 7.885693 23 C 9.244535 7.633439 7.637996 7.541677 7.926766 24 C 8.359975 6.801180 6.617538 6.604013 6.866734 25 C 7.380989 5.604278 5.359915 5.240837 5.555594 26 C 3.207769 2.504838 1.524125 2.531365 3.009514 27 C 3.566213 3.561945 2.535670 3.626166 3.682431 28 C 4.202860 4.692114 3.806559 4.772691 4.694656 29 C 4.527682 5.047755 4.346669 5.123125 5.147980 30 C 4.245347 4.364860 3.842899 4.415398 4.688895 31 C 3.592022 3.090414 2.554250 3.111654 3.648569 32 H 3.129176 4.453561 5.177947 6.604168 7.551029 33 H 1.081638 2.862170 3.525234 4.820036 5.838257 34 H 4.268174 2.617172 1.931368 2.542347 3.115436 35 H 4.899059 2.768172 2.165752 1.093438 2.161172 36 H 8.144387 5.726742 5.874823 4.950004 5.676630 37 H 8.604194 6.503958 6.807638 6.302819 7.046751 38 H 10.086173 8.299587 8.559380 8.276499 8.867708 39 H 8.611761 7.267396 6.968873 7.086062 7.210893 40 H 6.826209 5.123383 4.647500 4.615475 4.777065 41 H 3.852428 3.808635 2.735676 3.877602 3.826711 42 H 5.350828 6.092235 5.429496 6.175717 6.118644 43 H 4.912100 5.041886 4.687580 5.084763 5.405466 44 H 2.749884 1.091714 2.187047 2.820370 4.241746 45 H 3.314606 1.091734 2.179433 2.759252 4.183062 46 H 5.976971 4.191273 2.763274 2.162487 1.091729 47 H 6.788936 4.714114 3.502610 2.171750 1.092282 48 H 5.789966 4.240943 2.810018 2.172821 1.092344 16 17 18 19 20 16 C 0.000000 17 C 2.431225 0.000000 18 C 2.224326 1.366792 0.000000 19 C 7.738785 6.610339 5.704375 0.000000 20 C 3.595243 2.535369 1.474347 4.230146 0.000000 21 C 4.715677 3.026646 2.502200 3.722158 1.400359 22 C 5.972604 4.403781 3.774366 2.455485 2.420745 23 C 6.316360 5.196990 4.265654 1.438740 2.791408 24 C 5.538653 4.937066 3.764293 2.456739 2.420160 25 C 4.154405 3.756656 2.486498 3.724480 1.399694 26 C 3.861804 6.239040 5.765247 10.338109 6.787093 27 C 4.890952 7.260877 6.598757 10.626163 7.435924 28 C 6.141538 8.545126 7.948735 11.975971 8.817779 29 C 6.575851 8.974673 8.567224 12.992471 9.585165 30 C 5.853133 8.174717 7.947996 12.765658 9.097052 31 C 4.503956 6.809055 6.585118 11.501920 7.754380 32 H 6.765755 7.991054 7.080345 8.916749 7.170405 33 H 5.696634 7.611671 7.196616 11.279566 8.062202 34 H 2.528591 4.285704 3.268309 7.143943 3.860277 35 H 2.120283 4.255421 4.326950 9.806488 5.702600 36 H 3.490189 1.079662 2.208093 6.599475 2.933933 37 H 4.816923 2.738466 2.723892 4.589852 2.159441 38 H 6.862723 5.072289 4.650825 2.670651 3.405996 39 H 6.184789 5.877416 4.636219 2.672978 3.405224 40 H 3.772434 4.022455 2.682868 4.600868 2.148858 41 H 4.930426 7.192795 6.354452 9.898611 7.006914 42 H 7.641632 10.041639 9.645826 14.019009 10.659243 43 H 6.484447 8.710264 8.627405 13.634689 9.850186 44 H 3.355900 5.087011 4.950214 9.821029 6.067575 45 H 2.563499 3.921630 3.498913 8.053568 4.422704 46 H 2.756503 4.794366 4.182060 8.567614 5.079194 47 H 2.695630 4.490971 4.397156 9.430622 5.583717 48 H 3.437221 5.710049 5.403100 10.240988 6.527663 21 22 23 24 25 21 C 0.000000 22 C 1.385788 0.000000 23 C 2.407501 1.399488 0.000000 24 C 2.788884 2.426157 1.398528 0.000000 25 C 2.415424 2.790456 2.408545 1.386986 0.000000 26 C 8.044434 9.095470 9.064190 7.973125 6.756252 27 C 8.753852 9.675474 9.448783 8.244834 7.149401 28 C 10.135689 11.061913 10.818833 9.597333 8.521584 29 C 10.861258 11.886413 11.772781 10.610239 9.454697 30 C 10.304716 11.426527 11.473678 10.407191 9.167048 31 C 8.940241 10.082634 10.184113 9.165585 7.896778 32 H 7.961700 8.408664 8.118209 7.335811 6.827810 33 H 9.075002 10.042273 10.100476 9.201397 8.140947 34 H 5.179312 6.061296 5.892175 4.776186 3.600922 35 H 6.795410 8.067678 8.396245 7.547305 6.171009 36 H 2.926335 4.245274 5.259186 5.273746 4.277942 37 H 1.084938 2.136613 3.387703 3.873564 3.401756 38 H 2.150566 1.084111 2.154328 3.406002 3.874505 39 H 3.873022 3.406193 2.153446 1.084174 2.151068 40 H 3.395327 3.874256 3.393777 2.146848 1.083841 41 H 8.346494 9.153623 8.793068 7.534046 6.539568 42 H 11.940965 12.956732 12.817507 11.635937 10.500279 43 H 11.006878 12.180666 12.314153 11.297435 10.025486 44 H 7.011849 8.171646 8.493362 7.735849 6.502236 45 H 5.355881 6.449184 6.739687 6.027235 4.843540 46 H 6.436141 7.422240 7.293200 6.136544 4.904593 47 H 6.783902 7.937060 8.079342 7.112030 5.799780 48 H 7.831459 8.933375 8.926155 7.815322 6.532471 26 27 28 29 30 26 C 0.000000 27 C 1.394056 0.000000 28 C 2.403961 1.386737 0.000000 29 C 2.823013 2.431740 1.385782 0.000000 30 C 2.443666 2.791828 2.383568 1.391259 0.000000 31 C 1.394736 2.381869 2.720332 2.392719 1.384483 32 H 5.561085 5.491729 6.290931 7.073268 7.127415 33 H 3.025862 3.477226 3.845896 3.854065 3.441869 34 H 3.200842 3.614402 5.000809 5.882622 5.640010 35 H 2.739639 4.020580 4.968947 5.018578 4.062142 36 H 7.290248 8.334779 9.612316 10.008167 9.161742 37 H 8.326750 9.174395 10.537366 11.146125 10.466033 38 H 10.068258 10.692981 12.079233 12.871913 12.365421 39 H 8.214216 8.304625 9.610289 10.718216 10.654887 40 H 5.948355 6.226271 7.579576 8.565280 8.370743 41 H 2.149471 1.082326 2.148154 3.406216 3.873997 42 H 3.905934 3.404238 2.143490 1.083268 2.166898 43 H 3.409171 3.874848 3.382537 2.167477 1.083678 44 H 2.731887 3.969683 4.893910 4.944069 4.014660 45 H 3.456419 4.471084 5.687014 6.108211 5.410830 46 H 3.347798 3.699975 4.810663 5.526514 5.297425 47 H 4.011273 4.738239 5.668263 6.002110 5.446058 48 H 2.670306 3.183835 3.949754 4.293863 3.923360 31 32 33 34 35 31 C 0.000000 32 H 6.419919 0.000000 33 H 2.994994 4.162134 0.000000 34 H 4.436605 4.862740 4.853696 0.000000 35 H 2.791712 7.123730 4.752338 3.541617 0.000000 36 H 7.800707 8.811723 8.543077 5.324773 5.198763 37 H 9.084026 8.427875 9.245108 5.706741 6.799428 38 H 11.008518 9.174171 10.884491 7.084059 8.937095 39 H 9.484754 7.372388 9.481410 5.053544 8.092494 40 H 7.155898 6.441653 7.549603 2.812074 5.629386 41 H 3.371346 5.129631 4.044551 3.178733 4.515336 42 H 3.388395 7.837266 4.615156 6.934835 6.026394 43 H 2.133567 7.926511 3.978840 6.557982 4.529003 44 H 2.784720 5.162903 2.716199 3.615009 2.594482 45 H 4.093645 4.588572 3.807870 2.507305 3.087932 46 H 4.291130 7.284975 6.152108 2.666619 3.062126 47 H 4.448247 8.524482 6.769466 3.942372 2.519698 48 H 3.119203 7.774686 5.646004 3.759945 2.484479 36 37 38 39 40 36 H 0.000000 37 H 2.311226 0.000000 38 H 4.712601 2.467160 0.000000 39 H 6.287802 4.957655 4.297396 0.000000 40 H 4.745523 4.295098 4.958325 2.482331 0.000000 41 H 8.269604 8.880030 10.194159 7.488961 5.568949 42 H 11.070456 12.229253 13.946344 11.705432 9.591764 43 H 9.645011 11.081864 13.085918 11.599901 9.274081 44 H 5.976676 7.008381 8.974098 8.264928 6.073396 45 H 4.830563 5.460740 7.270396 6.601604 4.534662 46 H 5.806187 6.870762 8.450483 6.365383 4.017874 47 H 5.382713 6.972603 8.872067 7.529418 5.132069 48 H 6.707573 8.108875 9.925642 8.083245 5.689158 41 42 43 44 45 41 H 0.000000 42 H 4.286296 0.000000 43 H 4.957111 2.532086 0.000000 44 H 4.462014 5.940637 4.487878 0.000000 45 H 4.550976 7.163083 6.057524 1.779579 0.000000 46 H 3.529734 6.491256 6.133837 4.755063 4.368546 47 H 4.903975 6.924827 6.030510 4.929735 4.843082 48 H 3.523687 5.198149 4.634623 4.446741 4.747260 46 47 48 46 H 0.000000 47 H 1.777307 0.000000 48 H 1.775016 1.773752 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367468 0.0723453 0.0649554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0993710569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.004229 0.001456 -0.001217 Rot= 1.000000 -0.000040 -0.000051 0.000099 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 2201 1157. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102066 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021933 -0.000033504 -0.000010697 2 9 0.000037466 -0.000024596 -0.000018247 3 9 0.000069881 -0.000017212 -0.000035986 4 8 0.000042028 -0.000043671 0.000018598 5 7 0.000095987 0.000123234 -0.000049404 6 7 -0.000021862 -0.000062208 0.000087105 7 7 0.000044849 0.000083089 -0.000056458 8 7 0.000045558 -0.000032077 -0.000012030 9 7 0.000001187 -0.000019345 0.000075601 10 6 -0.000122689 -0.000045930 -0.000022064 11 6 0.000004867 -0.000047865 -0.000013585 12 6 -0.000058430 -0.000059492 0.000021580 13 6 0.000000340 0.000069110 -0.000043516 14 6 -0.000088875 -0.000037621 -0.000024284 15 6 0.000047838 0.000008403 -0.000000521 16 6 -0.000002516 0.000056683 0.000012337 17 6 0.000002199 0.000042213 -0.000009337 18 6 -0.000008654 -0.000015506 -0.000016922 19 6 0.000029945 0.000029622 -0.000138673 20 6 -0.000010684 -0.000007154 0.000004696 21 6 -0.000035100 0.000024675 0.000010320 22 6 0.000017941 -0.000018917 0.000046894 23 6 -0.000065892 0.000015754 0.000041874 24 6 0.000075241 -0.000034657 -0.000004612 25 6 0.000012984 -0.000000575 -0.000012460 26 6 -0.000008864 0.000023960 0.000045775 27 6 0.000012089 0.000023483 -0.000023408 28 6 -0.000052574 0.000013650 0.000066214 29 6 -0.000026845 -0.000003396 0.000006774 30 6 0.000000604 0.000009679 -0.000026873 31 6 -0.000014138 0.000009053 0.000049415 32 1 -0.000014003 0.000001585 -0.000001377 33 1 -0.000009248 0.000006080 0.000025733 34 1 0.000013343 -0.000004782 0.000015930 35 1 -0.000005357 -0.000037161 0.000009217 36 1 0.000000369 0.000000314 -0.000000642 37 1 0.000008103 -0.000013751 -0.000002347 38 1 -0.000011317 0.000003761 -0.000009635 39 1 -0.000005868 0.000005180 -0.000006184 40 1 0.000003007 -0.000001163 0.000006732 41 1 0.000006388 -0.000010014 -0.000009508 42 1 -0.000004188 0.000007366 -0.000004830 43 1 0.000009088 0.000000442 -0.000005497 44 1 0.000020500 -0.000004988 0.000025451 45 1 -0.000001618 0.000009413 -0.000013014 46 1 -0.000010478 -0.000013712 -0.000003764 47 1 0.000001596 0.000014570 -0.000001106 48 1 -0.000002266 0.000007978 0.000006735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138673 RMS 0.000036167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118112 RMS 0.000022015 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= -3.51D-07 DEPred=-6.72D-07 R= 5.23D-01 Trust test= 5.23D-01 RLast= 1.14D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00118 0.00299 0.00313 0.00750 0.00983 Eigenvalues --- 0.01086 0.01105 0.01244 0.01504 0.01604 Eigenvalues --- 0.01688 0.01751 0.01795 0.01907 0.02097 Eigenvalues --- 0.02104 0.02151 0.02157 0.02186 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02211 0.02216 Eigenvalues --- 0.02232 0.02235 0.02244 0.02259 0.02266 Eigenvalues --- 0.02269 0.02364 0.02454 0.02524 0.02554 Eigenvalues --- 0.02880 0.03410 0.04443 0.04781 0.05005 Eigenvalues --- 0.05452 0.05592 0.05672 0.05674 0.05864 Eigenvalues --- 0.06992 0.07391 0.08028 0.09462 0.12686 Eigenvalues --- 0.15603 0.15971 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16045 0.16068 0.16289 0.17385 Eigenvalues --- 0.18790 0.19036 0.20858 0.22031 0.22304 Eigenvalues --- 0.22722 0.23057 0.23415 0.23572 0.23733 Eigenvalues --- 0.24097 0.24576 0.24620 0.24771 0.24992 Eigenvalues --- 0.25001 0.25008 0.25206 0.25697 0.25969 Eigenvalues --- 0.26556 0.28260 0.29024 0.29341 0.30478 Eigenvalues --- 0.30842 0.33069 0.34445 0.34512 0.34536 Eigenvalues --- 0.34631 0.34679 0.34895 0.35064 0.35370 Eigenvalues --- 0.35456 0.35492 0.35524 0.35547 0.35596 Eigenvalues --- 0.35636 0.35751 0.35866 0.36052 0.37310 Eigenvalues --- 0.38722 0.39452 0.39849 0.41963 0.42532 Eigenvalues --- 0.43107 0.43312 0.45598 0.45789 0.46160 Eigenvalues --- 0.46726 0.46875 0.47022 0.47211 0.47453 Eigenvalues --- 0.47847 0.48122 0.48621 0.50284 0.52712 Eigenvalues --- 0.53079 0.54015 0.54132 0.56495 0.60003 Eigenvalues --- 0.64443 0.68225 1.29795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.43312519D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96013 0.44563 -0.22725 -0.28912 0.01668 RFO-DIIS coefs: 0.04115 0.02690 0.02860 -0.00272 Iteration 1 RMS(Cart)= 0.00122997 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28148 0.00000 0.00004 -0.00004 0.00000 3.28149 R2 3.24643 -0.00001 -0.00004 0.00001 -0.00003 3.24641 R3 2.56053 -0.00005 -0.00001 -0.00003 -0.00004 2.56049 R4 2.53396 0.00008 -0.00002 0.00006 0.00004 2.53399 R5 2.65090 0.00008 -0.00005 0.00010 0.00004 2.65094 R6 1.83824 0.00002 -0.00004 0.00003 -0.00001 1.83823 R7 2.54699 -0.00004 0.00013 -0.00016 -0.00003 2.54696 R8 2.54566 -0.00001 -0.00004 0.00005 0.00001 2.54567 R9 2.73435 0.00003 0.00012 -0.00005 0.00007 2.73442 R10 2.49302 -0.00002 0.00001 -0.00003 -0.00002 2.49300 R11 2.56908 0.00005 0.00001 0.00004 0.00005 2.56913 R12 2.49070 -0.00001 0.00015 -0.00015 -0.00000 2.49070 R13 2.45753 0.00003 0.00001 0.00002 0.00003 2.45756 R14 2.60991 0.00000 0.00006 -0.00004 0.00002 2.60992 R15 2.18724 0.00006 0.00001 0.00001 0.00003 2.18727 R16 2.04165 -0.00001 0.00005 -0.00005 -0.00001 2.04164 R17 2.04400 -0.00001 0.00000 -0.00002 -0.00002 2.04398 R18 2.92973 -0.00002 0.00020 -0.00015 0.00005 2.92977 R19 2.06304 -0.00003 -0.00004 -0.00001 -0.00005 2.06299 R20 2.06308 -0.00002 -0.00003 0.00000 -0.00002 2.06305 R21 2.94825 0.00005 0.00013 -0.00000 0.00013 2.94838 R22 2.88018 -0.00003 0.00012 -0.00011 0.00001 2.88018 R23 2.89999 -0.00002 0.00001 -0.00004 -0.00003 2.89996 R24 2.84679 -0.00002 0.00011 -0.00013 -0.00002 2.84677 R25 2.06630 -0.00002 -0.00005 0.00000 -0.00005 2.06625 R26 2.06307 -0.00000 0.00000 -0.00001 -0.00000 2.06307 R27 2.06411 -0.00001 -0.00004 0.00001 -0.00003 2.06408 R28 2.06423 -0.00001 0.00003 -0.00003 0.00000 2.06423 R29 2.58286 0.00001 -0.00000 0.00002 0.00002 2.58288 R30 2.04027 0.00000 0.00003 -0.00002 0.00001 2.04028 R31 2.78611 0.00002 -0.00002 0.00005 0.00003 2.78614 R32 2.71883 -0.00002 -0.00007 0.00001 -0.00006 2.71876 R33 2.64630 0.00002 0.00009 -0.00002 0.00007 2.64636 R34 2.64504 0.00004 0.00012 -0.00004 0.00008 2.64512 R35 2.61876 0.00002 -0.00006 0.00006 -0.00000 2.61876 R36 2.05024 -0.00001 -0.00000 -0.00001 -0.00002 2.05022 R37 2.64465 0.00002 0.00012 -0.00005 0.00006 2.64471 R38 2.04867 -0.00001 0.00002 -0.00002 -0.00000 2.04867 R39 2.64283 0.00001 0.00007 -0.00003 0.00004 2.64288 R40 2.62102 0.00001 -0.00007 0.00005 -0.00001 2.62101 R41 2.04879 -0.00001 0.00003 -0.00003 0.00001 2.04880 R42 2.04816 -0.00001 0.00000 -0.00001 -0.00001 2.04815 R43 2.63438 0.00002 0.00002 -0.00000 0.00002 2.63441 R44 2.63567 -0.00002 0.00001 -0.00002 -0.00001 2.63565 R45 2.62055 -0.00002 0.00005 -0.00004 0.00000 2.62055 R46 2.04530 0.00001 -0.00000 0.00001 0.00001 2.04531 R47 2.61875 0.00002 0.00004 -0.00000 0.00003 2.61878 R48 2.62910 -0.00002 -0.00002 -0.00000 -0.00003 2.62907 R49 2.04708 0.00001 0.00002 0.00000 0.00002 2.04710 R50 2.61629 0.00002 0.00000 0.00002 0.00002 2.61631 R51 2.04786 -0.00000 0.00000 -0.00001 -0.00001 2.04785 A1 1.56144 -0.00001 0.00013 -0.00013 -0.00000 1.56144 A2 1.87447 0.00002 -0.00018 0.00022 0.00004 1.87451 A3 1.91372 0.00007 -0.00026 0.00034 0.00008 1.91380 A4 2.10590 -0.00008 0.00018 -0.00031 -0.00013 2.10577 A5 2.26102 0.00001 0.00009 -0.00005 0.00004 2.26106 A6 1.78892 -0.00009 0.00051 -0.00061 -0.00010 1.78882 A7 1.78663 -0.00008 0.00039 -0.00046 -0.00007 1.78656 A8 1.95577 -0.00003 -0.00002 -0.00005 -0.00007 1.95570 A9 2.00842 0.00009 -0.00056 0.00067 0.00010 2.00852 A10 2.12356 -0.00005 0.00029 -0.00035 -0.00007 2.12349 A11 2.15119 -0.00004 0.00028 -0.00031 -0.00004 2.15115 A12 1.92704 0.00000 -0.00008 0.00007 -0.00001 1.92703 A13 2.14268 -0.00001 -0.00008 0.00003 -0.00005 2.14263 A14 2.21345 0.00001 0.00016 -0.00010 0.00006 2.21351 A15 1.94502 -0.00007 0.00006 -0.00017 -0.00010 1.94492 A16 1.90725 0.00001 0.00015 -0.00011 0.00004 1.90729 A17 1.85617 0.00003 0.00005 0.00001 0.00006 1.85623 A18 1.92931 0.00003 -0.00000 0.00011 0.00011 1.92942 A19 1.91882 0.00002 -0.00008 0.00006 -0.00002 1.91881 A20 1.90557 -0.00002 -0.00018 0.00010 -0.00009 1.90548 A21 1.91594 0.00001 0.00006 -0.00009 -0.00003 1.91592 A22 1.93096 -0.00002 0.00002 -0.00005 -0.00003 1.93093 A23 1.86453 0.00001 -0.00000 0.00007 0.00006 1.86459 A24 1.92173 0.00001 0.00000 0.00000 0.00000 1.92173 A25 1.90445 -0.00004 0.00001 -0.00006 -0.00005 1.90440 A26 1.92529 0.00002 -0.00009 0.00013 0.00004 1.92533 A27 1.93636 0.00000 -0.00007 0.00003 -0.00003 1.93633 A28 1.92899 -0.00004 0.00013 -0.00036 -0.00023 1.92876 A29 1.88696 0.00003 -0.00007 0.00020 0.00013 1.88709 A30 1.91070 0.00004 0.00019 -0.00002 0.00017 1.91086 A31 1.91107 -0.00002 -0.00011 0.00009 -0.00003 1.91104 A32 1.88896 -0.00000 -0.00007 0.00006 -0.00001 1.88895 A33 1.91460 0.00003 -0.00005 0.00014 0.00009 1.91469 A34 1.92679 -0.00002 -0.00003 -0.00007 -0.00010 1.92669 A35 1.92820 -0.00002 0.00005 -0.00008 -0.00003 1.92817 A36 1.90126 -0.00000 0.00000 -0.00001 -0.00000 1.90125 A37 1.89757 0.00000 0.00003 0.00003 0.00006 1.89763 A38 1.89488 0.00001 -0.00000 -0.00001 -0.00001 1.89487 A39 1.98728 0.00002 -0.00009 0.00013 0.00004 1.98732 A40 2.13160 -0.00001 0.00007 0.00000 0.00007 2.13167 A41 2.16412 -0.00001 0.00003 -0.00013 -0.00010 2.16402 A42 1.92617 0.00002 -0.00014 0.00013 -0.00001 1.92616 A43 2.11196 -0.00001 0.00007 -0.00007 -0.00000 2.11195 A44 2.24475 -0.00001 0.00006 -0.00006 0.00001 2.24476 A45 1.99404 -0.00000 0.00012 -0.00008 0.00004 1.99408 A46 2.08459 0.00000 -0.00006 0.00004 -0.00002 2.08457 A47 2.20445 -0.00000 -0.00006 0.00004 -0.00002 2.20443 A48 2.11173 0.00000 -0.00003 0.00003 -0.00000 2.11173 A49 2.09054 -0.00001 -0.00005 0.00001 -0.00004 2.09050 A50 2.08091 0.00000 0.00008 -0.00004 0.00004 2.08095 A51 2.10573 -0.00001 -0.00005 0.00002 -0.00003 2.10570 A52 2.09660 0.00001 0.00008 -0.00003 0.00005 2.09665 A53 2.08067 0.00000 -0.00002 0.00000 -0.00002 2.08065 A54 2.08777 -0.00001 -0.00004 -0.00000 -0.00004 2.08772 A55 2.10476 -0.00001 -0.00005 0.00001 -0.00004 2.10472 A56 2.09062 0.00002 0.00009 -0.00001 0.00008 2.09070 A57 2.09078 0.00001 -0.00003 0.00001 -0.00002 2.09076 A58 2.09371 -0.00005 -0.00007 -0.00001 -0.00008 2.09362 A59 2.09870 0.00004 0.00011 -0.00000 0.00010 2.09880 A60 2.08897 -0.00003 -0.00007 -0.00001 -0.00008 2.08889 A61 2.09050 0.00002 0.00009 -0.00001 0.00009 2.09059 A62 2.10371 0.00000 -0.00002 0.00001 -0.00001 2.10370 A63 2.10422 0.00001 -0.00002 0.00003 0.00001 2.10423 A64 2.08177 -0.00000 0.00007 -0.00005 0.00002 2.08178 A65 2.09718 -0.00001 -0.00005 0.00002 -0.00002 2.09715 A66 2.10490 0.00003 0.00008 -0.00002 0.00006 2.10496 A67 2.13013 -0.00002 -0.00002 -0.00001 -0.00003 2.13010 A68 2.04758 -0.00000 -0.00004 0.00002 -0.00002 2.04756 A69 2.08826 0.00000 0.00003 -0.00001 0.00002 2.08827 A70 2.09309 0.00001 -0.00004 0.00005 0.00000 2.09309 A71 2.10180 -0.00001 0.00001 -0.00003 -0.00002 2.10177 A72 2.07044 -0.00001 0.00002 -0.00003 -0.00001 2.07043 A73 2.07322 0.00001 0.00002 0.00001 0.00003 2.07325 A74 2.13953 0.00000 -0.00004 0.00002 -0.00002 2.13950 A75 2.06394 0.00000 0.00003 -0.00001 0.00002 2.06396 A76 2.09421 0.00001 -0.00003 0.00002 -0.00000 2.09421 A77 2.12504 -0.00001 -0.00000 -0.00002 -0.00002 2.12502 A78 2.07844 -0.00001 -0.00002 -0.00000 -0.00002 2.07842 A79 2.12544 -0.00001 0.00001 -0.00002 -0.00001 2.12542 A80 2.07931 0.00001 0.00001 0.00003 0.00003 2.07934 A81 2.07996 -0.00002 -0.00003 -0.00000 -0.00004 2.07992 A82 2.05453 0.00001 -0.00001 0.00002 0.00001 2.05454 A83 2.14862 0.00001 0.00005 -0.00002 0.00003 2.14865 A84 3.14150 -0.00012 -0.00097 -0.00077 -0.00174 3.13976 A85 3.14332 0.00002 -0.00056 0.00152 0.00096 3.14429 D1 -0.00141 0.00002 0.00035 -0.00000 0.00035 -0.00106 D2 3.12015 0.00002 0.00038 0.00022 0.00060 3.12075 D3 0.00793 -0.00002 -0.00027 -0.00011 -0.00038 0.00755 D4 -3.10944 -0.00001 -0.00007 -0.00005 -0.00012 -3.10956 D5 1.16830 0.00001 0.00028 0.00009 0.00037 1.16867 D6 -0.95611 0.00000 0.00022 0.00018 0.00040 -0.95571 D7 -3.05214 -0.00002 0.00032 0.00001 0.00033 -3.05181 D8 0.00800 -0.00000 -0.00018 0.00015 -0.00003 0.00798 D9 3.07996 -0.00001 0.00003 -0.00009 -0.00006 3.07990 D10 -0.00999 0.00000 0.00015 -0.00016 -0.00001 -0.01000 D11 3.13642 0.00001 0.00013 0.00003 0.00016 3.13658 D12 -3.07388 0.00001 -0.00008 0.00012 0.00004 -3.07384 D13 0.07253 0.00002 -0.00010 0.00031 0.00021 0.07273 D14 -1.58633 -0.00000 -0.00019 0.00000 -0.00018 -1.58651 D15 2.55951 -0.00000 -0.00033 0.00005 -0.00028 2.55923 D16 0.50468 -0.00000 -0.00022 -0.00001 -0.00023 0.50446 D17 1.47018 -0.00001 0.00005 -0.00028 -0.00023 1.46995 D18 -0.66717 -0.00001 -0.00009 -0.00023 -0.00032 -0.66749 D19 -2.72200 -0.00001 0.00002 -0.00029 -0.00027 -2.72227 D20 -0.00374 0.00001 0.00016 -0.00011 0.00005 -0.00369 D21 3.13126 0.00000 0.00001 0.00002 0.00003 3.13129 D22 -0.00199 -0.00001 -0.00007 0.00002 -0.00005 -0.00204 D23 -3.13687 -0.00000 0.00008 -0.00011 -0.00003 -3.13690 D24 0.00707 0.00000 -0.00005 0.00008 0.00003 0.00710 D25 -3.13958 -0.00001 -0.00002 -0.00012 -0.00014 -3.13972 D26 -0.00554 -0.00002 -0.00033 0.00011 -0.00022 -0.00576 D27 -3.12666 -0.00001 -0.00036 -0.00012 -0.00048 -3.12714 D28 0.01202 -0.00000 0.00012 -0.00020 -0.00008 0.01194 D29 3.13899 0.00000 0.00007 -0.00002 0.00005 3.13904 D30 0.92041 0.00001 0.00099 0.00001 0.00099 0.92140 D31 3.05032 0.00001 0.00106 -0.00011 0.00095 3.05127 D32 -1.11743 0.00002 0.00095 0.00001 0.00097 -1.11647 D33 3.04502 -0.00000 0.00122 -0.00018 0.00105 3.04607 D34 -1.10825 -0.00001 0.00129 -0.00029 0.00100 -1.10725 D35 1.00718 -0.00000 0.00119 -0.00017 0.00102 1.00820 D36 -1.13314 0.00001 0.00094 0.00005 0.00100 -1.13214 D37 0.99678 0.00000 0.00101 -0.00006 0.00095 0.99772 D38 3.11221 0.00001 0.00090 0.00006 0.00097 3.11318 D39 -0.99784 -0.00001 0.00020 0.00010 0.00030 -0.99754 D40 1.12504 0.00001 0.00049 -0.00015 0.00034 1.12538 D41 -3.09363 -0.00001 0.00043 -0.00016 0.00027 -3.09336 D42 -3.11884 -0.00002 0.00011 0.00025 0.00035 -3.11848 D43 -0.99596 0.00000 0.00039 0.00000 0.00039 -0.99557 D44 1.06856 -0.00001 0.00033 -0.00001 0.00032 1.06888 D45 1.06142 0.00001 0.00015 0.00023 0.00039 1.06181 D46 -3.09888 0.00002 0.00044 -0.00001 0.00042 -3.09846 D47 -1.03437 0.00001 0.00038 -0.00002 0.00036 -1.03401 D48 -0.03141 0.00000 0.00027 0.00004 0.00031 -0.03110 D49 -3.13583 0.00000 0.00003 0.00017 0.00019 -3.13564 D50 2.03884 -0.00000 0.00035 -0.00006 0.00028 2.03913 D51 -1.06558 -0.00000 0.00010 0.00006 0.00017 -1.06541 D52 -2.13108 0.00001 0.00030 -0.00002 0.00028 -2.13080 D53 1.04769 0.00001 0.00005 0.00011 0.00016 1.04785 D54 1.00846 -0.00001 0.00042 0.00012 0.00054 1.00900 D55 3.10381 -0.00001 0.00037 0.00016 0.00053 3.10434 D56 -1.08322 -0.00002 0.00038 0.00005 0.00043 -1.08279 D57 -1.12511 0.00002 0.00017 0.00056 0.00074 -1.12437 D58 0.97025 0.00002 0.00012 0.00060 0.00073 0.97097 D59 3.06640 0.00001 0.00013 0.00049 0.00062 3.06702 D60 3.08984 0.00001 0.00022 0.00045 0.00067 3.09050 D61 -1.09800 0.00001 0.00017 0.00049 0.00066 -1.09734 D62 0.99816 -0.00000 0.00018 0.00038 0.00056 0.99871 D63 2.35852 -0.00000 -0.00129 -0.00006 -0.00135 2.35717 D64 -0.80517 -0.00000 -0.00126 0.00019 -0.00107 -0.80624 D65 -1.78670 -0.00000 -0.00116 -0.00027 -0.00143 -1.78813 D66 1.33279 -0.00001 -0.00113 -0.00002 -0.00115 1.33164 D67 0.29523 -0.00001 -0.00124 -0.00013 -0.00137 0.29386 D68 -2.86846 -0.00001 -0.00121 0.00011 -0.00109 -2.86956 D69 -0.01285 0.00002 0.00015 0.00019 0.00034 -0.01250 D70 -3.13864 0.00001 0.00020 0.00000 0.00020 -3.13843 D71 3.10218 0.00000 -0.00007 0.00013 0.00006 3.10224 D72 -0.02361 -0.00000 -0.00002 -0.00006 -0.00008 -0.02369 D73 2.85257 -0.00000 0.00017 -0.00008 0.00009 2.85265 D74 -0.29151 -0.00000 0.00012 0.00000 0.00013 -0.29138 D75 -0.30557 0.00000 0.00012 0.00012 0.00023 -0.30534 D76 2.83354 0.00001 0.00007 0.00020 0.00027 2.83381 D77 3.12622 0.00000 -0.00006 0.00009 0.00003 3.12625 D78 -0.03614 0.00000 0.00004 0.00007 0.00011 -0.03603 D79 -0.01290 0.00000 -0.00002 0.00001 -0.00001 -0.01291 D80 3.10793 0.00000 0.00008 -0.00001 0.00007 3.10800 D81 -3.12962 -0.00000 0.00003 -0.00007 -0.00004 -3.12966 D82 0.00513 -0.00000 -0.00002 -0.00003 -0.00005 0.00508 D83 0.00953 -0.00000 -0.00001 0.00001 -0.00000 0.00953 D84 -3.13890 0.00000 -0.00006 0.00005 -0.00001 -3.13891 D85 0.00698 0.00000 0.00001 0.00002 0.00003 0.00701 D86 3.13863 0.00000 0.00008 -0.00005 0.00003 3.13866 D87 -3.11403 -0.00000 -0.00008 0.00003 -0.00005 -3.11408 D88 0.01762 -0.00000 -0.00002 -0.00003 -0.00005 0.01757 D89 3.14045 -0.00000 0.00008 -0.00014 -0.00006 3.14039 D90 0.00239 -0.00000 0.00001 -0.00005 -0.00004 0.00235 D91 0.00872 -0.00000 0.00002 -0.00007 -0.00006 0.00866 D92 -3.12934 -0.00000 -0.00005 0.00001 -0.00004 -3.12938 D93 3.13943 0.00000 -0.00010 0.00015 0.00005 3.13948 D94 0.00052 0.00000 -0.00002 0.00007 0.00005 0.00057 D95 -0.00570 0.00000 -0.00004 0.00007 0.00003 -0.00567 D96 3.13858 0.00000 0.00005 -0.00002 0.00003 3.13861 D97 -0.00033 -0.00000 0.00004 -0.00004 -0.00001 -0.00034 D98 -3.13502 -0.00000 0.00009 -0.00008 0.00000 -3.13502 D99 3.13855 0.00000 -0.00005 0.00004 -0.00001 3.13855 D100 0.00386 -0.00000 0.00000 -0.00000 0.00000 0.00386 D101 -3.10696 -0.00000 -0.00002 -0.00004 -0.00007 -3.10703 D102 0.02416 0.00000 -0.00001 0.00008 0.00007 0.02423 D103 -0.00083 -0.00000 0.00021 -0.00016 0.00004 -0.00078 D104 3.13029 0.00000 0.00022 -0.00004 0.00018 3.13047 D105 -0.02396 -0.00000 0.00020 -0.00016 0.00004 -0.02392 D106 3.10445 0.00000 -0.00006 0.00011 0.00005 3.10450 D107 -3.12954 -0.00000 -0.00004 -0.00003 -0.00007 -3.12962 D108 -0.00113 0.00000 -0.00030 0.00024 -0.00007 -0.00120 D109 -3.14154 0.00000 -0.00011 0.00012 0.00001 -3.14153 D110 0.00233 -0.00000 0.00003 -0.00005 -0.00002 0.00231 D111 0.01058 -0.00000 -0.00012 -0.00000 -0.00013 0.01045 D112 -3.12874 -0.00001 0.00001 -0.00017 -0.00016 -3.12889 D113 -3.14112 0.00000 -0.00005 0.00003 -0.00002 -3.14114 D114 -0.00108 -0.00000 0.00008 -0.00010 -0.00002 -0.00110 D115 -0.00180 0.00000 -0.00019 0.00019 0.00001 -0.00179 D116 3.13823 0.00000 -0.00006 0.00006 0.00001 3.13824 D117 -0.00017 -0.00000 0.00010 -0.00013 -0.00003 -0.00019 D118 3.14052 -0.00000 0.00009 -0.00010 -0.00002 3.14050 D119 -3.14017 -0.00000 -0.00003 0.00001 -0.00003 -3.14020 D120 0.00051 0.00000 -0.00004 0.00003 -0.00001 0.00050 D121 3.13024 0.00001 -0.00011 0.00018 0.00007 3.13030 D122 0.00164 -0.00000 0.00015 -0.00009 0.00006 0.00170 D123 -0.01047 0.00000 -0.00010 0.00016 0.00005 -0.01042 D124 -3.13907 -0.00000 0.00016 -0.00011 0.00005 -3.13902 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.005414 0.000006 NO RMS Displacement 0.001230 0.000004 NO Predicted change in Energy=-3.370350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965335 7.926307 6.648060 2 9 0 -2.036581 10.791442 2.893584 3 9 0 2.326514 9.576001 -0.076096 4 8 0 1.106493 8.409689 4.411463 5 7 0 1.142500 11.148033 5.065926 6 7 0 2.167951 10.868180 5.894590 7 7 0 2.747052 12.498620 4.440117 8 7 0 -0.478415 7.357384 6.488313 9 7 0 3.707653 4.249111 12.060452 10 6 0 3.103185 11.702746 5.483220 11 6 0 1.508464 12.115475 4.202885 12 6 0 -0.086014 10.386088 5.129014 13 6 0 -0.047858 9.169102 4.169258 14 6 0 -1.328511 8.297852 4.356671 15 6 0 -1.295137 7.068920 3.438202 16 6 0 -1.457838 7.850955 5.789478 17 6 0 -2.196859 7.243993 8.024706 18 6 0 -0.874815 7.013145 7.765748 19 6 0 2.937371 4.720722 11.336610 20 6 0 0.109090 6.433389 8.698246 21 6 0 -0.141327 6.389579 10.075372 22 6 0 0.780589 5.826644 10.943460 23 6 0 1.976956 5.304677 10.438568 24 6 0 2.243124 5.352783 9.066423 25 6 0 1.312178 5.914734 8.205456 26 6 0 0.046249 9.669253 2.732610 27 6 0 1.161203 9.373587 1.949741 28 6 0 1.245034 9.873223 0.658859 29 6 0 0.256994 10.668754 0.100873 30 6 0 -0.859971 10.970677 0.873396 31 6 0 -0.943149 10.469138 2.161171 32 1 0 4.074257 11.743670 5.955008 33 1 0 0.845921 12.499946 3.439249 34 1 0 1.016643 8.018290 5.297452 35 1 0 -2.197845 8.913729 4.110687 36 1 0 -2.754036 7.032623 8.925017 37 1 0 -1.054993 6.815411 10.476558 38 1 0 0.587001 5.795651 12.009696 39 1 0 3.173594 4.948658 8.683870 40 1 0 1.507873 5.950513 7.140035 41 1 0 1.959271 8.764897 2.354741 42 1 0 0.367268 11.039098 -0.911142 43 1 0 -1.665845 11.588279 0.494599 44 1 0 -0.927488 11.038297 4.887504 45 1 0 -0.182567 10.043448 6.161066 46 1 0 -0.400501 6.478592 3.645580 47 1 0 -2.176999 6.446045 3.603711 48 1 0 -1.277703 7.375659 2.389953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813281 0.000000 3 F 8.714323 5.415985 0.000000 4 O 4.670740 4.225591 4.794468 0.000000 5 N 5.454995 3.866883 5.505775 2.815697 0.000000 6 N 5.964307 5.166239 6.110970 3.061133 1.347795 7 N 7.642802 5.309366 5.395806 4.405861 2.188678 8 N 2.556162 5.209867 7.475383 2.816485 4.361144 9 N 9.345830 12.642381 13.325881 9.087545 10.153745 10 C 7.241912 5.826997 6.002687 3.997457 2.079934 11 C 6.598703 4.004333 5.042600 3.733355 1.347113 12 C 4.080259 2.994357 5.793937 2.417252 1.446992 13 C 4.025005 2.866069 4.881213 1.402818 2.477324 14 C 2.840370 2.976571 5.885770 2.438187 3.838290 15 C 3.718583 3.834516 5.634901 2.917658 5.023019 16 C 1.736487 4.167446 7.190414 2.964271 4.260987 17 C 1.717925 6.240072 9.566721 5.032545 5.928510 18 C 2.540348 6.274011 8.849364 4.138495 5.334407 19 C 8.191472 11.527295 12.417598 8.057186 9.157148 20 C 3.985493 7.569057 9.580295 4.824633 6.040658 21 C 4.699258 8.634030 10.922263 6.141479 7.027492 22 C 6.073796 9.868444 11.742154 7.031737 7.936849 23 C 6.757747 10.155779 11.354495 6.835554 7.981630 24 C 6.292817 9.273555 10.071155 5.683771 7.127431 25 C 4.976849 7.950626 9.111413 4.545491 6.105150 26 C 5.238153 2.371371 3.618996 2.351418 2.972023 27 C 6.418499 3.623116 2.345834 2.644271 3.586031 28 C 7.575501 4.075060 1.340932 4.030280 4.588888 29 C 7.795517 3.615906 2.346985 4.940265 5.066121 30 C 6.859117 2.344716 3.605599 4.789944 4.649586 31 C 5.539621 1.354955 4.061250 3.675076 3.639840 32 H 8.037937 6.900826 6.642861 4.722878 3.120969 33 H 6.763158 3.394931 4.806168 4.212280 2.135815 34 H 4.205800 4.774006 5.746063 0.972750 3.140818 35 H 2.828834 2.243469 6.199805 3.356065 4.130678 36 H 2.455169 7.142944 10.644284 6.096898 6.856542 37 H 4.420509 8.618227 11.419893 6.633183 7.271556 38 H 6.775391 10.721222 12.782148 8.052093 8.784789 39 H 7.120209 9.737118 9.943181 5.874104 7.459699 40 H 4.914814 7.350516 8.117073 3.695098 5.607998 41 H 6.586924 4.512657 2.588769 2.254664 3.700943 42 H 8.828207 4.507301 2.583911 5.982505 6.028117 43 H 7.277623 2.554902 4.507093 5.755964 5.383090 44 H 4.115442 2.294939 6.112623 3.357570 2.080559 45 H 3.530332 3.830575 6.739153 2.718815 2.043341 46 H 4.205846 4.673642 5.557106 2.566465 5.118781 47 H 3.475731 4.405277 6.604485 3.910202 5.938504 48 H 4.613327 3.535125 4.890121 3.292432 5.220059 6 7 8 9 10 6 N 0.000000 7 N 2.260351 0.000000 8 N 4.436378 6.405549 0.000000 9 N 9.176089 11.271498 7.631072 0.000000 10 C 1.319238 1.359526 5.720161 9.959019 0.000000 11 C 2.202847 1.318021 5.640062 11.333908 2.086321 12 C 2.428761 3.600505 3.342862 10.004961 3.468435 13 C 3.282293 4.355523 2.974175 10.029014 4.251461 14 C 4.604023 5.853514 2.480130 10.055024 5.701083 15 C 5.697473 6.842863 3.170714 10.359654 6.708180 16 C 4.718161 6.411136 1.300483 8.887109 5.977710 17 C 6.060007 8.056218 2.307902 7.753697 7.377676 18 C 5.255563 7.366694 1.381113 6.861733 6.559480 19 C 8.246140 10.396804 6.490420 1.157454 9.112537 20 C 5.636201 7.866228 2.466319 5.387500 6.860548 21 C 6.547485 8.798819 3.730585 4.830817 7.735921 22 C 7.268627 9.522380 4.876124 3.507703 8.350884 23 C 7.185873 9.398260 5.083991 2.596159 8.170628 24 C 6.362843 8.527581 4.251099 3.511004 7.341735 25 C 5.532546 7.719080 2.869850 4.834625 6.642240 26 C 3.992138 4.267931 4.441320 11.392650 4.587571 27 C 4.336956 4.299154 5.229919 11.617708 4.656367 28 C 5.408752 4.842177 6.578925 12.949573 5.484007 29 C 6.103990 5.327085 7.232247 14.005371 6.175727 30 C 5.864402 5.297803 6.687957 13.827251 6.123153 31 C 4.876126 4.788526 5.350061 12.582308 5.378719 32 H 2.098603 2.150888 6.344347 9.673638 1.080388 33 H 3.230963 2.148496 6.123447 12.271550 3.147790 34 H 3.131127 4.878801 2.022411 8.196732 4.238323 35 H 5.105131 6.116533 3.321409 10.946796 6.145192 36 H 6.936925 8.958427 3.349842 7.702747 8.243971 37 H 6.914241 9.121022 4.065990 5.637146 8.130800 38 H 8.100893 10.338963 5.836076 3.483221 9.155318 39 H 6.620584 8.671407 4.894854 3.489398 7.474411 40 H 5.115689 7.190468 2.519794 5.651930 6.195017 41 H 4.122849 4.348572 5.000983 10.846659 4.441495 42 H 7.041993 6.035689 8.307956 15.017468 6.986668 43 H 6.661565 5.989115 7.432031 14.714172 6.902398 44 H 3.259587 3.979314 4.038983 10.910031 4.128280 45 H 2.505220 4.191921 2.722050 9.138430 3.742848 46 H 5.560888 6.839526 2.976488 9.625881 6.553207 47 H 6.609235 7.847261 3.469388 10.534330 7.684126 48 H 6.029321 6.829828 4.175614 11.320231 6.890875 11 12 13 14 15 11 C 0.000000 12 C 2.528014 0.000000 13 C 3.332325 1.550369 0.000000 14 C 4.758815 2.549714 1.560215 0.000000 15 C 5.823456 3.914643 2.549688 1.534592 0.000000 16 C 5.431607 2.957197 2.520052 1.506445 2.483253 17 C 7.215752 4.765864 4.815467 3.913966 4.677581 18 C 6.663916 4.353311 4.273961 3.671256 4.348268 19 C 10.373725 8.931488 8.948218 8.928223 9.263531 20 C 7.379202 5.329288 5.293438 4.938846 5.481223 21 C 8.366230 6.359371 6.528144 6.144466 6.770879 22 C 9.247408 7.439578 7.599221 7.344452 7.885479 23 C 9.246091 7.633345 7.637925 7.541531 7.926176 24 C 8.362280 6.801634 6.617787 6.603921 6.865951 25 C 7.382973 5.604681 5.360177 5.240767 5.554903 26 C 3.206834 2.504815 1.524128 2.531458 3.009802 27 C 3.565838 3.562090 2.535724 3.626181 3.682473 28 C 4.202049 4.692228 3.806607 4.772707 4.694820 29 C 4.526112 5.047748 4.346683 5.123165 5.148367 30 C 4.243294 4.364749 3.842904 4.415509 4.689489 31 C 3.590186 3.090254 2.554224 3.111785 3.649135 32 H 3.129132 4.453442 5.177754 6.604411 7.551026 33 H 1.081629 2.862202 3.525093 4.819482 5.837823 34 H 4.269296 2.617383 1.931411 2.542238 3.114874 35 H 4.898612 2.768512 2.165892 1.093414 2.161119 36 H 8.142654 5.724832 5.874111 4.950021 5.677573 37 H 8.603543 6.502683 6.807070 6.302814 7.047013 38 H 10.086405 8.298726 8.558953 8.276412 8.867590 39 H 8.614821 7.268266 6.969334 7.085951 7.209861 40 H 6.828880 5.124354 4.648131 4.615430 4.776114 41 H 3.852952 3.808943 2.735768 3.877547 3.826409 42 H 5.349223 6.092238 5.429519 6.175754 6.119044 43 H 4.909742 5.041720 4.687582 5.084909 5.406184 44 H 2.750068 1.091688 2.187126 2.820043 4.241650 45 H 3.314718 1.091722 2.179432 2.759734 4.183254 46 H 5.977390 4.191421 2.763592 2.162536 1.091727 47 H 6.788526 4.714096 3.502587 2.171651 1.092266 48 H 5.789240 4.240903 2.809783 2.172786 1.092346 16 17 18 19 20 16 C 0.000000 17 C 2.431214 0.000000 18 C 2.224295 1.366803 0.000000 19 C 7.738663 6.610289 5.704299 0.000000 20 C 3.595232 2.535376 1.474360 4.230055 0.000000 21 C 4.715688 3.026626 2.502240 3.722121 1.400395 22 C 5.972598 4.403771 3.774388 2.455471 2.420752 23 C 6.316280 5.196961 4.265610 1.438708 2.791350 24 C 5.538624 4.937134 3.764319 2.456671 2.420199 25 C 4.154383 3.756719 2.486522 3.724385 1.399738 26 C 3.861726 6.238566 5.765045 10.338054 6.787015 27 C 4.890946 7.260644 6.598711 10.626252 7.435995 28 C 6.141525 8.544892 7.948690 11.976086 8.817855 29 C 6.575779 8.974270 8.567075 12.992509 9.585146 30 C 5.853030 8.174147 7.947754 12.765602 9.096941 31 C 4.503820 6.808407 6.584819 11.501800 7.754214 32 H 6.766439 7.991097 7.081663 8.920535 7.172655 33 H 5.695963 7.609860 7.196145 11.280904 8.062449 34 H 2.528468 4.285329 3.268090 7.143849 3.860177 35 H 2.120244 4.255299 4.326904 9.806412 5.702607 36 H 3.490187 1.079668 2.208111 6.599453 2.933939 37 H 4.816987 2.738452 2.723978 4.589813 2.159497 38 H 6.862708 5.072249 4.650838 2.670722 3.405996 39 H 6.184739 5.877484 4.636235 2.672973 3.405263 40 H 3.772417 4.022533 2.682891 4.600771 2.148903 41 H 4.930451 7.192710 6.354501 9.898788 7.007079 42 H 7.641568 10.041262 9.645697 14.019084 10.659247 43 H 6.484335 8.709611 8.627119 13.634594 9.850031 44 H 3.354695 5.084298 4.948627 9.820380 6.066418 45 H 2.563478 3.920137 3.498134 8.053054 4.422089 46 H 2.756382 4.794736 4.181687 8.566413 5.078500 47 H 2.696023 4.492473 4.397708 9.430336 5.583963 48 H 3.437313 5.710746 5.403045 10.240029 6.527298 21 22 23 24 25 21 C 0.000000 22 C 1.385786 0.000000 23 C 2.407498 1.399521 0.000000 24 C 2.789002 2.426277 1.398550 0.000000 25 C 2.415521 2.790522 2.408503 1.386979 0.000000 26 C 8.044104 9.095216 9.064157 7.973415 6.756555 27 C 8.753671 9.675363 9.448897 8.245275 7.149855 28 C 10.135506 11.061805 10.818966 9.597795 8.522045 29 C 10.860969 11.886206 11.772831 10.610624 9.455072 30 C 10.304333 11.426229 11.473632 10.407479 9.167327 31 C 8.939816 10.082293 10.184006 9.165802 7.896992 32 H 7.963343 8.410951 8.121675 7.340121 6.831551 33 H 9.074655 10.042431 10.101564 9.203216 8.142428 34 H 5.179007 6.061060 5.892111 4.776434 3.601219 35 H 6.795445 8.067710 8.396207 7.547308 6.171010 36 H 2.926272 4.245241 5.259175 5.273847 4.278030 37 H 1.084928 2.136591 3.387695 3.873672 3.401856 38 H 2.150539 1.084110 2.154408 3.406131 3.874571 39 H 3.873143 3.406329 2.153522 1.084177 2.151058 40 H 3.395416 3.874317 3.393739 2.146822 1.083835 41 H 8.346424 9.153618 8.793276 7.534571 6.540109 42 H 11.940694 12.956546 12.817589 11.636357 10.500681 43 H 11.006446 12.180320 12.314064 11.297682 10.025720 44 H 7.010179 8.170279 8.492615 7.735710 6.501985 45 H 5.354834 6.448287 6.739177 6.027222 4.843559 46 H 6.435629 7.421527 7.292124 6.135286 4.903435 47 H 6.784508 7.937437 8.079191 7.111534 5.799371 48 H 7.831307 8.933000 8.925355 7.814313 6.531604 26 27 28 29 30 26 C 0.000000 27 C 1.394068 0.000000 28 C 2.403982 1.386737 0.000000 29 C 2.823023 2.431742 1.385800 0.000000 30 C 2.443689 2.791838 2.383585 1.391245 0.000000 31 C 1.394728 2.381855 2.720331 2.392701 1.384494 32 H 5.559847 5.490477 6.289059 7.070915 7.125090 33 H 3.025167 3.477378 3.845716 3.852902 3.439816 34 H 3.200900 3.614539 5.000948 5.882726 5.640083 35 H 2.739684 4.020492 4.968819 5.018462 4.062142 36 H 7.289672 8.334487 9.612020 10.007661 9.161023 37 H 8.326216 9.174006 10.536961 11.145601 10.465419 38 H 10.067846 10.692709 12.078952 12.871523 12.364942 39 H 8.214731 8.305312 9.611008 10.718857 10.655415 40 H 5.949014 6.227099 7.580394 8.565997 8.371349 41 H 2.149489 1.082332 2.148147 3.406221 3.874013 42 H 3.905951 3.404249 2.143511 1.083276 2.166881 43 H 3.409196 3.874855 3.382546 2.167454 1.083676 44 H 2.732401 3.970433 4.894761 4.944836 4.015245 45 H 3.456398 4.470983 5.686941 6.108205 5.410922 46 H 3.348644 3.700781 4.811632 5.527631 5.298580 47 H 4.011323 4.738112 5.668157 6.002122 5.446235 48 H 2.670362 3.183357 3.949520 4.294142 3.924105 31 32 33 34 35 31 C 0.000000 32 H 6.418099 0.000000 33 H 2.993065 4.162108 0.000000 34 H 4.436632 4.864138 4.854616 0.000000 35 H 2.791805 7.123857 4.751452 3.541632 0.000000 36 H 7.799908 8.811384 8.540782 5.324358 5.198623 37 H 9.083386 8.428603 9.243978 5.706289 6.799512 38 H 11.008010 9.176008 10.884262 7.083709 8.937120 39 H 9.485193 7.377673 9.483989 5.053999 8.092475 40 H 7.156435 6.446028 7.551759 2.812849 5.629382 41 H 3.371343 5.129150 4.045528 3.178918 4.515209 42 H 3.388385 7.834679 4.614010 6.934955 6.026256 43 H 2.133595 7.923950 3.976314 6.558046 4.529055 44 H 2.785154 5.162806 2.716402 3.614989 2.594425 45 H 4.093759 4.588438 3.807947 2.507029 3.088958 46 H 4.292132 7.285462 6.152467 2.666018 3.062134 47 H 4.448436 8.524765 6.768663 3.942088 2.519310 48 H 3.119916 7.773841 5.645273 3.759062 2.484602 36 37 38 39 40 36 H 0.000000 37 H 2.311105 0.000000 38 H 4.712523 2.467097 0.000000 39 H 6.287914 4.957767 4.297555 0.000000 40 H 4.745629 4.295198 4.958386 2.482291 0.000000 41 H 8.269496 8.879764 10.194003 7.489735 5.569879 42 H 11.069977 12.228739 13.945969 11.706117 9.592503 43 H 9.644175 11.081197 13.085386 11.600384 9.274627 44 H 5.973543 7.006179 8.972437 8.265287 6.073749 45 H 4.828762 5.459379 7.269284 6.601912 4.535204 46 H 5.806766 6.870522 8.449852 6.363900 4.016463 47 H 5.384546 6.973619 8.872614 7.528547 5.131220 48 H 6.708523 8.109048 9.925371 8.081941 5.688035 41 42 43 44 45 41 H 0.000000 42 H 4.286310 0.000000 43 H 4.957125 2.532046 0.000000 44 H 4.462804 5.941438 4.488348 0.000000 45 H 4.550854 7.163083 6.057679 1.779492 0.000000 46 H 3.530153 6.492411 6.135037 4.755103 4.368451 47 H 4.903644 6.924833 6.030790 4.929319 4.843462 48 H 3.522673 5.198455 4.635643 4.446946 4.747389 46 47 48 46 H 0.000000 47 H 1.777289 0.000000 48 H 1.775052 1.773731 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368020 0.0723337 0.0649566 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1329300211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000501 0.000373 -0.000273 Rot= 1.000000 -0.000009 0.000003 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3024 2458. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102096 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005628 -0.000002501 -0.000010635 2 9 0.000021863 -0.000018232 -0.000012738 3 9 0.000050761 -0.000010690 -0.000027373 4 8 0.000028000 -0.000024727 -0.000001538 5 7 0.000032674 0.000091189 -0.000029347 6 7 -0.000004763 -0.000031561 0.000051051 7 7 0.000040374 0.000050115 -0.000031865 8 7 0.000014805 -0.000018308 0.000005488 9 7 0.000037342 0.000011361 0.000007359 10 6 -0.000073722 -0.000025069 -0.000011248 11 6 -0.000003232 -0.000047854 0.000008972 12 6 -0.000032120 -0.000066196 -0.000002662 13 6 -0.000016474 0.000079451 -0.000032859 14 6 -0.000046802 -0.000036718 -0.000022773 15 6 0.000041324 0.000009071 0.000007923 16 6 -0.000011468 0.000023602 0.000000865 17 6 0.000003575 0.000010050 -0.000018450 18 6 0.000006385 -0.000007642 -0.000000239 19 6 -0.000052287 -0.000026213 0.000005004 20 6 0.000007208 -0.000008998 0.000006783 21 6 -0.000015332 0.000009095 -0.000025230 22 6 0.000040590 -0.000023654 0.000030658 23 6 -0.000010315 0.000032507 -0.000021288 24 6 0.000035961 -0.000016367 0.000016805 25 6 -0.000020820 0.000009935 -0.000003847 26 6 -0.000010646 0.000000748 0.000031502 27 6 0.000010986 0.000013779 -0.000018173 28 6 -0.000051872 0.000014583 0.000062688 29 6 -0.000004133 -0.000005919 -0.000004640 30 6 0.000000893 0.000003853 -0.000014857 31 6 -0.000014761 0.000005966 0.000043352 32 1 -0.000008318 0.000005378 -0.000001077 33 1 -0.000005595 0.000008009 0.000016205 34 1 0.000010836 -0.000004093 0.000017172 35 1 -0.000006498 -0.000017218 0.000001602 36 1 0.000002814 -0.000002930 -0.000005703 37 1 0.000003044 -0.000008602 -0.000003926 38 1 -0.000000315 0.000000133 -0.000008777 39 1 -0.000006727 0.000006645 0.000001917 40 1 -0.000002640 0.000002497 0.000002123 41 1 0.000006999 -0.000003228 -0.000006415 42 1 -0.000003342 0.000005354 0.000000177 43 1 0.000005939 -0.000000208 -0.000004039 44 1 0.000009987 0.000005005 0.000007540 45 1 0.000008073 0.000007587 -0.000004963 46 1 -0.000009191 -0.000008229 -0.000006755 47 1 -0.000005185 0.000002639 -0.000001083 48 1 0.000001753 0.000006604 0.000007316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091189 RMS 0.000023736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058541 RMS 0.000012663 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= -3.00D-07 DEPred=-3.37D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 5.45D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00123 0.00302 0.00307 0.00739 0.00994 Eigenvalues --- 0.01075 0.01106 0.01245 0.01539 0.01615 Eigenvalues --- 0.01729 0.01794 0.01838 0.02066 0.02096 Eigenvalues --- 0.02106 0.02152 0.02157 0.02186 0.02186 Eigenvalues --- 0.02198 0.02205 0.02209 0.02216 0.02221 Eigenvalues --- 0.02233 0.02243 0.02256 0.02265 0.02268 Eigenvalues --- 0.02358 0.02397 0.02458 0.02527 0.02555 Eigenvalues --- 0.03180 0.04152 0.04468 0.04819 0.05090 Eigenvalues --- 0.05515 0.05593 0.05677 0.05772 0.05868 Eigenvalues --- 0.07002 0.08027 0.08204 0.09456 0.12699 Eigenvalues --- 0.15650 0.15804 0.15977 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16008 0.16020 0.16123 0.16354 0.17124 Eigenvalues --- 0.18809 0.18993 0.20767 0.22022 0.22297 Eigenvalues --- 0.22544 0.22879 0.23429 0.23555 0.23784 Eigenvalues --- 0.24234 0.24606 0.24626 0.24758 0.24980 Eigenvalues --- 0.24996 0.25006 0.25238 0.25594 0.25988 Eigenvalues --- 0.26603 0.28384 0.29018 0.29410 0.30602 Eigenvalues --- 0.30939 0.33025 0.34407 0.34469 0.34541 Eigenvalues --- 0.34623 0.34696 0.34900 0.35039 0.35371 Eigenvalues --- 0.35418 0.35492 0.35531 0.35548 0.35595 Eigenvalues --- 0.35654 0.35738 0.35803 0.36057 0.37261 Eigenvalues --- 0.37723 0.39626 0.39927 0.41909 0.42537 Eigenvalues --- 0.43211 0.43315 0.44965 0.45796 0.46544 Eigenvalues --- 0.46722 0.46901 0.46979 0.47184 0.47538 Eigenvalues --- 0.47750 0.48110 0.50002 0.50802 0.52726 Eigenvalues --- 0.53166 0.53769 0.54299 0.56467 0.59976 Eigenvalues --- 0.64445 0.67297 1.29506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.98588343D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04200 0.22435 0.12469 -0.35109 -0.18484 RFO-DIIS coefs: 0.03466 0.04557 0.02736 0.02763 0.00967 Iteration 1 RMS(Cart)= 0.00127639 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28149 -0.00001 0.00008 -0.00009 -0.00001 3.28147 R2 3.24641 -0.00000 -0.00005 0.00003 -0.00002 3.24639 R3 2.56049 -0.00003 -0.00002 -0.00002 -0.00004 2.56046 R4 2.53399 0.00006 -0.00003 0.00007 0.00004 2.53403 R5 2.65094 0.00005 -0.00006 0.00010 0.00004 2.65098 R6 1.83823 0.00002 -0.00006 0.00006 -0.00001 1.83823 R7 2.54696 -0.00001 0.00012 -0.00013 -0.00002 2.54695 R8 2.54567 -0.00002 -0.00001 0.00002 0.00001 2.54568 R9 2.73442 0.00002 0.00017 -0.00011 0.00006 2.73448 R10 2.49300 -0.00001 0.00000 -0.00002 -0.00002 2.49298 R11 2.56913 0.00002 0.00003 0.00001 0.00005 2.56918 R12 2.49070 0.00001 0.00013 -0.00013 0.00000 2.49070 R13 2.45756 0.00003 0.00001 0.00002 0.00003 2.45759 R14 2.60992 -0.00000 0.00007 -0.00006 0.00001 2.60994 R15 2.18727 0.00002 0.00003 -0.00000 0.00002 2.18729 R16 2.04164 -0.00001 0.00004 -0.00005 -0.00001 2.04163 R17 2.04398 -0.00001 -0.00000 -0.00001 -0.00002 2.04397 R18 2.92977 -0.00002 0.00027 -0.00024 0.00003 2.92980 R19 2.06299 -0.00001 -0.00006 0.00002 -0.00004 2.06295 R20 2.06305 -0.00001 -0.00004 0.00002 -0.00002 2.06303 R21 2.94838 0.00003 0.00017 -0.00001 0.00015 2.94853 R22 2.88018 -0.00004 0.00015 -0.00019 -0.00003 2.88015 R23 2.89996 -0.00002 -0.00000 -0.00005 -0.00005 2.89991 R24 2.84677 -0.00001 0.00009 -0.00012 -0.00003 2.84674 R25 2.06625 -0.00000 -0.00008 0.00004 -0.00004 2.06621 R26 2.06307 -0.00001 0.00000 -0.00001 -0.00001 2.06305 R27 2.06408 0.00000 -0.00006 0.00004 -0.00002 2.06406 R28 2.06423 -0.00001 0.00004 -0.00004 -0.00000 2.06423 R29 2.58288 0.00000 0.00001 0.00001 0.00002 2.58290 R30 2.04028 -0.00000 0.00004 -0.00004 0.00000 2.04028 R31 2.78614 0.00001 -0.00001 0.00004 0.00003 2.78617 R32 2.71876 0.00000 -0.00012 0.00007 -0.00005 2.71872 R33 2.64636 -0.00001 0.00014 -0.00009 0.00005 2.64641 R34 2.64512 -0.00001 0.00018 -0.00012 0.00006 2.64518 R35 2.61876 0.00003 -0.00008 0.00009 0.00001 2.61876 R36 2.05022 -0.00001 -0.00001 -0.00000 -0.00002 2.05020 R37 2.64471 -0.00002 0.00016 -0.00013 0.00004 2.64475 R38 2.04867 -0.00001 0.00002 -0.00003 -0.00001 2.04867 R39 2.64288 -0.00001 0.00010 -0.00007 0.00003 2.64291 R40 2.62101 0.00002 -0.00008 0.00008 0.00000 2.62101 R41 2.04880 -0.00001 0.00004 -0.00004 -0.00000 2.04879 R42 2.04815 -0.00000 -0.00000 -0.00001 -0.00001 2.04814 R43 2.63441 0.00001 0.00003 -0.00001 0.00002 2.63443 R44 2.63565 -0.00002 0.00001 -0.00003 -0.00002 2.63563 R45 2.62055 -0.00003 0.00006 -0.00007 -0.00001 2.62054 R46 2.04531 0.00000 0.00000 0.00001 0.00001 2.04532 R47 2.61878 0.00000 0.00006 -0.00003 0.00003 2.61881 R48 2.62907 -0.00001 -0.00004 0.00002 -0.00003 2.62905 R49 2.04710 0.00000 0.00002 -0.00001 0.00001 2.04711 R50 2.61631 0.00002 0.00001 0.00002 0.00002 2.61634 R51 2.04785 -0.00000 0.00000 -0.00001 -0.00001 2.04784 A1 1.56144 -0.00001 0.00013 -0.00014 -0.00001 1.56143 A2 1.87451 0.00002 -0.00021 0.00028 0.00007 1.87459 A3 1.91380 0.00003 -0.00023 0.00028 0.00005 1.91385 A4 2.10577 -0.00005 0.00008 -0.00022 -0.00014 2.10563 A5 2.26106 0.00002 0.00016 -0.00008 0.00008 2.26114 A6 1.78882 -0.00004 0.00048 -0.00054 -0.00006 1.78875 A7 1.78656 -0.00005 0.00037 -0.00043 -0.00006 1.78650 A8 1.95570 -0.00001 -0.00007 0.00002 -0.00005 1.95564 A9 2.00852 0.00005 -0.00053 0.00060 0.00007 2.00859 A10 2.12349 -0.00002 0.00026 -0.00030 -0.00004 2.12345 A11 2.15115 -0.00003 0.00027 -0.00030 -0.00003 2.15112 A12 1.92703 0.00001 -0.00009 0.00009 0.00000 1.92703 A13 2.14263 -0.00001 -0.00010 0.00004 -0.00006 2.14257 A14 2.21351 -0.00000 0.00019 -0.00013 0.00006 2.21357 A15 1.94492 -0.00003 0.00009 -0.00019 -0.00010 1.94482 A16 1.90729 0.00000 0.00027 -0.00022 0.00005 1.90735 A17 1.85623 0.00000 0.00001 -0.00002 -0.00000 1.85622 A18 1.92942 0.00002 0.00006 0.00005 0.00011 1.92953 A19 1.91881 0.00001 -0.00018 0.00018 -0.00001 1.91880 A20 1.90548 -0.00000 -0.00026 0.00020 -0.00006 1.90542 A21 1.91592 -0.00000 0.00003 -0.00006 -0.00003 1.91588 A22 1.93093 -0.00001 -0.00006 0.00004 -0.00002 1.93091 A23 1.86459 0.00001 0.00003 0.00001 0.00004 1.86463 A24 1.92173 0.00001 -0.00000 0.00006 0.00005 1.92178 A25 1.90440 -0.00001 0.00008 -0.00012 -0.00005 1.90435 A26 1.92533 0.00000 -0.00007 0.00008 0.00000 1.92533 A27 1.93633 0.00000 -0.00010 0.00006 -0.00004 1.93629 A28 1.92876 -0.00002 -0.00006 -0.00015 -0.00021 1.92856 A29 1.88709 0.00001 0.00002 0.00008 0.00011 1.88720 A30 1.91086 0.00002 0.00030 -0.00012 0.00018 1.91104 A31 1.91104 -0.00001 -0.00011 0.00009 -0.00003 1.91101 A32 1.88895 -0.00000 -0.00006 0.00005 -0.00001 1.88894 A33 1.91469 0.00002 -0.00004 0.00015 0.00011 1.91481 A34 1.92669 -0.00001 -0.00007 -0.00002 -0.00010 1.92659 A35 1.92817 -0.00002 0.00005 -0.00011 -0.00006 1.92812 A36 1.90125 -0.00000 0.00001 -0.00001 -0.00000 1.90125 A37 1.89763 0.00000 0.00006 -0.00001 0.00005 1.89768 A38 1.89487 0.00001 -0.00001 -0.00000 -0.00001 1.89486 A39 1.98732 0.00001 -0.00007 0.00011 0.00004 1.98736 A40 2.13167 -0.00001 0.00010 -0.00003 0.00007 2.13174 A41 2.16402 -0.00000 -0.00002 -0.00008 -0.00010 2.16391 A42 1.92616 0.00002 -0.00016 0.00016 0.00000 1.92617 A43 2.11195 -0.00001 0.00009 -0.00009 -0.00000 2.11195 A44 2.24476 -0.00001 0.00007 -0.00008 -0.00001 2.24475 A45 1.99408 -0.00001 0.00017 -0.00015 0.00002 1.99411 A46 2.08457 0.00001 -0.00009 0.00007 -0.00001 2.08456 A47 2.20443 0.00001 -0.00008 0.00008 -0.00001 2.20442 A48 2.11173 0.00001 -0.00003 0.00005 0.00001 2.11174 A49 2.09050 -0.00000 -0.00008 0.00004 -0.00004 2.09046 A50 2.08095 -0.00001 0.00011 -0.00008 0.00002 2.08098 A51 2.10570 0.00000 -0.00007 0.00005 -0.00002 2.10568 A52 2.09665 -0.00000 0.00011 -0.00007 0.00004 2.09668 A53 2.08065 -0.00000 -0.00003 0.00002 -0.00002 2.08063 A54 2.08772 -0.00000 -0.00007 0.00003 -0.00004 2.08769 A55 2.10472 0.00000 -0.00007 0.00004 -0.00002 2.10469 A56 2.09070 0.00000 0.00013 -0.00007 0.00006 2.09076 A57 2.09076 -0.00001 -0.00007 0.00003 -0.00004 2.09072 A58 2.09362 0.00000 -0.00009 0.00005 -0.00004 2.09358 A59 2.09880 0.00001 0.00016 -0.00008 0.00008 2.09888 A60 2.08889 -0.00001 -0.00011 0.00005 -0.00006 2.08883 A61 2.09059 0.00001 0.00014 -0.00007 0.00007 2.09066 A62 2.10370 0.00000 -0.00003 0.00002 -0.00001 2.10369 A63 2.10423 0.00001 -0.00003 0.00003 0.00001 2.10424 A64 2.08178 -0.00001 0.00008 -0.00009 -0.00001 2.08177 A65 2.09715 0.00000 -0.00005 0.00005 -0.00000 2.09715 A66 2.10496 0.00001 0.00009 -0.00003 0.00006 2.10502 A67 2.13010 -0.00002 -0.00001 -0.00003 -0.00005 2.13005 A68 2.04756 0.00001 -0.00006 0.00005 -0.00001 2.04755 A69 2.08827 -0.00000 0.00005 -0.00004 0.00001 2.08828 A70 2.09309 0.00001 -0.00006 0.00007 0.00001 2.09310 A71 2.10177 -0.00001 0.00001 -0.00003 -0.00002 2.10176 A72 2.07043 -0.00001 0.00003 -0.00003 -0.00001 2.07042 A73 2.07325 0.00000 0.00004 -0.00001 0.00003 2.07328 A74 2.13950 0.00001 -0.00007 0.00005 -0.00002 2.13948 A75 2.06396 -0.00000 0.00005 -0.00002 0.00002 2.06398 A76 2.09421 0.00001 -0.00004 0.00004 -0.00001 2.09420 A77 2.12502 -0.00000 -0.00000 -0.00001 -0.00002 2.12500 A78 2.07842 -0.00000 -0.00003 0.00001 -0.00002 2.07840 A79 2.12542 -0.00001 0.00001 -0.00003 -0.00001 2.12541 A80 2.07934 0.00001 0.00002 0.00002 0.00003 2.07937 A81 2.07992 -0.00001 -0.00003 0.00000 -0.00003 2.07989 A82 2.05454 0.00001 -0.00003 0.00005 0.00002 2.05455 A83 2.14865 -0.00000 0.00006 -0.00005 0.00002 2.14867 A84 3.13976 0.00003 -0.00023 0.00055 0.00032 3.14008 A85 3.14429 -0.00004 -0.00048 -0.00060 -0.00107 3.14321 D1 -0.00106 0.00000 -0.00005 0.00026 0.00021 -0.00085 D2 3.12075 0.00000 0.00047 0.00006 0.00052 3.12127 D3 0.00755 -0.00000 0.00010 -0.00033 -0.00022 0.00733 D4 -3.10956 -0.00000 0.00011 -0.00016 -0.00005 -3.10961 D5 1.16867 0.00000 0.00013 0.00017 0.00031 1.16897 D6 -0.95571 -0.00001 0.00016 0.00012 0.00028 -0.95543 D7 -3.05181 -0.00001 0.00026 -0.00000 0.00026 -3.05155 D8 0.00798 -0.00000 -0.00005 -0.00001 -0.00006 0.00792 D9 3.07990 -0.00001 0.00012 -0.00027 -0.00016 3.07974 D10 -0.01000 0.00000 0.00006 -0.00002 0.00004 -0.00996 D11 3.13658 0.00001 0.00017 -0.00001 0.00016 3.13673 D12 -3.07384 0.00001 -0.00012 0.00028 0.00016 -3.07368 D13 0.07273 0.00002 -0.00002 0.00029 0.00028 0.07301 D14 -1.58651 -0.00000 -0.00012 -0.00011 -0.00023 -1.58674 D15 2.55923 -0.00000 -0.00045 0.00011 -0.00034 2.55889 D16 0.50446 0.00000 -0.00028 -0.00001 -0.00029 0.50417 D17 1.46995 -0.00001 0.00007 -0.00042 -0.00035 1.46961 D18 -0.66749 -0.00001 -0.00026 -0.00020 -0.00046 -0.66795 D19 -2.72227 -0.00001 -0.00009 -0.00032 -0.00041 -2.72268 D20 -0.00369 0.00000 0.00004 0.00003 0.00007 -0.00362 D21 3.13129 0.00000 0.00000 0.00004 0.00004 3.13133 D22 -0.00204 -0.00000 -0.00000 -0.00004 -0.00004 -0.00208 D23 -3.13690 0.00000 0.00003 -0.00005 -0.00001 -3.13692 D24 0.00710 -0.00000 -0.00003 0.00003 0.00000 0.00710 D25 -3.13972 -0.00000 -0.00015 0.00002 -0.00012 -3.13985 D26 -0.00576 -0.00000 -0.00002 -0.00011 -0.00013 -0.00589 D27 -3.12714 -0.00000 -0.00055 0.00009 -0.00046 -3.12760 D28 0.01194 -0.00000 0.00011 -0.00015 -0.00005 0.01189 D29 3.13904 0.00000 -0.00005 0.00008 0.00002 3.13906 D30 0.92140 0.00000 0.00059 -0.00003 0.00056 0.92196 D31 3.05127 0.00000 0.00053 0.00002 0.00055 3.05181 D32 -1.11647 0.00000 0.00049 0.00007 0.00056 -1.11591 D33 3.04607 -0.00001 0.00104 -0.00040 0.00064 3.04671 D34 -1.10725 -0.00001 0.00098 -0.00036 0.00062 -1.10663 D35 1.00820 -0.00001 0.00094 -0.00031 0.00063 1.00884 D36 -1.13214 0.00001 0.00063 -0.00000 0.00063 -1.13151 D37 0.99772 0.00001 0.00057 0.00004 0.00062 0.99834 D38 3.11318 0.00001 0.00053 0.00009 0.00062 3.11380 D39 -0.99754 -0.00000 0.00020 0.00014 0.00034 -0.99720 D40 1.12538 0.00000 0.00047 -0.00008 0.00039 1.12577 D41 -3.09336 -0.00000 0.00039 -0.00006 0.00033 -3.09303 D42 -3.11848 -0.00001 0.00021 0.00015 0.00036 -3.11812 D43 -0.99557 0.00000 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-1.09656 D62 0.99871 -0.00000 0.00046 0.00021 0.00067 0.99939 D63 2.35717 -0.00000 -0.00199 0.00012 -0.00186 2.35531 D64 -0.80624 -0.00000 -0.00141 -0.00010 -0.00151 -0.80776 D65 -1.78813 -0.00000 -0.00195 0.00002 -0.00194 -1.79006 D66 1.33164 -0.00000 -0.00138 -0.00020 -0.00159 1.33006 D67 0.29386 -0.00000 -0.00195 0.00008 -0.00187 0.29199 D68 -2.86956 -0.00001 -0.00138 -0.00014 -0.00152 -2.87108 D69 -0.01250 0.00000 -0.00014 0.00034 0.00020 -0.01231 D70 -3.13843 0.00000 0.00003 0.00009 0.00012 -3.13831 D71 3.10224 0.00000 -0.00015 0.00016 0.00001 3.10225 D72 -0.02369 -0.00000 0.00002 -0.00009 -0.00007 -0.02376 D73 2.85265 -0.00000 0.00029 -0.00012 0.00017 2.85282 D74 -0.29138 0.00000 0.00024 -0.00003 0.00021 -0.29117 D75 -0.30534 0.00000 0.00011 0.00014 0.00025 -0.30509 D76 2.83381 0.00000 0.00006 0.00023 0.00029 2.83410 D77 3.12625 0.00000 -0.00007 0.00013 0.00005 3.12631 D78 -0.03603 0.00000 0.00007 0.00004 0.00012 -0.03591 D79 -0.01291 0.00000 -0.00002 0.00003 0.00001 -0.01290 D80 3.10800 0.00000 0.00012 -0.00005 0.00007 3.10807 D81 -3.12966 -0.00000 0.00004 -0.00010 -0.00006 -3.12972 D82 0.00508 -0.00000 -0.00002 -0.00003 -0.00005 0.00503 D83 0.00953 -0.00000 -0.00001 -0.00001 -0.00002 0.00951 D84 -3.13891 -0.00000 -0.00007 0.00006 -0.00001 -3.13893 D85 0.00701 -0.00000 0.00003 -0.00002 0.00000 0.00701 D86 3.13866 -0.00000 0.00010 -0.00008 0.00002 3.13868 D87 -3.11408 -0.00000 -0.00012 0.00006 -0.00006 -3.11414 D88 0.01757 -0.00000 -0.00004 -0.00000 -0.00004 0.01752 D89 3.14039 0.00000 0.00008 -0.00006 0.00002 3.14041 D90 0.00235 0.00000 0.00000 -0.00001 -0.00001 0.00234 D91 0.00866 0.00000 0.00000 -0.00000 0.00000 0.00867 D92 -3.12938 0.00000 -0.00007 0.00005 -0.00003 -3.12940 D93 3.13948 -0.00000 -0.00011 0.00009 -0.00003 3.13945 D94 0.00057 -0.00000 -0.00001 0.00000 -0.00001 0.00056 D95 -0.00567 0.00000 -0.00004 0.00004 0.00000 -0.00567 D96 3.13861 0.00000 0.00006 -0.00004 0.00002 3.13862 D97 -0.00034 0.00000 0.00004 -0.00003 0.00001 -0.00033 D98 -3.13502 -0.00000 0.00010 -0.00009 0.00001 -3.13501 D99 3.13855 0.00000 -0.00006 0.00005 -0.00000 3.13854 D100 0.00386 -0.00000 0.00000 -0.00001 -0.00001 0.00385 D101 -3.10703 -0.00000 -0.00001 -0.00004 -0.00005 -3.10708 D102 0.02423 0.00000 0.00001 0.00005 0.00006 0.02429 D103 -0.00078 -0.00000 0.00032 -0.00028 0.00004 -0.00075 D104 3.13047 0.00000 0.00034 -0.00019 0.00015 3.13062 D105 -0.02392 -0.00000 0.00027 -0.00027 -0.00000 -0.02392 D106 3.10450 0.00000 -0.00011 0.00016 0.00004 3.10455 D107 -3.12962 -0.00000 -0.00007 -0.00003 -0.00009 -3.12971 D108 -0.00120 0.00000 -0.00044 0.00039 -0.00005 -0.00124 D109 -3.14153 0.00000 -0.00013 0.00014 0.00001 -3.14152 D110 0.00231 -0.00000 0.00001 -0.00004 -0.00003 0.00228 D111 0.01045 -0.00000 -0.00016 0.00005 -0.00010 0.01035 D112 -3.12889 -0.00000 -0.00001 -0.00013 -0.00014 -3.12903 D113 -3.14114 0.00000 -0.00009 0.00008 -0.00001 -3.14115 D114 -0.00110 -0.00000 0.00007 -0.00010 -0.00003 -0.00113 D115 -0.00179 0.00000 -0.00024 0.00026 0.00002 -0.00177 D116 3.13824 0.00000 -0.00007 0.00008 0.00001 3.13825 D117 -0.00019 -0.00000 0.00012 -0.00015 -0.00003 -0.00023 D118 3.14050 -0.00000 0.00010 -0.00012 -0.00002 3.14048 D119 -3.14020 0.00000 -0.00005 0.00003 -0.00001 -3.14021 D120 0.00050 0.00000 -0.00006 0.00006 -0.00000 0.00049 D121 3.13030 0.00000 -0.00015 0.00024 0.00009 3.13039 D122 0.00170 -0.00000 0.00022 -0.00018 0.00004 0.00174 D123 -0.01042 0.00000 -0.00013 0.00021 0.00008 -0.01034 D124 -3.13902 -0.00000 0.00024 -0.00021 0.00003 -3.13899 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.006681 0.000006 NO RMS Displacement 0.001277 0.000004 NO Predicted change in Energy=-1.567618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964581 7.928465 6.648639 2 9 0 -2.036725 10.790612 2.893587 3 9 0 2.327077 9.576913 -0.075774 4 8 0 1.106935 8.409961 4.411740 5 7 0 1.141809 11.148652 5.065583 6 7 0 2.167507 10.869442 5.894142 7 7 0 2.745639 12.499779 4.439066 8 7 0 -0.478352 7.356567 6.488127 9 7 0 3.707295 4.247623 12.059965 10 6 0 3.102287 11.704274 5.482307 11 6 0 1.507161 12.116038 4.202211 12 6 0 -0.086278 10.385994 5.129132 13 6 0 -0.047631 9.169023 4.169348 14 6 0 -1.328086 8.297289 4.356528 15 6 0 -1.293855 7.068178 3.438375 16 6 0 -1.457533 7.850925 5.789474 17 6 0 -2.196240 7.246282 8.025413 18 6 0 -0.874607 7.013595 7.765954 19 6 0 2.936548 4.718887 11.336373 20 6 0 0.109027 6.433210 8.698371 21 6 0 -0.140894 6.390356 10.075643 22 6 0 0.780793 5.826881 10.943631 23 6 0 1.976406 5.303416 10.438452 24 6 0 2.242111 5.350529 9.066167 25 6 0 1.311383 5.913028 8.205322 26 6 0 0.046527 9.669289 2.732762 27 6 0 1.161648 9.374033 1.949958 28 6 0 1.245422 9.873755 0.659111 29 6 0 0.257123 10.668965 0.101083 30 6 0 -0.860000 10.970475 0.873515 31 6 0 -0.943103 10.468826 2.161266 32 1 0 4.073440 11.745708 5.953873 33 1 0 0.844204 12.500063 3.438722 34 1 0 1.017002 8.018273 5.297589 35 1 0 -2.197620 8.912672 4.110112 36 1 0 -2.753245 7.036159 8.926124 37 1 0 -1.053959 6.817286 10.477004 38 1 0 0.587583 5.796615 12.009954 39 1 0 3.171984 4.945231 8.683407 40 1 0 1.506654 5.948070 7.139803 41 1 0 1.959852 8.765502 2.354946 42 1 0 0.367345 11.039395 -0.910912 43 1 0 -1.666040 11.587820 0.494662 44 1 0 -0.928238 11.037688 4.888021 45 1 0 -0.182234 10.043283 6.161203 46 1 0 -0.399450 6.477818 3.646628 47 1 0 -2.175901 6.445419 3.603263 48 1 0 -1.275548 7.374746 2.390091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811778 0.000000 3 F 8.714169 5.415989 0.000000 4 O 4.670416 4.225504 4.794611 0.000000 5 N 5.453265 3.866372 5.505340 2.815876 0.000000 6 N 5.962964 5.165764 6.110318 3.061271 1.347786 7 N 7.641056 5.308555 5.394638 4.405986 2.188684 8 N 2.556201 5.209789 7.475637 2.816763 4.362163 9 N 9.345853 12.642268 13.326008 9.087480 10.155162 10 C 7.240438 5.826292 6.001572 3.997504 2.079867 11 C 6.596760 4.003546 5.041882 3.733509 1.347118 12 C 4.078354 2.994264 5.793957 2.417254 1.447026 13 C 4.024234 2.865940 4.881257 1.402836 2.477283 14 C 2.840408 2.976411 5.885826 2.438251 3.838412 15 C 3.719840 3.834731 5.635081 2.917467 5.023000 16 C 1.736481 4.166939 7.190511 2.964316 4.260939 17 C 1.717914 6.238859 9.566685 5.032270 5.927196 18 C 2.540348 6.273463 8.849524 4.138490 5.334476 19 C 8.191432 11.527355 12.418089 8.057422 9.158917 20 C 3.985505 7.568799 9.580617 4.824788 6.041456 21 C 4.699292 8.633560 10.922284 6.141309 7.027618 22 C 6.073833 9.868143 11.742275 7.031663 7.937445 23 C 6.757730 10.155763 11.354941 6.835778 7.983174 24 C 6.292840 9.273817 10.071972 5.684403 7.129767 25 C 4.976858 7.950798 9.112202 4.546179 6.107248 26 C 5.237492 2.371322 3.619021 2.351454 2.971567 27 C 6.418179 3.623081 2.345842 2.644390 3.585636 28 C 7.575138 4.075046 1.340951 4.030396 4.588364 29 C 7.794882 3.615884 2.347033 4.940348 5.065474 30 C 6.858217 2.344723 3.605638 4.790000 4.648915 31 C 5.538621 1.354936 4.061272 3.675080 3.639241 32 H 8.036652 6.900121 6.641543 4.722873 3.120897 33 H 6.760910 3.393987 4.805767 4.212448 2.135780 34 H 4.205520 4.773922 5.746188 0.972747 3.141445 35 H 2.828606 2.243318 6.199656 3.356155 4.130897 36 H 2.455161 7.141486 10.644213 6.096556 6.854767 37 H 4.420585 8.617503 11.419635 6.632760 7.270874 38 H 6.775422 10.720780 12.782069 8.051842 8.784973 39 H 7.120210 9.737615 9.944324 5.875025 7.462754 40 H 4.914789 7.350925 8.118260 3.696351 5.610843 41 H 6.586840 4.512630 2.588753 2.254834 3.700831 42 H 8.827595 4.507290 2.583963 5.982604 6.027456 43 H 7.276573 2.554954 4.507120 5.756012 5.382397 44 H 4.112631 2.295116 6.113117 3.357637 2.080609 45 H 3.528668 3.830790 6.738992 2.718514 2.043358 46 H 4.206702 4.674177 5.558292 2.566665 5.119141 47 H 3.477895 4.404965 6.604421 3.910252 5.938516 48 H 4.614614 3.535681 4.889676 3.291650 5.219601 6 7 8 9 10 6 N 0.000000 7 N 2.260417 0.000000 8 N 4.437756 6.406669 0.000000 9 N 9.178061 11.273907 7.630895 0.000000 10 C 1.319229 1.359551 5.721468 9.961589 0.000000 11 C 2.202882 1.318023 5.640943 11.335645 2.086293 12 C 2.428685 3.600560 3.343354 10.005361 3.468363 13 C 3.282251 4.355346 2.974433 10.029032 4.251274 14 C 4.604281 5.853458 2.480064 10.054740 5.701151 15 C 5.697493 6.842601 3.170047 10.358516 6.707988 16 C 4.718402 6.411092 1.300500 8.886973 5.977843 17 C 6.059034 8.055016 2.307932 7.753792 7.376683 18 C 5.256015 7.366993 1.381120 6.861702 6.559969 19 C 8.248552 10.399595 6.490330 1.157466 9.115546 20 C 5.637481 7.867444 2.466330 5.387452 6.861981 21 C 6.547967 8.799326 3.730645 4.830879 7.736580 22 C 7.269645 9.523527 4.876157 3.507801 8.352194 23 C 7.188039 9.400638 5.083929 2.596147 8.173246 24 C 6.365980 8.530849 4.251047 3.510839 7.345340 25 C 5.535390 7.721857 2.869794 4.834484 6.645350 26 C 3.991648 4.267125 4.441502 11.392646 4.586810 27 C 4.336426 4.298252 5.230176 11.617773 4.655490 28 C 5.408066 4.840940 6.579138 12.949658 5.482878 29 C 6.103220 5.325663 7.232373 14.005434 6.174495 30 C 5.863677 5.296466 6.688038 13.827277 6.122020 31 C 4.875526 4.787479 5.350129 12.582282 5.377808 32 H 2.098568 2.150888 6.345770 9.676761 1.080384 33 H 3.230967 2.148521 6.124016 12.272974 3.147770 34 H 3.131885 4.879462 2.022701 8.196658 4.239001 35 H 5.105492 6.116482 3.321490 10.946729 6.145321 36 H 6.935473 8.956706 3.349871 7.702952 8.242477 37 H 6.913786 9.120547 4.066115 5.637240 8.130438 38 H 8.101412 10.339631 5.836115 3.483458 9.156109 39 H 6.624594 8.675679 4.894768 3.489178 7.479075 40 H 5.119404 7.194022 2.519681 5.651755 6.198969 41 H 4.122571 4.348085 5.001311 10.846759 4.440937 42 H 7.041182 6.034175 8.308081 15.017560 6.985358 43 H 6.660822 5.987729 7.432074 14.714193 6.901239 44 H 3.259483 3.979528 4.038984 10.910084 4.128273 45 H 2.505024 4.191965 2.722684 9.138572 3.742708 46 H 5.561201 6.839851 2.975322 9.624104 6.553451 47 H 6.609486 7.846999 3.469049 10.533665 7.684115 48 H 6.028757 6.828924 4.174895 11.318750 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.528098 0.000000 13 C 3.332169 1.550386 0.000000 14 C 4.758706 2.549841 1.560296 0.000000 15 C 5.823231 3.914690 2.549695 1.534565 0.000000 16 C 5.431390 2.956851 2.519924 1.506430 2.483375 17 C 7.214331 4.764260 4.814841 3.913953 4.678348 18 C 6.663933 4.352858 4.273797 3.671199 4.348183 19 C 10.375801 8.932156 8.948478 8.928062 9.262497 20 C 7.380025 5.329364 5.293511 4.938794 5.480768 21 C 8.366404 6.358937 6.527940 6.144436 6.770678 22 C 9.248127 7.439471 7.599152 7.344401 7.885040 23 C 9.247848 7.633881 7.638148 7.541402 7.925280 24 C 8.364827 6.802761 6.618357 6.603817 6.864795 25 C 7.385158 5.605696 5.360738 5.240679 5.553865 26 C 3.206137 2.504774 1.524110 2.531513 3.010031 27 C 3.565195 3.562096 2.535760 3.626256 3.682641 28 C 4.201178 4.692217 3.806625 4.772744 4.695050 29 C 4.525027 5.047699 4.346663 5.123138 5.148661 30 C 4.242167 4.364692 3.842875 4.415474 4.689846 31 C 3.589228 3.090184 2.554164 3.111746 3.649444 32 H 3.129097 4.453344 5.177553 6.604512 7.550819 33 H 1.081620 2.862266 3.524912 4.819182 5.837522 34 H 4.269869 2.617577 1.931475 2.542220 3.114388 35 H 4.898514 2.768906 2.166028 1.093392 2.161059 36 H 8.140736 5.722872 5.873362 4.950024 5.678577 37 H 8.602856 6.501678 6.806606 6.302839 7.047183 38 H 10.086703 8.298325 8.558722 8.276357 8.867279 39 H 8.618191 7.269873 6.970155 7.085817 7.208397 40 H 6.831784 5.125954 4.649080 4.615323 4.774732 41 H 3.852715 3.809035 2.735849 3.877640 3.826400 42 H 5.348119 6.092195 5.429507 6.175724 6.119351 43 H 4.908578 5.041661 4.687553 5.084862 5.406582 44 H 2.750335 1.091667 2.187206 2.819956 4.241717 45 H 3.314818 1.091710 2.179434 2.760131 4.183389 46 H 5.977739 4.191627 2.763983 2.162591 1.091721 47 H 6.788196 4.714120 3.502572 2.171548 1.092256 48 H 5.788532 4.240793 2.809443 2.172722 1.092345 16 17 18 19 20 16 C 0.000000 17 C 2.431194 0.000000 18 C 2.224275 1.366812 0.000000 19 C 7.738584 6.610271 5.704250 0.000000 20 C 3.595234 2.535392 1.474376 4.229991 0.000000 21 C 4.715723 3.026631 2.502284 3.722081 1.400419 22 C 5.972621 4.403796 3.774423 2.455437 2.420764 23 C 6.316228 5.196966 4.265587 1.438683 2.791311 24 C 5.538598 4.937206 3.764342 2.456633 2.420231 25 C 4.154355 3.756774 2.486533 3.724327 1.399767 26 C 3.861623 6.238038 5.764913 10.338317 6.787091 27 C 4.890997 7.260433 6.598774 10.626638 7.436231 28 C 6.141534 8.544651 7.948727 11.976497 8.818075 29 C 6.575651 8.973781 8.566959 12.992862 9.585244 30 C 5.852802 8.173420 7.947505 12.765873 9.096931 31 C 4.503548 6.807597 6.584516 11.502003 7.754155 32 H 6.766685 7.990306 7.082351 8.924127 7.174362 33 H 5.695482 7.608170 7.195873 11.282618 8.062946 34 H 2.528494 4.285081 3.268087 7.144054 3.860332 35 H 2.120211 4.255167 4.326897 9.806444 5.702673 36 H 3.490170 1.079670 2.208118 6.599453 2.933943 37 H 4.817075 2.738456 2.724058 4.589764 2.159534 38 H 6.862729 5.072254 4.650868 2.670738 3.406002 39 H 6.184686 5.877552 4.636243 2.672993 3.405292 40 H 3.772354 4.022571 2.682874 4.600726 2.148920 41 H 4.930614 7.192727 6.354711 9.899245 7.007437 42 H 7.641447 10.040796 9.645597 14.019473 10.659362 43 H 6.484050 8.708748 8.626796 13.634836 9.849960 44 H 3.353838 5.081911 4.947596 9.820644 6.065963 45 H 2.563397 3.918509 3.497659 8.053469 4.422068 46 H 2.756221 4.795076 4.181110 8.564747 5.077465 47 H 2.696483 4.494130 4.398203 9.429688 5.584010 48 H 3.437393 5.711483 5.402878 10.238715 6.526710 21 22 23 24 25 21 C 0.000000 22 C 1.385790 0.000000 23 C 2.407493 1.399540 0.000000 24 C 2.789084 2.426362 1.398565 0.000000 25 C 2.415585 2.790571 2.408475 1.386980 0.000000 26 C 8.043906 9.095142 9.064377 7.973976 6.757090 27 C 8.753610 9.675407 9.449248 8.245994 7.150563 28 C 10.135433 11.061846 10.819327 9.598518 8.522735 29 C 10.860790 11.886162 11.773115 10.611251 9.455638 30 C 10.304065 11.426111 11.473830 10.407998 9.167773 31 C 8.939509 10.082134 10.184145 9.166254 7.897381 32 H 7.964257 8.412593 8.124785 7.344280 6.835067 33 H 9.074561 10.042860 10.102961 9.205331 8.144186 34 H 5.178864 6.061006 5.892315 4.777021 3.601892 35 H 6.795569 8.067840 8.396255 7.547354 6.171038 36 H 2.926232 4.245246 5.259195 5.273950 4.278105 37 H 1.084919 2.136577 3.387684 3.873747 3.401921 38 H 2.150527 1.084108 2.154459 3.406220 3.874618 39 H 3.873224 3.406423 2.153576 1.084175 2.151053 40 H 3.395465 3.874361 3.393719 2.146818 1.083830 41 H 8.346473 9.153753 8.793712 7.535396 6.540949 42 H 11.940531 12.956522 12.817902 11.637013 10.501266 43 H 11.006130 12.180164 12.314224 11.298148 10.026096 44 H 7.009210 8.169683 8.492710 7.736394 6.502502 45 H 5.354290 6.448030 6.739504 6.028118 4.844411 46 H 6.434807 7.420442 7.290596 6.133517 4.901799 47 H 6.784982 7.937609 8.078714 7.110621 5.798580 48 H 7.830975 8.932384 8.924221 7.812898 6.530371 26 27 28 29 30 26 C 0.000000 27 C 1.394078 0.000000 28 C 2.403994 1.386732 0.000000 29 C 2.823019 2.431738 1.385817 0.000000 30 C 2.443702 2.791848 2.383603 1.391231 0.000000 31 C 1.394717 2.381847 2.720334 2.392686 1.384507 32 H 5.559055 5.489509 6.287797 7.069568 7.123893 33 H 3.024558 3.476960 3.845088 3.851937 3.438639 34 H 3.200939 3.614642 5.001046 5.882793 5.640130 35 H 2.739663 4.020422 4.968664 5.018230 4.061938 36 H 7.289021 8.334203 9.611701 10.007045 9.160117 37 H 8.325759 9.173679 10.536611 11.145138 10.464874 38 H 10.067603 10.692567 12.078802 12.871293 12.364651 39 H 8.215557 8.306327 9.612040 10.719786 10.656213 40 H 5.949911 6.228222 7.581465 8.566898 8.372095 41 H 2.149509 1.082338 2.148137 3.406223 3.874030 42 H 3.905955 3.404252 2.143528 1.083284 2.166865 43 H 3.409214 3.874862 3.382554 2.167431 1.083672 44 H 2.732732 3.970842 4.895224 4.945282 4.015649 45 H 3.456358 4.470850 5.686823 6.108156 5.410979 46 H 3.349557 3.701861 4.812822 5.528805 5.299644 47 H 4.011271 4.738083 5.668066 6.001934 5.446031 48 H 2.670249 3.182890 3.949257 4.294242 3.924532 31 32 33 34 35 31 C 0.000000 32 H 6.417164 0.000000 33 H 2.992037 4.162091 0.000000 34 H 4.436637 4.864801 4.855068 0.000000 35 H 2.791672 7.124025 4.751087 3.541729 0.000000 36 H 7.798919 8.810094 8.538587 5.324057 5.198461 37 H 9.082816 8.428421 9.243072 5.705926 6.799700 38 H 11.007689 9.177092 10.884304 7.083502 8.937263 39 H 9.485904 7.383053 9.486873 5.054829 8.092482 40 H 7.157121 6.450381 7.554167 2.814117 5.629346 41 H 3.371345 5.128465 4.045514 3.179066 4.515178 42 H 3.388377 7.833217 4.613054 6.935036 6.026000 43 H 2.133625 7.922723 3.975047 6.558086 4.528849 44 H 2.785502 5.162762 2.716718 3.615048 2.594642 45 H 4.093838 4.588245 3.808050 2.506923 3.089828 46 H 4.293018 7.285656 6.152831 2.665523 3.062147 47 H 4.448253 8.524828 6.768073 3.941984 2.518870 48 H 3.120290 7.772871 5.644630 3.758119 2.484734 36 37 38 39 40 36 H 0.000000 37 H 2.310997 0.000000 38 H 4.712494 2.467056 0.000000 39 H 6.288023 4.957840 4.297662 0.000000 40 H 4.745695 4.295251 4.958427 2.482282 0.000000 41 H 8.269480 8.879551 10.193948 7.490871 5.571191 42 H 11.069385 12.228285 13.945753 11.707084 9.593417 43 H 9.643091 11.080604 13.085061 11.601121 9.275272 44 H 5.970693 7.004593 8.971538 8.266487 6.074820 45 H 4.826768 5.458305 7.268747 6.603213 4.536603 46 H 5.807339 6.870055 8.448875 6.361848 4.014492 47 H 5.386571 6.974622 8.873006 7.527170 5.129881 48 H 6.709543 8.109132 9.924894 8.080155 5.686460 41 42 43 44 45 41 H 0.000000 42 H 4.286316 0.000000 43 H 4.957139 2.532007 0.000000 44 H 4.463224 5.941900 4.488720 0.000000 45 H 4.550697 7.163037 6.057802 1.779426 0.000000 46 H 3.531040 6.493623 6.136063 4.755323 4.368388 47 H 4.903624 6.924630 6.030560 4.929118 4.843799 48 H 3.521825 5.198594 4.636284 4.447182 4.747390 46 47 48 46 H 0.000000 47 H 1.777275 0.000000 48 H 1.775081 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368412 0.0723234 0.0649588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1584340004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000916 0.000570 -0.000460 Rot= 1.000000 -0.000015 -0.000008 0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1285 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2241 203. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102107 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006583 0.000013443 -0.000009921 2 9 0.000010391 -0.000005673 -0.000008055 3 9 0.000033715 -0.000004486 -0.000019656 4 8 0.000014652 -0.000011501 -0.000009923 5 7 -0.000010839 0.000069927 -0.000008065 6 7 0.000010494 -0.000015988 0.000021771 7 7 0.000031539 0.000024028 -0.000009669 8 7 -0.000005930 -0.000001966 0.000014257 9 7 -0.000006682 -0.000009491 -0.000005611 10 6 -0.000039500 -0.000005154 -0.000004823 11 6 -0.000011568 -0.000051245 0.000021012 12 6 -0.000008620 -0.000068460 -0.000020059 13 6 -0.000034004 0.000077124 -0.000024112 14 6 -0.000004938 -0.000026753 -0.000013332 15 6 0.000030637 0.000007777 0.000014901 16 6 -0.000011791 -0.000004194 -0.000006189 17 6 0.000003639 -0.000010344 -0.000020157 18 6 0.000013764 -0.000004673 0.000007542 19 6 0.000029388 0.000016299 0.000023940 20 6 0.000017015 -0.000009654 0.000009608 21 6 -0.000000608 0.000003138 -0.000045823 22 6 0.000045541 -0.000025792 0.000000602 23 6 -0.000038498 0.000006817 -0.000013535 24 6 0.000011826 -0.000010749 0.000029079 25 6 -0.000039364 0.000020510 0.000008381 26 6 -0.000009060 -0.000015104 0.000014727 27 6 0.000011887 0.000005035 -0.000011049 28 6 -0.000051220 0.000014973 0.000055411 29 6 0.000016851 -0.000006426 -0.000015085 30 6 0.000000347 -0.000001515 -0.000002111 31 6 -0.000014493 0.000005330 0.000031495 32 1 -0.000004143 0.000007936 -0.000000094 33 1 -0.000002017 0.000010178 0.000006365 34 1 0.000006418 -0.000004809 0.000014502 35 1 -0.000005285 -0.000002896 -0.000002048 36 1 0.000003416 -0.000004351 -0.000008190 37 1 -0.000001819 -0.000003017 -0.000005080 38 1 0.000005031 -0.000003386 -0.000007228 39 1 -0.000005905 0.000004997 0.000007821 40 1 -0.000004025 0.000004788 -0.000001548 41 1 0.000006222 0.000002947 -0.000004126 42 1 -0.000002974 0.000003474 0.000004383 43 1 0.000002505 -0.000000708 -0.000002892 44 1 -0.000000864 0.000012070 -0.000007942 45 1 0.000012263 0.000004558 0.000004049 46 1 -0.000005841 -0.000003127 -0.000008205 47 1 -0.000008677 -0.000006998 -0.000001128 48 1 0.000004543 0.000003116 0.000005816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077124 RMS 0.000019265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042470 RMS 0.000009528 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= -1.10D-07 DEPred=-1.57D-07 R= 7.04D-01 Trust test= 7.04D-01 RLast= 5.59D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00115 0.00293 0.00317 0.00711 0.00990 Eigenvalues --- 0.01068 0.01106 0.01241 0.01532 0.01629 Eigenvalues --- 0.01713 0.01793 0.01861 0.02091 0.02100 Eigenvalues --- 0.02151 0.02157 0.02184 0.02185 0.02190 Eigenvalues --- 0.02203 0.02209 0.02216 0.02218 0.02233 Eigenvalues --- 0.02242 0.02252 0.02263 0.02268 0.02274 Eigenvalues --- 0.02364 0.02454 0.02483 0.02532 0.02867 Eigenvalues --- 0.03294 0.04417 0.04777 0.05018 0.05350 Eigenvalues --- 0.05538 0.05609 0.05695 0.05740 0.05871 Eigenvalues --- 0.06997 0.08002 0.08143 0.09416 0.12716 Eigenvalues --- 0.15592 0.15701 0.15979 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16021 0.16174 0.16336 0.17085 Eigenvalues --- 0.18767 0.18934 0.20642 0.22015 0.22383 Eigenvalues --- 0.22747 0.22868 0.23429 0.23551 0.23753 Eigenvalues --- 0.24353 0.24561 0.24676 0.24899 0.24980 Eigenvalues --- 0.24996 0.25007 0.25280 0.25899 0.26097 Eigenvalues --- 0.26553 0.28459 0.29003 0.29560 0.30624 Eigenvalues --- 0.31248 0.32990 0.34043 0.34464 0.34562 Eigenvalues --- 0.34604 0.34673 0.34776 0.35028 0.35314 Eigenvalues --- 0.35373 0.35492 0.35531 0.35545 0.35548 Eigenvalues --- 0.35623 0.35707 0.35786 0.36078 0.36396 Eigenvalues --- 0.37352 0.39811 0.40021 0.41926 0.42538 Eigenvalues --- 0.43150 0.43337 0.44866 0.45798 0.46692 Eigenvalues --- 0.46743 0.46903 0.46994 0.47212 0.47564 Eigenvalues --- 0.47718 0.48107 0.50027 0.51231 0.52723 Eigenvalues --- 0.53515 0.53723 0.54608 0.56576 0.60139 Eigenvalues --- 0.64496 0.67299 1.29702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.42802577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31550 0.03709 -0.21800 -0.21505 -0.11279 RFO-DIIS coefs: 0.22089 0.01641 -0.03286 -0.01085 -0.00034 Iteration 1 RMS(Cart)= 0.00062472 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00002 0.00001 -0.00004 -0.00003 3.28144 R2 3.24639 0.00000 -0.00001 0.00001 -0.00000 3.24639 R3 2.56046 -0.00001 -0.00003 -0.00001 -0.00004 2.56042 R4 2.53403 0.00004 0.00003 0.00004 0.00006 2.53409 R5 2.65098 0.00003 0.00004 0.00002 0.00006 2.65104 R6 1.83823 0.00001 -0.00001 0.00002 0.00001 1.83824 R7 2.54695 0.00001 -0.00007 0.00009 0.00002 2.54697 R8 2.54568 -0.00003 0.00004 -0.00008 -0.00004 2.54564 R9 2.73448 0.00001 0.00002 0.00003 0.00005 2.73453 R10 2.49298 -0.00001 -0.00002 0.00001 -0.00001 2.49297 R11 2.56918 -0.00000 0.00005 -0.00003 0.00001 2.56919 R12 2.49070 0.00001 -0.00006 0.00010 0.00003 2.49074 R13 2.45759 0.00001 0.00001 0.00001 0.00002 2.45761 R14 2.60994 -0.00001 -0.00001 0.00000 -0.00000 2.60993 R15 2.18729 -0.00000 0.00002 -0.00001 0.00001 2.18730 R16 2.04163 -0.00000 -0.00003 0.00002 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00002 0.00001 -0.00001 2.04396 R18 2.92980 -0.00003 -0.00002 -0.00004 -0.00006 2.92974 R19 2.06295 0.00001 -0.00003 0.00003 0.00000 2.06295 R20 2.06303 0.00000 -0.00001 -0.00000 -0.00001 2.06302 R21 2.94853 0.00000 0.00003 0.00004 0.00007 2.94860 R22 2.88015 -0.00004 -0.00002 -0.00009 -0.00012 2.88003 R23 2.89991 -0.00001 -0.00003 -0.00003 -0.00006 2.89985 R24 2.84674 -0.00001 -0.00009 0.00006 -0.00003 2.84671 R25 2.06621 0.00000 -0.00003 0.00002 -0.00001 2.06620 R26 2.06305 -0.00001 -0.00000 -0.00002 -0.00002 2.06303 R27 2.06406 0.00001 -0.00001 0.00003 0.00002 2.06408 R28 2.06423 -0.00001 -0.00001 -0.00000 -0.00001 2.06422 R29 2.58290 -0.00000 0.00002 -0.00002 0.00000 2.58290 R30 2.04028 -0.00001 -0.00000 -0.00001 -0.00001 2.04027 R31 2.78617 0.00001 0.00003 -0.00001 0.00002 2.78619 R32 2.71872 0.00002 -0.00003 0.00006 0.00003 2.71874 R33 2.64641 -0.00003 0.00003 -0.00006 -0.00004 2.64637 R34 2.64518 -0.00004 0.00003 -0.00007 -0.00004 2.64513 R35 2.61876 0.00003 0.00002 0.00003 0.00005 2.61881 R36 2.05020 -0.00000 -0.00001 0.00001 -0.00001 2.05019 R37 2.64475 -0.00004 0.00001 -0.00007 -0.00006 2.64469 R38 2.04867 -0.00001 -0.00001 -0.00001 -0.00002 2.04865 R39 2.64291 -0.00002 0.00001 -0.00004 -0.00002 2.64288 R40 2.62101 0.00003 0.00001 0.00003 0.00004 2.62105 R41 2.04879 -0.00001 -0.00001 -0.00002 -0.00002 2.04877 R42 2.04814 0.00000 -0.00001 0.00001 -0.00000 2.04814 R43 2.63443 0.00000 0.00001 0.00000 0.00001 2.63444 R44 2.63563 -0.00001 -0.00001 -0.00001 -0.00002 2.63561 R45 2.62054 -0.00003 -0.00001 -0.00003 -0.00005 2.62050 R46 2.04532 0.00000 0.00001 -0.00000 0.00001 2.04533 R47 2.61881 -0.00001 0.00002 -0.00002 -0.00000 2.61881 R48 2.62905 0.00000 -0.00002 0.00001 -0.00001 2.62904 R49 2.04711 -0.00000 0.00001 -0.00001 -0.00000 2.04711 R50 2.61634 0.00001 0.00002 0.00001 0.00003 2.61637 R51 2.04784 -0.00000 -0.00001 -0.00000 -0.00001 2.04784 A1 1.56143 -0.00001 -0.00006 0.00003 -0.00003 1.56140 A2 1.87459 0.00001 0.00011 -0.00004 0.00007 1.87466 A3 1.91385 0.00001 0.00016 -0.00016 -0.00000 1.91385 A4 2.10563 -0.00002 -0.00022 0.00009 -0.00013 2.10550 A5 2.26114 0.00001 0.00005 0.00005 0.00010 2.26124 A6 1.78875 -0.00002 -0.00027 0.00024 -0.00003 1.78873 A7 1.78650 -0.00002 -0.00020 0.00014 -0.00006 1.78644 A8 1.95564 0.00001 -0.00008 0.00008 -0.00000 1.95564 A9 2.00859 0.00002 0.00029 -0.00024 0.00005 2.00864 A10 2.12345 -0.00001 -0.00016 0.00016 0.00000 2.12346 A11 2.15112 -0.00002 -0.00013 0.00008 -0.00005 2.15107 A12 1.92703 0.00001 0.00002 0.00002 0.00004 1.92707 A13 2.14257 -0.00000 -0.00002 -0.00001 -0.00003 2.14255 A14 2.21357 -0.00001 -0.00001 -0.00000 -0.00001 2.21356 A15 1.94482 0.00000 -0.00008 0.00002 -0.00006 1.94476 A16 1.90735 -0.00000 0.00005 -0.00005 -0.00001 1.90734 A17 1.85622 -0.00001 -0.00001 -0.00011 -0.00012 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D115 -0.00177 0.00000 0.00006 0.00003 0.00009 -0.00168 D116 3.13825 0.00000 0.00001 0.00001 0.00002 3.13827 D117 -0.00023 -0.00000 -0.00006 0.00001 -0.00005 -0.00027 D118 3.14048 -0.00000 -0.00006 -0.00001 -0.00007 3.14041 D119 -3.14021 0.00000 -0.00001 0.00003 0.00002 -3.14019 D120 0.00049 0.00000 -0.00001 0.00001 0.00000 0.00049 D121 3.13039 -0.00000 0.00004 -0.00001 0.00002 3.13042 D122 0.00174 -0.00000 0.00001 -0.00007 -0.00005 0.00169 D123 -0.01034 0.00000 0.00004 0.00001 0.00005 -0.01029 D124 -3.13899 -0.00000 0.00001 -0.00005 -0.00003 -3.13902 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002782 0.000006 NO RMS Displacement 0.000625 0.000004 NO Predicted change in Energy=-6.810421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964327 7.929238 6.648658 2 9 0 -2.037293 10.790138 2.893481 3 9 0 2.327045 9.578015 -0.075747 4 8 0 1.106899 8.410230 4.411500 5 7 0 1.141569 11.148435 5.065846 6 7 0 2.166797 10.868918 5.894906 7 7 0 2.746386 12.498529 4.439542 8 7 0 -0.478313 7.356402 6.487933 9 7 0 3.707274 4.247614 12.059955 10 6 0 3.102156 11.703145 5.483186 11 6 0 1.507789 12.115334 4.202332 12 6 0 -0.086708 10.385996 5.128920 13 6 0 -0.047845 9.169083 4.169125 14 6 0 -1.328070 8.296934 4.356259 15 6 0 -1.293265 7.067703 3.438342 16 6 0 -1.457461 7.850864 5.789286 17 6 0 -2.196037 7.246961 8.025413 18 6 0 -0.874493 7.013842 7.765891 19 6 0 2.936652 4.719126 11.336386 20 6 0 0.109088 6.433381 8.698336 21 6 0 -0.140686 6.390796 10.075623 22 6 0 0.781015 5.827319 10.943637 23 6 0 1.976467 5.303582 10.438442 24 6 0 2.242023 5.350374 9.066130 25 6 0 1.311283 5.912895 8.205278 26 6 0 0.046249 9.669419 2.732624 27 6 0 1.161530 9.374591 1.949873 28 6 0 1.245218 9.874462 0.659106 29 6 0 0.256697 10.669377 0.101056 30 6 0 -0.860542 10.970518 0.873457 31 6 0 -0.943561 10.468755 2.161184 32 1 0 4.073144 11.744236 5.955119 33 1 0 0.845297 12.499524 3.438527 34 1 0 1.017246 8.018715 5.297462 35 1 0 -2.197807 8.911939 4.109632 36 1 0 -2.752990 7.037190 8.926231 37 1 0 -1.053643 6.817940 10.476994 38 1 0 0.587926 5.797297 12.009978 39 1 0 3.171780 4.944860 8.683354 40 1 0 1.506420 5.947750 7.139730 41 1 0 1.959911 8.766248 2.354809 42 1 0 0.366854 11.039931 -0.910902 43 1 0 -1.666713 11.587677 0.494589 44 1 0 -0.928451 11.037868 4.887530 45 1 0 -0.182996 10.043340 6.160973 46 1 0 -0.399063 6.477262 3.647170 47 1 0 -2.175495 6.445058 3.602752 48 1 0 -1.274317 7.374196 2.390053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810976 0.000000 3 F 8.714052 5.415996 0.000000 4 O 4.670236 4.225433 4.794567 0.000000 5 N 5.452238 3.866874 5.505230 2.815517 0.000000 6 N 5.961400 5.166153 6.110713 3.060886 1.347799 7 N 7.640082 5.309660 5.393801 4.404872 2.188709 8 N 2.556216 5.209706 7.475794 2.816916 4.361864 9 N 9.345949 12.642346 13.326420 9.087804 10.154887 10 C 7.238986 5.827014 6.001559 3.996605 2.079850 11 C 6.596039 4.004603 5.040945 3.732595 1.347096 12 C 4.077494 2.994211 5.793755 2.417238 1.447051 13 C 4.023824 2.865831 4.881216 1.402868 2.477226 14 C 2.840358 2.976370 5.885891 2.438229 3.838448 15 C 3.720325 3.834967 5.635347 2.917225 5.022903 16 C 1.736465 4.166680 7.190559 2.964308 4.260551 17 C 1.717914 6.238271 9.566654 5.032190 5.926225 18 C 2.540388 6.273189 8.849640 4.138569 5.333818 19 C 8.191530 11.527356 12.418422 8.057685 9.158493 20 C 3.985555 7.568660 9.580845 4.824988 6.040921 21 C 4.699345 8.633336 10.922380 6.141406 7.026889 22 C 6.073920 9.868001 11.742434 7.031816 7.936794 23 C 6.757809 10.155737 11.355256 6.836039 7.982740 24 C 6.292916 9.273897 10.072442 5.684787 7.129571 25 C 4.976902 7.950827 9.112643 4.546560 6.107022 26 C 5.237091 2.371294 3.619024 2.351416 2.971723 27 C 6.417968 3.623070 2.345836 2.644349 3.585555 28 C 7.574886 4.075018 1.340985 4.030331 4.588367 29 C 7.794514 3.615884 2.347056 4.940296 5.065732 30 C 6.857714 2.344735 3.605657 4.789953 4.649326 31 C 5.538056 1.354916 4.061298 3.675028 3.639614 32 H 8.034999 6.900824 6.641741 4.721966 3.120884 33 H 6.760598 3.395350 4.804260 4.211584 2.135740 34 H 4.205551 4.773900 5.746161 0.972753 3.140740 35 H 2.828410 2.243305 6.199625 3.356176 4.131306 36 H 2.455148 7.140792 10.644161 6.096456 6.853648 37 H 4.420618 8.617169 11.419607 6.632763 7.269984 38 H 6.775503 10.720576 12.782141 8.051933 8.784200 39 H 7.120275 9.737779 9.944926 5.875479 7.462738 40 H 4.914777 7.351004 8.118828 3.696845 5.610814 41 H 6.586793 4.512642 2.588698 2.254852 3.700570 42 H 8.827237 4.507288 2.583996 5.982554 6.027725 43 H 7.276025 2.555011 4.507120 5.755978 5.382915 44 H 4.112170 2.295023 6.112573 3.357638 2.080626 45 H 3.527473 3.830487 6.738955 2.718737 2.043284 46 H 4.206869 4.674692 5.559357 2.566805 5.119184 47 H 3.478878 4.404757 6.604517 3.910253 5.938460 48 H 4.615184 3.536132 4.889458 3.290866 5.219315 6 7 8 9 10 6 N 0.000000 7 N 2.260452 0.000000 8 N 4.436896 6.405939 0.000000 9 N 9.177285 11.272604 7.630933 0.000000 10 C 1.319221 1.359559 5.720441 9.960171 0.000000 11 C 2.202874 1.318040 5.640568 11.334946 2.086263 12 C 2.428628 3.600619 3.343457 10.005663 3.468319 13 C 3.282133 4.355005 2.974556 10.029306 4.250968 14 C 4.603980 5.853335 2.480065 10.054781 5.700801 15 C 5.697014 6.842153 3.169779 10.358114 6.707342 16 C 4.717526 6.410533 1.300512 8.887024 5.976945 17 C 6.057388 8.053880 2.307899 7.753882 7.375048 18 C 5.254678 7.365946 1.381117 6.861748 6.558509 19 C 8.247564 10.398162 6.490355 1.157470 9.113938 20 C 5.636255 7.866301 2.466351 5.387486 6.860470 21 C 6.546484 8.798011 3.730672 4.830901 7.734828 22 C 7.268273 9.522131 4.876198 3.507795 8.350423 23 C 7.186995 9.399300 5.083949 2.596164 8.171667 24 C 6.365268 8.529702 4.251056 3.510845 7.344046 25 C 5.534608 7.720808 2.869781 4.834508 6.644096 26 C 3.991935 4.267104 4.441571 11.392900 4.586960 27 C 4.336688 4.297582 5.230311 11.618109 4.655372 28 C 5.408498 4.840551 6.579240 12.950000 5.483069 29 C 6.103851 5.326050 7.232444 14.005742 6.175163 30 C 5.864304 5.297330 6.688069 13.827513 6.122852 31 C 4.875975 4.788173 5.350135 12.582469 5.378404 32 H 2.098563 2.150865 6.344504 9.674824 1.080383 33 H 3.230950 2.148528 6.123930 12.272488 3.147739 34 H 3.130825 4.877980 2.023011 8.196876 4.237495 35 H 5.105559 6.116986 3.321546 10.946851 6.145493 36 H 6.933640 8.955431 3.349829 7.703050 8.240657 37 H 6.912104 9.119218 4.066148 5.637257 8.128592 38 H 8.099893 10.338132 5.836151 3.483439 9.154202 39 H 6.624189 8.674607 4.894751 3.489175 7.477990 40 H 5.118943 7.193139 2.519585 5.651799 6.197990 41 H 4.122658 4.346789 5.001531 10.847174 4.440363 42 H 7.041879 6.034644 8.308155 15.017893 6.986135 43 H 6.661519 5.988969 7.432103 14.714413 6.902285 44 H 3.259435 3.979780 4.039444 10.910600 4.128340 45 H 2.504774 4.191963 2.722820 9.139072 3.742535 46 H 5.560809 6.839398 2.974744 9.623320 6.552812 47 H 6.609085 7.846633 3.469185 10.533756 7.683561 48 H 6.028129 6.828268 4.174513 11.318073 6.889179 11 12 13 14 15 11 C 0.000000 12 C 2.528161 0.000000 13 C 3.331891 1.550353 0.000000 14 C 4.758778 2.549934 1.560332 0.000000 15 C 5.823072 3.914703 2.549689 1.534533 0.000000 16 C 5.431099 2.956677 2.519849 1.506415 2.483392 17 C 7.213552 4.763662 4.814585 3.913886 4.678499 18 C 6.663291 4.352660 4.273773 3.671192 4.348098 19 C 10.374983 8.932343 8.948685 8.928087 9.262133 20 C 7.379364 5.329374 5.293623 4.938814 5.480556 21 C 8.365606 6.358806 6.527957 6.144459 6.770535 22 C 9.247299 7.439450 7.599237 7.344439 7.884837 23 C 9.247091 7.634045 7.638342 7.541424 7.924940 24 C 8.364229 6.803095 6.618662 6.603837 6.864363 25 C 7.384609 5.605978 5.361019 5.240685 5.553462 26 C 3.206032 2.504675 1.524049 2.531532 3.010193 27 C 3.564427 3.561934 2.535725 3.626312 3.682837 28 C 4.200584 4.692007 3.806548 4.772771 4.695310 29 C 4.525095 5.047539 4.346587 5.123156 5.148973 30 C 4.242759 4.364568 3.842795 4.415489 4.690186 31 C 3.589794 3.090065 2.554071 3.111753 3.649737 32 H 3.129062 4.453290 5.177233 6.604041 7.549998 33 H 1.081617 2.862353 3.524672 4.819493 5.837647 34 H 4.268751 2.617469 1.931556 2.542396 3.114356 35 H 4.899161 2.769211 2.166102 1.093388 2.161026 36 H 8.139841 5.722161 5.873060 4.949949 5.678790 37 H 8.602018 6.501376 6.806520 6.302867 7.047158 38 H 10.085786 8.298208 8.558745 8.276391 8.867117 39 H 8.617663 7.270330 6.970531 7.085817 7.207860 40 H 6.831355 5.126348 4.649433 4.615270 4.774182 41 H 3.851510 3.808927 2.735892 3.877740 3.826520 42 H 5.348213 6.092027 5.429431 6.175741 6.119682 43 H 4.909505 5.041575 4.687488 5.084895 5.406968 44 H 2.750581 1.091668 2.187219 2.820401 4.242104 45 H 3.314843 1.091704 2.179460 2.760095 4.183280 46 H 5.977638 4.191820 2.764362 2.162653 1.091709 47 H 6.788086 4.714150 3.502568 2.171485 1.092267 48 H 5.788165 4.240607 2.809084 2.172625 1.092340 16 17 18 19 20 16 C 0.000000 17 C 2.431143 0.000000 18 C 2.224282 1.366812 0.000000 19 C 7.738625 6.610369 5.704294 0.000000 20 C 3.595261 2.535417 1.474387 4.230023 0.000000 21 C 4.715759 3.026689 2.502303 3.722097 1.400401 22 C 5.972675 4.403891 3.774468 2.455425 2.420780 23 C 6.316261 5.197039 4.265616 1.438696 2.791329 24 C 5.538622 4.937257 3.764361 2.456633 2.420245 25 C 4.154358 3.756778 2.486516 3.724344 1.399744 26 C 3.861536 6.237769 5.764862 10.338498 6.787164 27 C 4.891006 7.260320 6.598832 10.626901 7.436403 28 C 6.141511 8.544499 7.948756 11.976758 8.818222 29 C 6.575585 8.973532 8.566927 12.993086 9.585336 30 C 5.852686 8.173059 7.947398 12.766027 9.096951 31 C 4.503395 6.807190 6.584371 11.502113 7.754138 32 H 6.765607 7.988381 7.080582 8.921985 7.172458 33 H 5.695507 7.607802 7.195587 11.282045 8.062610 34 H 2.528683 4.285150 3.268270 7.144229 3.860567 35 H 2.120195 4.255055 4.326912 9.806544 5.702737 36 H 3.490113 1.079664 2.208096 6.599567 2.933942 37 H 4.817117 2.738498 2.724069 4.589774 2.159504 38 H 6.862781 5.072350 4.650906 2.670710 3.406005 39 H 6.184687 5.877586 4.636242 2.672980 3.405290 40 H 3.772285 4.022508 2.682793 4.600760 2.148866 41 H 4.930718 7.192766 6.354886 9.899593 7.007720 42 H 7.641386 10.040555 9.645573 14.019718 10.659465 43 H 6.483932 8.708347 8.626669 13.634974 9.849959 44 H 3.354104 5.081738 4.947794 9.821062 6.066303 45 H 2.563077 3.917679 3.497398 8.053841 4.422141 46 H 2.756020 4.794848 4.180648 8.563999 5.076851 47 H 2.696812 4.494820 4.398619 9.429845 5.584302 48 H 3.437373 5.711658 5.402717 10.238091 6.526360 21 22 23 24 25 21 C 0.000000 22 C 1.385817 0.000000 23 C 2.407490 1.399510 0.000000 24 C 2.789060 2.426325 1.398552 0.000000 25 C 2.415532 2.790541 2.408475 1.387001 0.000000 26 C 8.043876 9.095182 9.064540 7.974263 6.757346 27 C 8.753662 9.675521 9.449498 8.246386 7.150933 28 C 10.135455 11.061936 10.819569 9.598908 8.523091 29 C 10.860763 11.886211 11.773314 10.611591 9.455934 30 C 10.303976 11.426099 11.473958 10.408257 9.167987 31 C 8.939390 10.082091 10.184231 9.166463 7.897547 32 H 7.962050 8.410311 8.122700 7.342538 6.833420 33 H 9.074126 10.042367 10.102472 9.204950 8.143878 34 H 5.178972 6.061132 5.892514 4.777341 3.602268 35 H 6.795657 8.067954 8.396346 7.547430 6.171085 36 H 2.926270 4.245339 5.259272 5.274000 4.278099 37 H 1.084915 2.136599 3.387673 3.873719 3.401864 38 H 2.150546 1.084098 2.154421 3.406174 3.874578 39 H 3.873187 3.406372 2.153553 1.084162 2.151069 40 H 3.395396 3.874329 3.393728 2.146854 1.083829 41 H 8.346631 9.153965 8.794058 7.535888 6.541432 42 H 11.940510 12.956579 12.818118 11.637374 10.501580 43 H 11.006023 12.180136 12.314334 11.298384 10.026283 44 H 7.009434 8.169978 8.493127 7.736937 6.503016 45 H 5.354191 6.448103 6.739831 6.028647 4.844856 46 H 6.434225 7.419801 7.289859 6.132727 4.901035 47 H 6.785385 7.937956 8.078886 7.110646 5.798626 48 H 7.830720 8.932022 8.923654 7.812202 6.529745 26 27 28 29 30 26 C 0.000000 27 C 1.394085 0.000000 28 C 2.403964 1.386707 0.000000 29 C 2.823005 2.431732 1.385815 0.000000 30 C 2.443692 2.791851 2.383591 1.391227 0.000000 31 C 1.394707 2.381860 2.720326 2.392697 1.384522 32 H 5.559247 5.489509 6.288161 7.070406 7.124829 33 H 3.024281 3.475817 3.843965 3.851571 3.439089 34 H 3.200945 3.614632 5.001011 5.882778 5.640128 35 H 2.739656 4.020417 4.968601 5.018154 4.061879 36 H 7.288699 8.334055 9.611510 10.006734 9.159673 37 H 8.325621 9.173617 10.536509 11.144984 10.464661 38 H 10.067574 10.692603 12.078808 12.871259 12.364562 39 H 8.215934 8.306827 9.612552 10.720244 10.656578 40 H 5.950252 6.228708 7.581938 8.567293 8.372389 41 H 2.149549 1.082342 2.148099 3.406206 3.874037 42 H 3.905941 3.404248 2.143541 1.083283 2.166853 43 H 3.409217 3.874863 3.382531 2.167407 1.083669 44 H 2.732456 3.970433 4.894683 4.944765 4.015212 45 H 3.456291 4.470831 5.686726 6.108015 5.410781 46 H 3.350308 3.702807 4.813850 5.529808 5.300547 47 H 4.011205 4.738133 5.668080 6.001859 5.445911 48 H 2.670074 3.182560 3.949121 4.294384 3.924896 31 32 33 34 35 31 C 0.000000 32 H 6.417797 0.000000 33 H 2.992597 4.162054 0.000000 34 H 4.436631 4.863181 4.854159 0.000000 35 H 2.791641 7.124083 4.752013 3.541942 0.000000 36 H 7.798431 8.807945 8.538130 5.324100 5.198320 37 H 9.082580 8.426132 9.242640 5.705962 6.799797 38 H 11.007575 9.174647 10.883743 7.083565 8.937381 39 H 9.486208 7.381546 9.486500 5.055182 8.092534 40 H 7.157361 6.449079 7.553922 2.814630 5.629317 41 H 3.371374 5.128001 4.044027 3.179092 4.515224 42 H 3.388383 7.834212 4.612683 6.935022 6.025910 43 H 2.133653 7.923879 3.975982 6.558103 4.528816 44 H 2.785153 5.162815 2.717026 3.615117 2.595374 45 H 4.093622 4.588044 3.808141 2.507058 3.089908 46 H 4.293792 7.284798 6.153016 2.665609 3.062189 47 H 4.448137 8.524107 6.768213 3.942338 2.518517 48 H 3.120590 7.771891 5.644559 3.757618 2.484842 36 37 38 39 40 36 H 0.000000 37 H 2.310999 0.000000 38 H 4.712595 2.467083 0.000000 39 H 6.288063 4.957799 4.297602 0.000000 40 H 4.745634 4.295170 4.958385 2.482334 0.000000 41 H 8.269502 8.879600 10.194082 7.491469 5.571809 42 H 11.069080 12.228131 13.945724 11.707572 9.593831 43 H 9.642589 11.080373 13.084957 11.601461 9.275530 44 H 5.970383 7.004683 8.971748 8.267099 6.075386 45 H 4.825812 5.457955 7.268705 6.603895 4.537175 46 H 5.807149 6.869573 8.448258 6.361000 4.013631 47 H 5.387351 6.975156 8.873418 7.527048 5.129720 48 H 6.709819 8.109053 9.924592 8.079299 5.685656 41 42 43 44 45 41 H 0.000000 42 H 4.286296 0.000000 43 H 4.957144 2.531960 0.000000 44 H 4.462910 5.941349 4.488346 0.000000 45 H 4.550812 7.162886 6.057582 1.779451 0.000000 46 H 3.531914 6.494659 6.136941 4.755825 4.368387 47 H 4.903760 6.924555 6.030428 4.929470 4.843778 48 H 3.521261 5.198784 4.636829 4.447416 4.747120 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775078 1.773713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368705 0.0723262 0.0649604 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2050386802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000453 0.000234 -0.000162 Rot= 1.000000 -0.000006 -0.000007 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102115 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009343 -0.000008740 -0.000006810 2 9 0.000000891 -0.000000611 -0.000004096 3 9 0.000012139 0.000002559 -0.000006827 4 8 0.000007412 -0.000004164 -0.000002916 5 7 -0.000012701 0.000041174 0.000003374 6 7 0.000010699 -0.000008074 0.000010446 7 7 0.000005523 0.000006731 0.000006752 8 7 -0.000008391 -0.000002448 0.000000905 9 7 -0.000007231 0.000007061 -0.000010460 10 6 -0.000015702 0.000003240 -0.000004332 11 6 -0.000011458 -0.000031948 0.000006988 12 6 0.000002182 -0.000032539 -0.000010621 13 6 -0.000022876 0.000032298 -0.000007820 14 6 0.000020672 -0.000005324 0.000001723 15 6 0.000008131 0.000002596 0.000008653 16 6 -0.000004972 -0.000003208 0.000001985 17 6 0.000001277 -0.000000411 -0.000000200 18 6 0.000003072 -0.000006166 -0.000001346 19 6 0.000018455 -0.000010108 0.000022283 20 6 0.000008054 -0.000004179 0.000003559 21 6 0.000003587 -0.000003892 -0.000020436 22 6 0.000014276 -0.000007057 -0.000009008 23 6 -0.000012267 0.000007213 -0.000006835 24 6 -0.000003907 0.000003011 0.000008775 25 6 -0.000012576 0.000006446 0.000005689 26 6 0.000001226 -0.000007367 -0.000000482 27 6 0.000009003 -0.000002819 -0.000002214 28 6 -0.000025462 0.000007478 0.000022080 29 6 0.000016991 0.000001289 -0.000011619 30 6 -0.000000025 -0.000002714 0.000005369 31 6 -0.000009331 0.000003628 0.000005941 32 1 -0.000003255 0.000006513 0.000002733 33 1 -0.000001579 0.000008604 -0.000000378 34 1 -0.000000974 -0.000001277 0.000002809 35 1 -0.000003071 0.000001088 -0.000003235 36 1 0.000000020 -0.000003643 -0.000003208 37 1 -0.000003405 -0.000002013 -0.000001137 38 1 0.000001402 -0.000002752 -0.000001348 39 1 0.000000960 0.000002347 0.000002920 40 1 0.000000841 0.000001784 -0.000002251 41 1 0.000001869 0.000005846 -0.000000953 42 1 -0.000001577 0.000001891 0.000003950 43 1 -0.000001290 -0.000000758 -0.000001243 44 1 -0.000004936 0.000005045 -0.000004629 45 1 0.000004688 0.000001235 0.000005724 46 1 0.000000682 0.000001385 -0.000004047 47 1 -0.000001356 -0.000006415 -0.000002152 48 1 0.000004949 -0.000001832 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041174 RMS 0.000009474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017287 RMS 0.000004097 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= -8.11D-08 DEPred=-6.81D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.69D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00142 0.00281 0.00314 0.00687 0.00975 Eigenvalues --- 0.01066 0.01106 0.01255 0.01476 0.01625 Eigenvalues --- 0.01670 0.01794 0.01862 0.02095 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02205 0.02210 0.02215 0.02223 0.02233 Eigenvalues --- 0.02242 0.02259 0.02265 0.02268 0.02344 Eigenvalues --- 0.02366 0.02453 0.02464 0.02549 0.02906 Eigenvalues --- 0.03298 0.04458 0.04803 0.05011 0.05455 Eigenvalues --- 0.05593 0.05674 0.05706 0.05875 0.06053 Eigenvalues --- 0.07002 0.08070 0.08144 0.09334 0.12687 Eigenvalues --- 0.15525 0.15935 0.15981 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16021 0.16094 0.16147 0.16395 0.17472 Eigenvalues --- 0.18759 0.19133 0.20845 0.22024 0.22336 Eigenvalues --- 0.22791 0.23038 0.23376 0.23546 0.24087 Eigenvalues --- 0.24368 0.24588 0.24670 0.24821 0.24993 Eigenvalues --- 0.25000 0.25046 0.25238 0.25958 0.26423 Eigenvalues --- 0.26682 0.28371 0.28939 0.29440 0.30708 Eigenvalues --- 0.31016 0.32921 0.33748 0.34502 0.34576 Eigenvalues --- 0.34583 0.34678 0.34821 0.35008 0.35348 Eigenvalues --- 0.35430 0.35493 0.35521 0.35544 0.35556 Eigenvalues --- 0.35625 0.35730 0.35847 0.36075 0.36441 Eigenvalues --- 0.37628 0.39916 0.40252 0.41977 0.42538 Eigenvalues --- 0.43056 0.43345 0.44798 0.45803 0.46684 Eigenvalues --- 0.46815 0.46835 0.47137 0.47199 0.47493 Eigenvalues --- 0.47822 0.48186 0.49101 0.50067 0.52845 Eigenvalues --- 0.53525 0.53632 0.54252 0.56170 0.60292 Eigenvalues --- 0.64681 0.70356 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.54953854D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42787 -0.28611 -0.14401 0.00563 -0.00516 RFO-DIIS coefs: 0.01023 -0.00355 -0.00490 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039909 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28144 -0.00001 -0.00002 -0.00002 -0.00004 3.28140 R2 3.24639 -0.00000 -0.00000 -0.00001 -0.00001 3.24638 R3 2.56042 -0.00000 -0.00002 -0.00000 -0.00002 2.56040 R4 2.53409 0.00001 0.00003 0.00001 0.00004 2.53413 R5 2.65104 0.00001 0.00002 0.00001 0.00003 2.65107 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54697 0.00001 0.00001 0.00002 0.00003 2.54700 R8 2.54564 -0.00002 -0.00001 -0.00002 -0.00004 2.54561 R9 2.73453 0.00000 0.00002 0.00001 0.00003 2.73456 R10 2.49297 -0.00000 -0.00001 -0.00000 -0.00001 2.49296 R11 2.56919 -0.00001 0.00001 -0.00001 -0.00000 2.56919 R12 2.49074 0.00000 0.00001 0.00000 0.00001 2.49075 R13 2.45761 -0.00001 0.00001 -0.00001 -0.00000 2.45761 R14 2.60993 -0.00000 -0.00000 -0.00000 -0.00001 2.60993 R15 2.18730 -0.00001 0.00000 -0.00001 -0.00001 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04396 0.00000 -0.00000 0.00001 0.00001 2.04396 R18 2.92974 -0.00001 -0.00003 -0.00002 -0.00004 2.92970 R19 2.06295 0.00001 -0.00000 0.00002 0.00001 2.06297 R20 2.06302 0.00000 -0.00001 0.00001 0.00001 2.06303 R21 2.94860 -0.00001 0.00005 -0.00005 0.00000 2.94860 R22 2.88003 -0.00001 -0.00005 0.00002 -0.00004 2.88000 R23 2.89985 -0.00000 -0.00003 -0.00000 -0.00003 2.89981 R24 2.84671 -0.00000 -0.00002 0.00000 -0.00002 2.84670 R25 2.06620 0.00001 -0.00001 0.00001 0.00001 2.06621 R26 2.06303 -0.00000 -0.00001 -0.00001 -0.00002 2.06301 R27 2.06408 0.00001 0.00001 0.00001 0.00002 2.06410 R28 2.06422 0.00000 -0.00001 0.00001 0.00000 2.06422 R29 2.58290 -0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00001 0.00000 -0.00000 2.04027 R31 2.78619 -0.00000 0.00001 -0.00002 -0.00001 2.78618 R32 2.71874 0.00002 0.00001 0.00003 0.00003 2.71878 R33 2.64637 -0.00002 -0.00001 -0.00002 -0.00003 2.64634 R34 2.64513 -0.00002 -0.00001 -0.00002 -0.00003 2.64510 R35 2.61881 0.00001 0.00002 -0.00000 0.00002 2.61883 R36 2.05019 0.00000 -0.00000 0.00001 0.00000 2.05020 R37 2.64469 -0.00002 -0.00002 -0.00001 -0.00004 2.64465 R38 2.04865 -0.00000 -0.00001 0.00000 -0.00001 2.04864 R39 2.64288 -0.00001 -0.00001 -0.00001 -0.00002 2.64286 R40 2.62105 0.00000 0.00002 -0.00001 0.00001 2.62106 R41 2.04877 -0.00000 -0.00001 0.00000 -0.00001 2.04876 R42 2.04814 0.00000 -0.00000 0.00001 0.00000 2.04814 R43 2.63444 0.00000 0.00001 0.00000 0.00001 2.63445 R44 2.63561 0.00000 -0.00001 0.00002 0.00001 2.63562 R45 2.62050 -0.00001 -0.00002 -0.00001 -0.00003 2.62047 R46 2.04533 -0.00000 0.00000 -0.00001 -0.00000 2.04533 R47 2.61881 -0.00001 0.00000 -0.00002 -0.00001 2.61880 R48 2.62904 0.00000 -0.00001 0.00001 0.00000 2.62904 R49 2.04711 -0.00000 0.00000 -0.00001 -0.00001 2.04710 R50 2.61637 0.00000 0.00001 -0.00000 0.00001 2.61638 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 -0.00002 0.00002 0.00001 1.56140 A2 1.87466 -0.00000 0.00005 -0.00005 0.00001 1.87466 A3 1.91385 0.00000 0.00000 0.00001 0.00001 1.91387 A4 2.10550 -0.00000 -0.00007 0.00001 -0.00007 2.10543 A5 2.26124 -0.00000 0.00005 -0.00003 0.00002 2.26127 A6 1.78873 -0.00001 -0.00002 -0.00002 -0.00004 1.78869 A7 1.78644 -0.00000 -0.00003 0.00001 -0.00003 1.78641 A8 1.95564 0.00000 -0.00001 0.00001 -0.00000 1.95564 A9 2.00864 0.00001 0.00003 0.00001 0.00004 2.00868 A10 2.12346 -0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15107 -0.00000 -0.00003 -0.00001 -0.00004 2.15103 A12 1.92707 0.00000 0.00002 -0.00001 0.00001 1.92708 A13 2.14255 0.00001 -0.00002 0.00005 0.00003 2.14257 A14 2.21356 -0.00001 0.00000 -0.00004 -0.00004 2.21352 A15 1.94476 0.00001 -0.00004 0.00005 0.00000 1.94477 A16 1.90734 -0.00000 0.00000 -0.00002 -0.00002 1.90732 A17 1.85610 -0.00001 -0.00005 -0.00004 -0.00009 1.85601 A18 1.92959 -0.00000 0.00004 -0.00002 0.00001 1.92960 A19 1.91888 0.00000 0.00004 0.00002 0.00006 1.91894 A20 1.90546 0.00000 0.00002 0.00002 0.00003 1.90550 A21 1.91587 0.00000 -0.00001 -0.00001 -0.00002 1.91584 A22 1.93081 -0.00000 -0.00004 -0.00006 -0.00010 1.93071 A23 1.86462 -0.00000 0.00000 -0.00002 -0.00002 1.86460 A24 1.92189 0.00000 0.00005 -0.00001 0.00004 1.92193 A25 1.90433 0.00000 -0.00002 0.00008 0.00006 1.90439 A26 1.92538 0.00000 0.00002 0.00003 0.00004 1.92542 A27 1.93627 0.00000 -0.00001 0.00001 0.00000 1.93628 A28 1.92845 0.00001 -0.00008 0.00004 -0.00004 1.92841 A29 1.88726 -0.00000 0.00004 -0.00002 0.00001 1.88727 A30 1.91111 -0.00001 0.00005 -0.00004 0.00000 1.91111 A31 1.91101 0.00000 -0.00000 0.00001 0.00000 1.91101 A32 1.88894 0.00000 0.00000 0.00001 0.00001 1.88895 A33 1.91494 0.00000 0.00007 -0.00002 0.00005 1.91499 A34 1.92653 0.00000 -0.00003 0.00002 -0.00001 1.92651 A35 1.92803 0.00000 -0.00004 0.00003 -0.00002 1.92801 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89770 -0.00000 0.00001 -0.00003 -0.00001 1.89769 A38 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98738 -0.00000 0.00002 -0.00001 0.00000 1.98739 A40 2.13171 0.00000 0.00000 0.00002 0.00003 2.13174 A41 2.16392 0.00000 -0.00002 -0.00001 -0.00003 2.16389 A42 1.92621 -0.00000 0.00002 -0.00003 -0.00001 1.92621 A43 2.11194 0.00000 -0.00000 0.00000 -0.00000 2.11194 A44 2.24472 0.00000 -0.00002 0.00002 0.00000 2.24472 A45 1.99406 -0.00000 -0.00002 0.00001 -0.00000 1.99406 A46 2.08458 -0.00000 0.00001 -0.00001 -0.00001 2.08457 A47 2.20444 0.00000 0.00001 0.00000 0.00001 2.20445 A48 2.11178 0.00000 0.00002 -0.00001 0.00001 2.11179 A49 2.09045 0.00000 -0.00001 0.00000 -0.00001 2.09045 A50 2.08095 -0.00000 -0.00001 0.00000 -0.00001 2.08095 A51 2.10570 0.00000 0.00000 -0.00000 0.00000 2.10570 A52 2.09667 -0.00000 -0.00000 0.00000 -0.00000 2.09667 A53 2.08064 -0.00000 0.00000 -0.00000 -0.00000 2.08064 A54 2.08769 0.00000 -0.00000 0.00001 0.00001 2.08770 A55 2.10470 0.00000 0.00000 -0.00000 0.00000 2.10470 A56 2.09076 -0.00000 0.00000 -0.00001 -0.00001 2.09075 A57 2.09072 0.00000 -0.00000 0.00001 0.00001 2.09073 A58 2.09358 0.00000 -0.00000 0.00001 0.00000 2.09358 A59 2.09888 -0.00001 0.00000 -0.00002 -0.00001 2.09887 A60 2.08882 0.00000 -0.00001 0.00001 0.00001 2.08882 A61 2.09066 -0.00000 0.00000 -0.00001 -0.00001 2.09065 A62 2.10370 -0.00000 0.00000 -0.00000 0.00000 2.10371 A63 2.10426 0.00000 0.00001 -0.00001 0.00000 2.10427 A64 2.08172 -0.00000 -0.00003 0.00001 -0.00002 2.08170 A65 2.09718 0.00000 0.00002 -0.00000 0.00002 2.09720 A66 2.10504 -0.00000 0.00001 -0.00003 -0.00001 2.10503 A67 2.13001 0.00000 -0.00003 0.00003 0.00000 2.13001 A68 2.04757 0.00000 0.00001 -0.00000 0.00001 2.04758 A69 2.08826 -0.00000 -0.00001 -0.00001 -0.00002 2.08825 A70 2.09315 0.00000 0.00002 0.00001 0.00003 2.09318 A71 2.10173 -0.00000 -0.00001 -0.00000 -0.00001 2.10171 A72 2.07040 -0.00000 -0.00001 -0.00001 -0.00001 2.07039 A73 2.07327 -0.00001 -0.00000 -0.00002 -0.00002 2.07325 A74 2.13951 0.00001 0.00001 0.00003 0.00004 2.13955 A75 2.06397 -0.00000 0.00000 -0.00002 -0.00002 2.06395 A76 2.09422 0.00000 0.00001 0.00002 0.00003 2.09425 A77 2.12499 0.00000 -0.00001 0.00000 -0.00001 2.12498 A78 2.07840 0.00000 -0.00000 0.00001 0.00001 2.07842 A79 2.12538 -0.00000 -0.00001 -0.00001 -0.00002 2.12536 A80 2.07940 -0.00000 0.00001 -0.00001 0.00001 2.07941 A81 2.07989 0.00001 -0.00000 0.00002 0.00002 2.07991 A82 2.05458 -0.00000 0.00001 -0.00002 -0.00000 2.05457 A83 2.14865 -0.00000 -0.00001 -0.00001 -0.00002 2.14863 A84 3.14008 0.00000 0.00007 -0.00002 0.00006 3.14014 A85 3.14359 0.00000 0.00003 -0.00004 -0.00001 3.14358 D1 -0.00104 0.00000 -0.00004 0.00016 0.00012 -0.00092 D2 3.12129 0.00000 0.00009 0.00008 0.00017 3.12146 D3 0.00752 -0.00000 0.00004 -0.00017 -0.00014 0.00738 D4 -3.10954 -0.00000 0.00002 -0.00007 -0.00005 -3.10959 D5 1.16865 -0.00000 -0.00008 0.00013 0.00005 1.16870 D6 -0.95581 0.00000 -0.00011 0.00019 0.00009 -0.95572 D7 -3.05192 0.00000 -0.00011 0.00021 0.00010 -3.05182 D8 0.00795 0.00000 0.00000 0.00018 0.00018 0.00813 D9 3.07933 -0.00000 -0.00019 -0.00002 -0.00021 3.07913 D10 -0.00998 -0.00000 -0.00000 -0.00021 -0.00021 -0.01019 D11 3.13683 -0.00000 0.00005 -0.00007 -0.00002 3.13681 D12 -3.07320 0.00000 0.00022 0.00001 0.00023 -3.07297 D13 0.07361 0.00000 0.00027 0.00015 0.00042 0.07403 D14 -1.58678 -0.00000 -0.00007 0.00003 -0.00004 -1.58682 D15 2.55882 0.00000 -0.00009 0.00004 -0.00005 2.55877 D16 0.50411 0.00000 -0.00008 0.00006 -0.00003 0.50408 D17 1.46901 -0.00001 -0.00031 -0.00021 -0.00052 1.46849 D18 -0.66857 -0.00000 -0.00033 -0.00020 -0.00053 -0.66910 D19 -2.72328 -0.00000 -0.00032 -0.00019 -0.00050 -2.72379 D20 -0.00365 -0.00000 -0.00000 -0.00010 -0.00010 -0.00376 D21 3.13131 -0.00000 -0.00000 -0.00009 -0.00009 3.13123 D22 -0.00207 -0.00000 0.00000 -0.00001 -0.00001 -0.00208 D23 -3.13691 -0.00000 0.00000 -0.00003 -0.00003 -3.13695 D24 0.00711 0.00000 0.00000 0.00013 0.00013 0.00724 D25 -3.13997 -0.00000 -0.00005 -0.00001 -0.00007 -3.14003 D26 -0.00575 -0.00000 0.00004 -0.00011 -0.00007 -0.00582 D27 -3.12767 -0.00000 -0.00010 -0.00002 -0.00012 -3.12779 D28 0.01190 -0.00000 -0.00001 -0.00003 -0.00004 0.01186 D29 3.13904 0.00000 -0.00001 0.00002 0.00001 3.13905 D30 0.92142 0.00000 -0.00014 -0.00003 -0.00017 0.92125 D31 3.05121 -0.00000 -0.00017 -0.00012 -0.00029 3.05092 D32 -1.11641 0.00000 -0.00013 -0.00004 -0.00017 -1.11658 D33 3.04615 -0.00000 -0.00014 -0.00004 -0.00018 3.04598 D34 -1.10724 -0.00001 -0.00016 -0.00013 -0.00030 -1.10754 D35 1.00832 -0.00000 -0.00012 -0.00006 -0.00018 1.00814 D36 -1.13192 0.00000 -0.00007 -0.00002 -0.00009 -1.13201 D37 0.99787 -0.00000 -0.00010 -0.00011 -0.00021 0.99766 D38 3.11344 0.00000 -0.00006 -0.00003 -0.00009 3.11335 D39 -0.99691 0.00000 0.00017 0.00002 0.00020 -0.99671 D40 1.12606 -0.00000 0.00017 0.00000 0.00018 1.12624 D41 -3.09276 0.00000 0.00016 0.00002 0.00018 -3.09258 D42 -3.11782 0.00000 0.00018 0.00009 0.00027 -3.11755 D43 -0.99485 0.00000 0.00018 0.00007 0.00025 -0.99460 D44 1.06951 0.00000 0.00017 0.00009 0.00025 1.06976 D45 1.06243 -0.00000 0.00016 -0.00002 0.00014 1.06257 D46 -3.09778 -0.00000 0.00016 -0.00004 0.00012 -3.09766 D47 -1.03342 -0.00000 0.00014 -0.00002 0.00012 -1.03330 D48 -0.03120 -0.00000 -0.00008 -0.00002 -0.00010 -0.03130 D49 -3.13570 -0.00000 -0.00003 0.00000 -0.00003 -3.13573 D50 2.03895 -0.00000 -0.00010 -0.00001 -0.00011 2.03884 D51 -1.06555 -0.00000 -0.00006 0.00002 -0.00004 -1.06559 D52 -2.13080 0.00000 -0.00004 0.00005 0.00001 -2.13079 D53 1.04788 0.00000 0.00001 0.00007 0.00008 1.04796 D54 1.01030 0.00000 0.00033 -0.00006 0.00028 1.01058 D55 3.10571 0.00000 0.00036 -0.00006 0.00030 3.10601 D56 -1.08165 0.00000 0.00030 -0.00003 0.00027 -1.08138 D57 -1.12280 -0.00000 0.00040 -0.00009 0.00032 -1.12248 D58 0.97261 -0.00000 0.00043 -0.00009 0.00034 0.97295 D59 3.06844 -0.00000 0.00037 -0.00006 0.00031 3.06875 D60 3.09196 -0.00000 0.00037 -0.00007 0.00030 3.09225 D61 -1.09582 0.00000 0.00039 -0.00008 0.00032 -1.09550 D62 1.00001 0.00000 0.00034 -0.00004 0.00029 1.00030 D63 2.35446 -0.00000 -0.00069 0.00006 -0.00063 2.35384 D64 -0.80837 -0.00000 -0.00054 -0.00003 -0.00057 -0.80894 D65 -1.79095 0.00000 -0.00072 0.00008 -0.00065 -1.79160 D66 1.32940 -0.00000 -0.00057 -0.00002 -0.00059 1.32881 D67 0.29113 -0.00000 -0.00069 0.00006 -0.00063 0.29050 D68 -2.87170 -0.00000 -0.00054 -0.00003 -0.00057 -2.87228 D69 -0.01245 0.00000 -0.00002 0.00015 0.00013 -0.01232 D70 -3.13843 0.00000 -0.00003 0.00010 0.00007 -3.13836 D71 3.10223 0.00000 -0.00001 0.00004 0.00004 3.10226 D72 -0.02375 -0.00000 -0.00001 -0.00001 -0.00002 -0.02377 D73 2.85292 0.00000 0.00007 0.00005 0.00013 2.85305 D74 -0.29103 0.00000 0.00010 0.00003 0.00013 -0.29090 D75 -0.30502 0.00000 0.00008 0.00011 0.00019 -0.30483 D76 2.83422 0.00000 0.00010 0.00009 0.00019 2.83440 D77 3.12638 0.00000 0.00004 -0.00001 0.00002 3.12641 D78 -0.03584 -0.00000 0.00004 -0.00002 0.00002 -0.03581 D79 -0.01286 0.00000 0.00002 0.00001 0.00002 -0.01284 D80 3.10810 0.00000 0.00002 0.00000 0.00002 3.10812 D81 -3.12978 -0.00000 -0.00003 0.00001 -0.00002 -3.12980 D82 0.00499 0.00000 -0.00002 0.00001 -0.00001 0.00498 D83 0.00949 -0.00000 -0.00001 -0.00001 -0.00002 0.00948 D84 -3.13892 -0.00000 0.00000 -0.00001 -0.00001 -3.13892 D85 0.00700 -0.00000 -0.00000 -0.00001 -0.00001 0.00699 D86 3.13864 -0.00000 -0.00002 0.00000 -0.00001 3.13863 D87 -3.11415 0.00000 -0.00001 -0.00001 -0.00001 -3.11416 D88 0.01749 0.00000 -0.00002 0.00001 -0.00001 0.01748 D89 3.14035 0.00000 -0.00002 0.00002 -0.00001 3.14034 D90 0.00231 0.00000 -0.00001 0.00001 -0.00000 0.00231 D91 0.00863 0.00000 -0.00001 0.00001 -0.00001 0.00862 D92 -3.12940 0.00000 -0.00000 -0.00000 -0.00000 -3.12941 D93 3.13953 0.00000 0.00003 -0.00002 0.00001 3.13954 D94 0.00060 0.00000 0.00001 -0.00000 0.00001 0.00061 D95 -0.00563 0.00000 0.00002 -0.00001 0.00001 -0.00562 D96 3.13863 0.00000 0.00000 0.00001 0.00001 3.13864 D97 -0.00035 0.00000 -0.00001 0.00001 0.00000 -0.00035 D98 -3.13506 -0.00000 -0.00002 0.00001 -0.00001 -3.13507 D99 3.13856 -0.00000 0.00001 -0.00001 -0.00000 3.13856 D100 0.00385 -0.00000 -0.00000 -0.00001 -0.00001 0.00384 D101 -3.10702 0.00000 0.00001 0.00005 0.00006 -3.10696 D102 0.02438 -0.00000 0.00004 -0.00001 0.00003 0.02441 D103 -0.00082 0.00000 -0.00003 0.00003 0.00000 -0.00082 D104 3.13059 -0.00000 -0.00000 -0.00003 -0.00003 3.13055 D105 -0.02401 -0.00000 -0.00005 0.00001 -0.00004 -0.02405 D106 3.10453 -0.00000 0.00000 -0.00005 -0.00005 3.10448 D107 -3.12968 0.00000 -0.00001 0.00003 0.00003 -3.12965 D108 -0.00113 0.00000 0.00005 -0.00003 0.00002 -0.00111 D109 -3.14151 -0.00000 0.00001 -0.00003 -0.00003 -3.14154 D110 0.00225 -0.00000 -0.00002 0.00001 -0.00000 0.00225 D111 0.01032 0.00000 -0.00002 0.00003 0.00001 0.01033 D112 -3.12910 0.00000 -0.00004 0.00007 0.00003 -3.12907 D113 -3.14110 0.00000 0.00002 -0.00001 0.00001 -3.14108 D114 -0.00115 0.00000 -0.00001 0.00004 0.00003 -0.00112 D115 -0.00168 -0.00000 0.00004 -0.00005 -0.00001 -0.00169 D116 3.13827 0.00000 0.00001 -0.00000 0.00001 3.13827 D117 -0.00027 0.00000 -0.00002 0.00005 0.00002 -0.00025 D118 3.14041 0.00000 -0.00003 0.00004 0.00001 3.14042 D119 -3.14019 0.00000 0.00001 0.00000 0.00001 -3.14018 D120 0.00049 -0.00000 0.00000 -0.00001 -0.00001 0.00049 D121 3.13042 -0.00000 0.00003 -0.00007 -0.00004 3.13038 D122 0.00169 -0.00000 -0.00002 -0.00001 -0.00003 0.00166 D123 -0.01029 -0.00000 0.00004 -0.00006 -0.00002 -0.01032 D124 -3.13902 -0.00000 -0.00001 0.00000 -0.00001 -3.13903 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002299 0.000006 NO RMS Displacement 0.000399 0.000004 NO Predicted change in Energy=-1.761472D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964113 7.929870 6.648796 2 9 0 -2.037617 10.789888 2.893221 3 9 0 2.327197 9.578533 -0.075620 4 8 0 1.106862 8.410442 4.411441 5 7 0 1.141291 11.148477 5.066021 6 7 0 2.166324 10.868892 5.895323 7 7 0 2.746472 12.498152 4.439758 8 7 0 -0.478317 7.356222 6.487826 9 7 0 3.707280 4.247248 12.059714 10 6 0 3.101866 11.702929 5.483650 11 6 0 1.507888 12.115034 4.202313 12 6 0 -0.087005 10.386021 5.128852 13 6 0 -0.047978 9.169169 4.169026 14 6 0 -1.328016 8.296742 4.356156 15 6 0 -1.292813 7.067382 3.438457 16 6 0 -1.457406 7.850885 5.789240 17 6 0 -2.195814 7.247754 8.025622 18 6 0 -0.874405 7.014066 7.765918 19 6 0 2.936634 4.718853 11.336236 20 6 0 0.109133 6.433465 8.698314 21 6 0 -0.140471 6.391106 10.075622 22 6 0 0.781212 5.827515 10.943596 23 6 0 1.976458 5.303426 10.438330 24 6 0 2.241836 5.349975 9.065984 25 6 0 1.311119 5.912617 8.205178 26 6 0 0.046115 9.669478 2.732535 27 6 0 1.161520 9.374847 1.949879 28 6 0 1.245224 9.874763 0.659145 29 6 0 0.256642 10.669522 0.100999 30 6 0 -0.860724 10.970449 0.873303 31 6 0 -0.943781 10.468666 2.161026 32 1 0 4.072755 11.744002 5.955791 33 1 0 0.845637 12.499204 3.438286 34 1 0 1.017197 8.018850 5.297370 35 1 0 -2.197885 8.911492 4.109345 36 1 0 -2.752689 7.038407 8.926585 37 1 0 -1.053279 6.818513 10.477058 38 1 0 0.588255 5.797679 12.009963 39 1 0 3.171438 4.944178 8.683143 40 1 0 1.506113 5.947298 7.139596 41 1 0 1.959993 8.766658 2.354858 42 1 0 0.366818 11.040114 -0.910939 43 1 0 -1.666958 11.587477 0.494354 44 1 0 -0.928704 11.037920 4.887350 45 1 0 -0.183387 10.043379 6.160904 46 1 0 -0.398660 6.477009 3.647640 47 1 0 -2.175075 6.444714 3.602667 48 1 0 -1.273540 7.373726 2.390130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810659 0.000000 3 F 8.714001 5.415995 0.000000 4 O 4.670069 4.225458 4.794514 0.000000 5 N 5.451509 3.867182 5.505231 2.815403 0.000000 6 N 5.960449 5.166428 6.110897 3.060775 1.347814 7 N 7.639361 5.310127 5.393385 4.404373 2.188707 8 N 2.556201 5.209862 7.475854 2.817010 4.361864 9 N 9.345973 12.642569 13.326423 9.087928 10.154950 10 C 7.238069 5.827371 6.001554 3.996266 2.079828 11 C 6.595428 4.005040 5.040418 3.732099 1.347077 12 C 4.076844 2.994335 5.793698 2.417211 1.447065 13 C 4.023551 2.865846 4.881193 1.402885 2.477221 14 C 2.840354 2.976489 5.885932 2.438158 3.838460 15 C 3.720673 3.835240 5.635520 2.917011 5.022864 16 C 1.736444 4.166690 7.190589 2.964272 4.260327 17 C 1.717910 6.238050 9.566623 5.032079 5.925466 18 C 2.540381 6.273202 8.849659 4.138575 5.333463 19 C 8.191553 11.527581 12.418468 8.057834 9.158544 20 C 3.985548 7.568756 9.580876 4.825058 6.040716 21 C 4.699349 8.633384 10.922307 6.141377 7.026493 22 C 6.073933 9.868104 11.742373 7.031828 7.936510 23 C 6.757811 10.155920 11.355294 6.836164 7.982721 24 C 6.292897 9.274124 10.072583 5.685016 7.129764 25 C 4.976871 7.951018 9.112791 4.546789 6.107158 26 C 5.236870 2.371303 3.619025 2.351399 2.971869 27 C 6.417837 3.623081 2.345834 2.644305 3.585598 28 C 7.574764 4.074996 1.341006 4.030273 4.588432 29 C 7.794396 3.615884 2.347051 4.940266 5.065910 30 C 6.857528 2.344728 3.605652 4.789932 4.649585 31 C 5.537807 1.354906 4.061308 3.675022 3.639871 32 H 8.034013 6.901182 6.641848 4.721669 3.120869 33 H 6.760205 3.395881 4.803423 4.211085 2.135742 34 H 4.205365 4.773936 5.746105 0.972756 3.140619 35 H 2.828339 2.243438 6.199616 3.356138 4.131516 36 H 2.455143 7.140477 10.644114 6.096322 6.852716 37 H 4.420632 8.617152 11.419471 6.632658 7.269391 38 H 6.775520 10.720650 12.782022 8.051896 8.783805 39 H 7.120246 9.738058 9.945145 5.875789 7.463136 40 H 4.914712 7.351217 8.119076 3.697203 5.611156 41 H 6.586724 4.512669 2.588668 2.254829 3.700506 42 H 8.827135 4.507278 2.584001 5.982521 6.027901 43 H 7.275840 2.555015 4.507106 5.755971 5.383226 44 H 4.111636 2.295159 6.112427 3.357627 2.080631 45 H 3.526669 3.830561 6.738942 2.718795 2.043229 46 H 4.207053 4.675066 5.559892 2.566739 5.119166 47 H 3.479536 4.404854 6.604625 3.910155 5.938441 48 H 4.615579 3.536534 4.889417 3.290409 5.219248 6 7 8 9 10 6 N 0.000000 7 N 2.260471 0.000000 8 N 4.436670 6.405724 0.000000 9 N 9.177169 11.272281 7.630916 0.000000 10 C 1.319216 1.359557 5.720135 9.959835 0.000000 11 C 2.202882 1.318048 5.640468 11.334820 2.086246 12 C 2.428607 3.600631 3.343594 10.005897 3.468288 13 C 3.282118 4.354811 2.974694 10.029468 4.250846 14 C 4.603847 5.853229 2.480037 10.054721 5.700632 15 C 5.696780 6.841908 3.169461 10.357614 6.707035 16 C 4.717101 6.410210 1.300511 8.887014 5.976503 17 C 6.056324 8.053030 2.307895 7.753931 7.373982 18 C 5.254031 7.365412 1.381114 6.861764 6.557813 19 C 8.247417 10.397840 6.490353 1.157466 9.113582 20 C 5.635762 7.865831 2.466341 5.387505 6.859867 21 C 6.545745 8.797354 3.730666 4.830935 7.733979 22 C 7.267674 9.521532 4.876191 3.507825 8.349667 23 C 7.186750 9.398930 5.083933 2.596179 8.171232 24 C 6.365316 8.529542 4.251019 3.510833 7.343896 25 C 5.534570 7.720616 2.869734 4.834510 6.643884 26 C 3.992131 4.267076 4.441665 11.393023 4.587065 27 C 4.336857 4.297279 5.230380 11.618172 4.655367 28 C 5.408722 4.840346 6.579298 12.950043 5.483170 29 C 6.104165 5.326159 7.232544 14.005834 6.175449 30 C 5.864642 5.297673 6.688180 13.827649 6.123230 31 C 4.876260 4.788465 5.350249 12.582624 5.378707 32 H 2.098559 2.150843 6.344126 9.674335 1.080384 33 H 3.230969 2.148516 6.123954 12.272440 3.147719 34 H 3.130620 4.877504 2.023073 8.197001 4.237096 35 H 5.105630 6.117186 3.321589 10.946895 6.145583 36 H 6.932378 8.954397 3.349824 7.703134 8.239380 37 H 6.911129 9.118410 4.066163 5.637298 8.127537 38 H 8.099156 10.337420 5.836149 3.483480 9.153305 39 H 6.624533 8.674644 4.894699 3.489135 7.478122 40 H 5.119198 7.193144 2.519491 5.651802 6.198054 41 H 4.122724 4.346195 5.001610 10.847226 4.440147 42 H 7.042211 6.034781 8.308251 15.017974 6.986456 43 H 6.661898 5.989483 7.432233 14.714583 6.902759 44 H 3.259414 3.979892 4.039712 10.910929 4.128354 45 H 2.504626 4.191937 2.722990 9.139386 3.742415 46 H 5.560563 6.839113 2.974226 9.622555 6.552469 47 H 6.608886 7.846430 3.469002 10.533404 7.683296 48 H 6.027871 6.827973 4.174182 11.317433 6.888834 11 12 13 14 15 11 C 0.000000 12 C 2.528170 0.000000 13 C 3.331659 1.550329 0.000000 14 C 4.758716 2.549952 1.560334 0.000000 15 C 5.822903 3.914687 2.549677 1.534515 0.000000 16 C 5.430864 2.956523 2.519813 1.506407 2.483375 17 C 7.212871 4.763095 4.814392 3.913877 4.678678 18 C 6.662918 4.352493 4.273767 3.671171 4.347968 19 C 10.374858 8.932570 8.948861 8.928049 9.261681 20 C 7.379077 5.329375 5.293696 4.938780 5.480274 21 C 8.365178 6.358675 6.527945 6.144429 6.770318 22 C 9.246937 7.439424 7.599277 7.344406 7.884539 23 C 9.246917 7.634213 7.638487 7.541375 7.924512 24 C 8.364210 6.803402 6.618889 6.603769 6.863840 25 C 7.384553 5.606235 5.361231 5.240616 5.552979 26 C 3.205897 2.504694 1.524030 2.531557 3.010309 27 C 3.563995 3.561904 2.535705 3.626330 3.682935 28 C 4.200220 4.691961 3.806507 4.772798 4.695487 29 C 4.525031 5.047552 4.346573 5.123240 5.149257 30 C 4.242960 4.364619 3.842780 4.415579 4.690485 31 C 3.589995 3.090127 2.554059 3.111829 3.649985 32 H 3.129040 4.453261 5.177136 6.603844 7.549640 33 H 1.081619 2.862407 3.524438 4.819536 5.837607 34 H 4.268331 2.617472 1.931577 2.542269 3.114000 35 H 4.899396 2.769376 2.166116 1.093391 2.161016 36 H 8.139006 5.721466 5.872817 4.949942 5.679051 37 H 8.601461 6.501084 6.806429 6.302863 7.047071 38 H 10.085341 8.298105 8.558740 8.276363 8.866864 39 H 8.617797 7.270770 6.970828 7.085732 7.207237 40 H 6.831443 5.126732 4.649725 4.615162 4.773574 41 H 3.850859 3.808882 2.735903 3.877759 3.826548 42 H 5.348162 6.092033 5.429413 6.175826 6.119985 43 H 4.909880 5.041658 4.687486 5.085010 5.407309 44 H 2.750715 1.091674 2.187213 2.820580 4.242291 45 H 3.314853 1.091707 2.179486 2.760078 4.183193 46 H 5.977450 4.191837 2.764515 2.162666 1.091699 47 H 6.787955 4.714147 3.502565 2.171466 1.092276 48 H 5.787949 4.240565 2.808930 2.172598 1.092340 16 17 18 19 20 16 C 0.000000 17 C 2.431134 0.000000 18 C 2.224277 1.366813 0.000000 19 C 7.738629 6.610410 5.704314 0.000000 20 C 3.595252 2.535422 1.474384 4.230045 0.000000 21 C 4.715755 3.026678 2.502294 3.722117 1.400383 22 C 5.972673 4.403900 3.774468 2.455431 2.420775 23 C 6.316249 5.197059 4.265618 1.438715 2.791333 24 C 5.538591 4.937272 3.764350 2.456644 2.420238 25 C 4.154319 3.756782 2.486495 3.724365 1.399727 26 C 3.861516 6.237608 5.764851 10.338639 6.787214 27 C 4.891005 7.260225 6.598832 10.626994 7.436439 28 C 6.141512 8.544407 7.948750 11.976834 8.818247 29 C 6.575619 8.973444 8.566949 12.993205 9.585394 30 C 5.852705 8.172918 7.947408 12.766180 9.097014 31 C 4.503391 6.807007 6.584367 11.502280 7.754200 32 H 6.765115 7.987202 7.079777 8.921473 7.171718 33 H 5.695424 7.607351 7.195393 11.282009 8.062476 34 H 2.528598 4.285019 3.268253 7.144377 3.860629 35 H 2.120199 4.255027 4.326933 9.806603 5.702771 36 H 3.490102 1.079662 2.208097 6.599633 2.933955 37 H 4.817130 2.738461 2.724062 4.589789 2.159489 38 H 6.862782 5.072350 4.650903 2.670704 3.405995 39 H 6.184643 5.877600 4.636225 2.672977 3.405277 40 H 3.772208 4.022498 2.682748 4.600788 2.148840 41 H 4.930744 7.192730 6.354916 9.899682 7.007775 42 H 7.641425 10.040477 9.645596 14.019828 10.659520 43 H 6.483969 8.708207 8.626695 13.635155 9.850041 44 H 3.354120 5.081306 4.947777 9.821383 6.066429 45 H 2.562867 3.916957 3.497186 8.054140 4.422160 46 H 2.755890 4.794845 4.180308 8.563283 5.076324 47 H 2.696937 4.495313 4.398700 9.429542 5.584206 48 H 3.437359 5.711850 5.402569 10.237516 6.526030 21 22 23 24 25 21 C 0.000000 22 C 1.385826 0.000000 23 C 2.407486 1.399491 0.000000 24 C 2.789033 2.426291 1.398544 0.000000 25 C 2.415497 2.790515 2.408476 1.387007 0.000000 26 C 8.043846 9.095194 9.064651 7.974452 6.757518 27 C 8.753605 9.675492 9.449571 8.246553 7.151096 28 C 10.135386 11.061892 10.819625 9.599057 8.523236 29 C 10.860739 11.886215 11.773409 10.611765 9.456098 30 C 10.303972 11.426134 11.474079 10.408441 9.168149 31 C 8.939387 10.082133 10.184363 9.166657 7.897717 32 H 7.961016 8.409356 8.122108 7.342285 6.833112 33 H 9.073891 10.042174 10.102405 9.204990 8.143897 34 H 5.178942 6.061147 5.892638 4.777562 3.602493 35 H 6.795716 8.068018 8.396388 7.547437 6.171078 36 H 2.926255 4.245357 5.259312 5.274042 4.278127 37 H 1.084917 2.136608 3.387667 3.873695 3.401832 38 H 2.150552 1.084096 2.154397 3.406139 3.874550 39 H 3.873156 3.406333 2.153536 1.084158 2.151072 40 H 3.395357 3.874305 3.393735 2.146871 1.083831 41 H 8.346580 9.153934 8.794132 7.536072 6.541623 42 H 11.940483 12.956577 12.818206 11.637541 10.501738 43 H 11.006050 12.180203 12.314480 11.298582 10.026454 44 H 7.009448 8.170082 8.493395 7.737314 6.503347 45 H 5.354060 6.448108 6.740063 6.029033 4.845183 46 H 6.433739 7.419226 7.289167 6.131956 4.900310 47 H 6.785399 7.937872 8.078617 7.110232 5.798257 48 H 7.830464 8.931660 8.923124 7.811560 6.529172 26 27 28 29 30 26 C 0.000000 27 C 1.394090 0.000000 28 C 2.403945 1.386693 0.000000 29 C 2.823012 2.431737 1.385808 0.000000 30 C 2.443692 2.791851 2.383571 1.391229 0.000000 31 C 1.394711 2.381873 2.720315 2.392713 1.384528 32 H 5.559394 5.489583 6.288358 7.070772 7.125257 33 H 3.024015 3.475161 3.843304 3.851252 3.439171 34 H 3.200929 3.614589 5.000953 5.882752 5.640114 35 H 2.739650 4.020397 4.968578 5.018188 4.061930 36 H 7.288490 8.333931 9.611388 10.006600 9.159467 37 H 8.325520 9.173492 10.536374 11.144898 10.464595 38 H 10.067543 10.692524 12.078713 12.871218 12.364558 39 H 8.216194 8.307072 9.612779 10.720485 10.656823 40 H 5.950496 6.228965 7.582169 8.567522 8.372598 41 H 2.149570 1.082340 2.148077 3.406197 3.874035 42 H 3.905943 3.404253 2.143549 1.083279 2.166848 43 H 3.409222 3.874864 3.382507 2.167397 1.083669 44 H 2.732422 3.970338 4.894549 4.944686 4.015190 45 H 3.456326 4.470844 5.686714 6.108039 5.410820 46 H 3.350686 3.703244 4.814373 5.530393 5.301080 47 H 4.011224 4.738170 5.668157 6.001994 5.446029 48 H 2.670057 3.182424 3.949135 4.294630 3.925252 31 32 33 34 35 31 C 0.000000 32 H 6.418127 0.000000 33 H 2.992740 4.162025 0.000000 34 H 4.436630 4.862788 4.853781 0.000000 35 H 2.791686 7.124142 4.752370 3.541887 0.000000 36 H 7.798180 8.806528 8.537545 5.323957 5.198274 37 H 9.082510 8.424874 9.242317 5.705861 6.799886 38 H 11.007580 9.173521 10.883489 7.083538 8.937459 39 H 9.486464 7.381628 9.486637 5.055475 8.092517 40 H 7.157577 6.449095 7.554032 2.814990 5.629251 41 H 3.371395 5.127871 4.043205 3.179065 4.515213 42 H 3.388391 7.834628 4.612371 6.934992 6.025942 43 H 2.133663 7.924399 3.976319 6.558105 4.528900 44 H 2.785160 5.162820 2.717245 3.615166 2.595728 45 H 4.093665 4.587912 3.808230 2.507152 3.090026 46 H 4.294240 7.284389 6.152961 2.665245 3.062203 47 H 4.448214 8.523792 6.768203 3.942147 2.518380 48 H 3.120879 7.771494 5.644472 3.757087 2.484923 36 37 38 39 40 36 H 0.000000 37 H 2.310912 0.000000 38 H 4.712593 2.467090 0.000000 39 H 6.288111 4.957771 4.297561 0.000000 40 H 4.745655 4.295131 4.958359 2.482356 0.000000 41 H 8.269451 8.879482 10.193996 7.491738 5.572120 42 H 11.068959 12.228043 13.945675 11.707806 9.594054 43 H 9.642373 11.080342 13.084991 11.601714 9.275734 44 H 5.969794 7.004551 8.971784 8.267581 6.075803 45 H 4.824952 5.457623 7.268623 6.604422 4.537634 46 H 5.807227 6.869214 8.447719 6.360147 4.012794 47 H 5.387969 6.975342 8.873403 7.526490 5.129175 48 H 6.710109 8.108956 9.924283 8.078524 5.684945 41 42 43 44 45 41 H 0.000000 42 H 4.286284 0.000000 43 H 4.957143 2.531936 0.000000 44 H 4.462815 5.941257 4.488367 0.000000 45 H 4.550833 7.162902 6.057641 1.779480 0.000000 46 H 3.532282 6.495268 6.137481 4.756020 4.368276 47 H 4.903798 6.924706 6.030572 4.929644 4.843737 48 H 3.520971 5.199060 4.637288 4.447621 4.747022 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775062 1.773718 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368853 0.0723260 0.0649620 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2269273877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000339 0.000218 -0.000201 Rot= 1.000000 -0.000007 -0.000005 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1110 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3050 811. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102116 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004890 0.000002786 -0.000001083 2 9 -0.000000789 -0.000003503 0.000002240 3 9 0.000001026 0.000004481 0.000001356 4 8 0.000008538 0.000001630 0.000000874 5 7 -0.000013511 -0.000001556 -0.000005322 6 7 -0.000001637 0.000013363 0.000008957 7 7 -0.000000373 -0.000006234 0.000005092 8 7 -0.000003535 0.000001223 0.000001181 9 7 -0.000003109 0.000003920 -0.000003633 10 6 0.000005749 0.000005038 -0.000001767 11 6 -0.000013923 0.000000474 0.000010472 12 6 0.000004157 -0.000006737 -0.000008617 13 6 -0.000008760 0.000000596 0.000002193 14 6 0.000013169 0.000004516 0.000000981 15 6 -0.000002946 -0.000001744 -0.000000353 16 6 -0.000007656 -0.000012473 -0.000001006 17 6 -0.000001484 -0.000011262 -0.000002814 18 6 0.000003288 0.000001684 -0.000000647 19 6 0.000007569 -0.000002510 0.000005875 20 6 0.000001575 -0.000000519 -0.000000469 21 6 0.000002135 -0.000004666 -0.000001768 22 6 -0.000002158 0.000000513 -0.000005749 23 6 0.000001545 -0.000000418 0.000000593 24 6 -0.000004513 0.000003924 -0.000001292 25 6 0.000003138 -0.000000353 0.000000592 26 6 -0.000000576 0.000000386 -0.000003259 27 6 0.000003490 -0.000001528 0.000003289 28 6 -0.000002339 0.000004733 0.000000502 29 6 0.000006123 0.000001681 -0.000004148 30 6 0.000000323 -0.000001389 0.000004982 31 6 -0.000001813 0.000002659 -0.000002278 32 1 -0.000002869 0.000004548 0.000003668 33 1 -0.000002256 0.000004458 0.000000488 34 1 0.000001314 -0.000000793 0.000000530 35 1 -0.000001735 0.000001351 -0.000002519 36 1 -0.000001049 -0.000005287 -0.000003168 37 1 -0.000001472 -0.000002910 -0.000000343 38 1 -0.000000447 -0.000002280 0.000000417 39 1 0.000003686 0.000001681 0.000000446 40 1 0.000002917 0.000000696 -0.000000493 41 1 0.000000717 0.000004692 0.000001112 42 1 0.000000385 0.000001915 0.000002029 43 1 -0.000002026 -0.000000694 0.000000507 44 1 -0.000005927 0.000000378 -0.000001424 45 1 -0.000001403 -0.000001642 0.000000928 46 1 0.000004604 0.000001081 -0.000001345 47 1 0.000003936 -0.000003312 -0.000002600 48 1 0.000004029 -0.000002598 -0.000003207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013923 RMS 0.000004263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009475 RMS 0.000002348 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= -1.33D-08 DEPred=-1.76D-08 R= 7.55D-01 Trust test= 7.55D-01 RLast= 2.30D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00125 0.00289 0.00317 0.00662 0.00946 Eigenvalues --- 0.01050 0.01107 0.01249 0.01421 0.01616 Eigenvalues --- 0.01668 0.01795 0.01867 0.02096 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02204 0.02209 0.02215 0.02223 0.02233 Eigenvalues --- 0.02242 0.02262 0.02267 0.02275 0.02361 Eigenvalues --- 0.02383 0.02455 0.02515 0.02685 0.03153 Eigenvalues --- 0.03606 0.04553 0.04803 0.05029 0.05517 Eigenvalues --- 0.05616 0.05672 0.05855 0.05972 0.06224 Eigenvalues --- 0.07004 0.08106 0.08292 0.09360 0.12661 Eigenvalues --- 0.15439 0.15936 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16012 0.16023 0.16256 0.16413 0.17240 Eigenvalues --- 0.18783 0.19098 0.20820 0.22027 0.22254 Eigenvalues --- 0.22774 0.23010 0.23192 0.23554 0.23939 Eigenvalues --- 0.24386 0.24478 0.24674 0.24824 0.24994 Eigenvalues --- 0.25005 0.25047 0.25222 0.25972 0.26178 Eigenvalues --- 0.27036 0.28326 0.29020 0.29373 0.30695 Eigenvalues --- 0.31005 0.33057 0.33944 0.34536 0.34578 Eigenvalues --- 0.34618 0.34691 0.34819 0.35066 0.35341 Eigenvalues --- 0.35419 0.35493 0.35538 0.35542 0.35563 Eigenvalues --- 0.35616 0.35740 0.35828 0.36077 0.36629 Eigenvalues --- 0.37804 0.39841 0.40248 0.41956 0.42527 Eigenvalues --- 0.42957 0.43530 0.44577 0.45802 0.46704 Eigenvalues --- 0.46763 0.46937 0.47061 0.47182 0.47340 Eigenvalues --- 0.47799 0.48139 0.49380 0.50064 0.52799 Eigenvalues --- 0.53290 0.53644 0.54172 0.56141 0.60194 Eigenvalues --- 0.64718 0.70245 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.14616447D-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: 1.20282 -0.20282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022235 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 3.28140 -0.00000 -0.00001 -0.00001 -0.00002 3.28138 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00001 0.00000 0.00001 2.53415 R5 2.65107 0.00001 0.00001 0.00002 0.00003 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54700 0.00001 0.00001 0.00001 0.00002 2.54702 R8 2.54561 -0.00000 -0.00001 -0.00001 -0.00001 2.54559 R9 2.73456 -0.00000 0.00001 -0.00000 0.00000 2.73456 R10 2.49296 0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56919 -0.00001 -0.00000 -0.00001 -0.00001 2.56918 R12 2.49075 0.00001 0.00000 0.00000 0.00001 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60993 -0.00000 -0.00000 -0.00001 -0.00001 2.60992 R15 2.18729 -0.00001 -0.00000 -0.00000 -0.00001 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04396 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92970 -0.00000 -0.00001 -0.00002 -0.00003 2.92967 R19 2.06297 0.00000 0.00000 0.00001 0.00001 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94860 -0.00000 0.00000 -0.00001 -0.00000 2.94860 R22 2.88000 -0.00000 -0.00001 -0.00001 -0.00001 2.87999 R23 2.89981 0.00000 -0.00001 0.00000 -0.00000 2.89981 R24 2.84670 0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06621 0.00000 0.00000 0.00001 0.00001 2.06622 R26 2.06301 0.00000 -0.00000 -0.00000 -0.00000 2.06301 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R28 2.06422 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00001 0.00001 0.00001 2.71879 R33 2.64634 -0.00000 -0.00001 -0.00000 -0.00001 2.64633 R34 2.64510 -0.00000 -0.00001 -0.00000 -0.00001 2.64509 R35 2.61883 -0.00000 0.00000 -0.00000 0.00000 2.61883 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00001 -0.00000 -0.00001 2.64465 R38 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63445 -0.00000 0.00000 -0.00000 0.00000 2.63445 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62047 0.00000 -0.00001 0.00000 -0.00000 2.62047 R46 2.04533 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61880 -0.00000 -0.00000 -0.00000 -0.00001 2.61879 R48 2.62904 0.00000 0.00000 0.00001 0.00001 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00002 0.00002 1.87468 A3 1.91387 -0.00001 0.00000 -0.00000 0.00000 1.91387 A4 2.10543 0.00001 -0.00001 0.00001 -0.00001 2.10542 A5 2.26127 -0.00000 0.00000 -0.00001 -0.00000 2.26127 A6 1.78869 0.00001 -0.00001 -0.00000 -0.00001 1.78869 A7 1.78641 0.00001 -0.00001 0.00000 -0.00000 1.78641 A8 1.95564 0.00000 -0.00000 0.00001 0.00000 1.95565 A9 2.00868 -0.00001 0.00001 0.00000 0.00001 2.00868 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15103 0.00000 -0.00001 -0.00000 -0.00001 2.15102 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14257 0.00000 0.00001 0.00002 0.00003 2.14260 A14 2.21352 -0.00000 -0.00001 -0.00002 -0.00003 2.21349 A15 1.94477 0.00000 0.00000 0.00001 0.00001 1.94478 A16 1.90732 -0.00000 -0.00000 -0.00001 -0.00001 1.90731 A17 1.85601 -0.00000 -0.00002 0.00000 -0.00002 1.85599 A18 1.92960 -0.00000 0.00000 -0.00002 -0.00001 1.92959 A19 1.91894 0.00000 0.00001 0.00001 0.00002 1.91896 A20 1.90550 0.00000 0.00001 0.00000 0.00001 1.90551 A21 1.91584 0.00000 -0.00001 0.00001 0.00001 1.91585 A22 1.93071 0.00000 -0.00002 0.00004 0.00002 1.93073 A23 1.86460 -0.00000 -0.00000 0.00001 0.00000 1.86460 A24 1.92193 -0.00000 0.00001 -0.00001 -0.00001 1.92192 A25 1.90439 -0.00000 0.00001 -0.00002 -0.00001 1.90438 A26 1.92542 -0.00000 0.00001 -0.00003 -0.00002 1.92540 A27 1.93628 0.00000 0.00000 0.00001 0.00001 1.93629 A28 1.92841 0.00001 -0.00001 0.00004 0.00003 1.92844 A29 1.88727 -0.00000 0.00000 -0.00002 -0.00002 1.88725 A30 1.91111 -0.00001 0.00000 -0.00001 -0.00001 1.91110 A31 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A32 1.88895 -0.00000 0.00000 -0.00001 -0.00001 1.88895 A33 1.91499 -0.00000 0.00001 -0.00001 -0.00000 1.91499 A34 1.92651 0.00000 -0.00000 0.00001 0.00000 1.92652 A35 1.92801 0.00000 -0.00000 0.00002 0.00001 1.92803 A36 1.90126 0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89769 -0.00000 -0.00000 -0.00001 -0.00001 1.89767 A38 1.89484 -0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 0.00000 1.98739 A40 2.13174 0.00000 0.00001 0.00001 0.00002 2.13175 A41 2.16389 -0.00000 -0.00001 -0.00001 -0.00002 2.16387 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11194 -0.00000 -0.00000 -0.00000 -0.00000 2.11194 A44 2.24472 0.00000 0.00000 0.00001 0.00001 2.24473 A45 1.99406 -0.00000 -0.00000 -0.00000 -0.00001 1.99406 A46 2.08457 -0.00000 -0.00000 -0.00000 -0.00000 2.08457 A47 2.20445 0.00000 0.00000 0.00001 0.00001 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 0.00000 2.11179 A49 2.09045 0.00000 -0.00000 0.00000 0.00000 2.09045 A50 2.08095 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A52 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08064 -0.00000 -0.00000 -0.00001 -0.00001 2.08063 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09073 0.00000 0.00000 0.00000 0.00001 2.09074 A58 2.09358 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09887 -0.00000 -0.00000 -0.00001 -0.00001 2.09886 A60 2.08882 0.00000 0.00000 0.00001 0.00001 2.08883 A61 2.09065 -0.00000 -0.00000 -0.00000 -0.00001 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08170 0.00000 -0.00000 0.00001 0.00000 2.08170 A65 2.09720 -0.00000 0.00000 -0.00000 0.00000 2.09720 A66 2.10503 0.00000 -0.00000 0.00002 0.00001 2.10504 A67 2.13001 -0.00001 0.00000 -0.00002 -0.00002 2.12999 A68 2.04758 0.00000 0.00000 0.00001 0.00001 2.04759 A69 2.08825 -0.00000 -0.00000 -0.00001 -0.00001 2.08823 A70 2.09318 0.00000 0.00001 0.00001 0.00001 2.09319 A71 2.10171 0.00000 -0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 -0.00000 -0.00000 -0.00001 2.07039 A73 2.07325 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-0.00000 -0.00001 -0.00001 -0.00169 D116 3.13827 0.00000 0.00000 0.00000 0.00001 3.13828 D117 -0.00025 0.00000 0.00000 0.00000 0.00001 -0.00024 D118 3.14042 0.00000 0.00000 0.00001 0.00001 3.14043 D119 -3.14018 -0.00000 0.00000 -0.00001 -0.00001 -3.14019 D120 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D121 3.13038 0.00000 -0.00001 0.00001 0.00000 3.13038 D122 0.00166 0.00000 -0.00001 -0.00000 -0.00001 0.00166 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13903 -0.00000 -0.00000 -0.00001 -0.00001 -3.13904 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001023 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-6.379055D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963976 7.930246 6.648944 2 9 0 -2.037609 10.789772 2.893266 3 9 0 2.327216 9.578558 -0.075614 4 8 0 1.107010 8.410594 4.411547 5 7 0 1.141198 11.148739 5.065901 6 7 0 2.166245 10.869408 5.895286 7 7 0 2.746356 12.498256 4.439243 8 7 0 -0.478280 7.356225 6.487914 9 7 0 3.707080 4.246707 12.059673 10 6 0 3.101787 11.703300 5.483321 11 6 0 1.507739 12.115120 4.201985 12 6 0 -0.087006 10.386140 5.128822 13 6 0 -0.047888 9.169240 4.169081 14 6 0 -1.327889 8.296769 4.356232 15 6 0 -1.292636 7.067364 3.438598 16 6 0 -1.457330 7.850964 5.789329 17 6 0 -2.195773 7.247914 8.025717 18 6 0 -0.874381 7.014122 7.766012 19 6 0 2.936477 4.718437 11.336235 20 6 0 0.109111 6.433407 8.698385 21 6 0 -0.140529 6.390934 10.075678 22 6 0 0.781109 5.827232 10.943627 23 6 0 1.976343 5.303136 10.438354 24 6 0 2.241753 5.349795 9.066020 25 6 0 1.311085 5.912552 8.205236 26 6 0 0.046174 9.669476 2.732570 27 6 0 1.161587 9.374874 1.949913 28 6 0 1.245236 9.874757 0.659165 29 6 0 0.256615 10.669450 0.101001 30 6 0 -0.860758 10.970341 0.873316 31 6 0 -0.943772 10.468597 2.161056 32 1 0 4.072695 11.744501 5.955411 33 1 0 0.845474 12.499124 3.437883 34 1 0 1.017341 8.018967 5.297463 35 1 0 -2.197773 8.911485 4.109363 36 1 0 -2.752674 7.038611 8.926673 37 1 0 -1.053330 6.818341 10.477133 38 1 0 0.588121 5.797311 12.009987 39 1 0 3.171348 4.943991 8.683169 40 1 0 1.506112 5.947319 7.139663 41 1 0 1.960106 8.766754 2.354899 42 1 0 0.366751 11.040012 -0.910949 43 1 0 -1.667036 11.587308 0.494358 44 1 0 -0.928784 11.037935 4.887289 45 1 0 -0.183307 10.043576 6.160910 46 1 0 -0.398490 6.477010 3.647853 47 1 0 -2.174903 6.444695 3.602794 48 1 0 -1.273304 7.373642 2.390251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810422 0.000000 3 F 8.713972 5.415992 0.000000 4 O 4.670075 4.225434 4.794544 0.000000 5 N 5.451346 3.867042 5.505205 2.815455 0.000000 6 N 5.960356 5.166319 6.110962 3.060920 1.347823 7 N 7.639201 5.309923 5.392981 4.404226 2.188705 8 N 2.556191 5.209821 7.475925 2.817115 4.362108 9 N 9.345985 12.642633 13.326584 9.088022 10.155523 10 C 7.237962 5.827204 6.001353 3.996217 2.079828 11 C 6.595226 4.004845 5.040192 3.732026 1.347070 12 C 4.076658 2.994241 5.793687 2.417218 1.447067 13 C 4.023480 2.865801 4.881198 1.402898 2.477222 14 C 2.840360 2.976413 5.885918 2.438186 3.838457 15 C 3.720788 3.835191 5.635522 2.917053 5.022876 16 C 1.736434 4.166593 7.190614 2.964340 4.260401 17 C 1.717910 6.237934 9.566654 5.032138 5.925564 18 C 2.540380 6.273140 8.849726 4.138656 5.333686 19 C 8.191566 11.527634 12.418626 8.057932 9.159088 20 C 3.985549 7.568734 9.580971 4.825147 6.041067 21 C 4.699344 8.633407 10.922427 6.141478 7.026904 22 C 6.073930 9.868145 11.742510 7.031929 7.936987 23 C 6.757816 10.155950 11.355433 6.836258 7.983219 24 C 6.292900 9.274113 10.072695 5.685089 7.130211 25 C 4.976875 7.950978 9.112881 4.546860 6.107531 26 C 5.236784 2.371294 3.619022 2.351409 2.971823 27 C 6.417796 3.623079 2.345834 2.644326 3.585582 28 C 7.574698 4.074988 1.341012 4.030292 4.588375 29 C 7.794293 3.615893 2.347047 4.940285 5.065811 30 C 6.857374 2.344735 3.605649 4.789937 4.649454 31 C 5.537652 1.354903 4.061308 3.675023 3.639755 32 H 8.033945 6.901019 6.641632 4.721625 3.120871 33 H 6.759990 3.395682 4.803116 4.210998 2.135752 34 H 4.205384 4.773912 5.746133 0.972758 3.140769 35 H 2.828315 2.243325 6.199560 3.356158 4.131464 36 H 2.455140 7.140345 10.644143 6.096381 6.852806 37 H 4.420625 8.617198 11.419603 6.632772 7.269781 38 H 6.775514 10.720715 12.782176 8.052005 8.784304 39 H 7.120252 9.738036 9.945252 5.875846 7.463580 40 H 4.914721 7.351135 8.119133 3.697244 5.611454 41 H 6.586740 4.512666 2.588665 2.254867 3.700540 42 H 8.827025 4.507285 2.584000 5.982541 6.027797 43 H 7.275650 2.555024 4.507104 5.755972 5.383078 44 H 4.111346 2.295039 6.112423 3.357635 2.080626 45 H 3.526536 3.830501 6.738931 2.718790 2.043219 46 H 4.207156 4.675043 5.559971 2.566809 5.119234 47 H 3.479731 4.404767 6.604608 3.910216 5.938454 48 H 4.615696 3.536542 4.889364 3.290411 5.219222 6 7 8 9 10 6 N 0.000000 7 N 2.260473 0.000000 8 N 4.437023 6.405920 0.000000 9 N 9.177909 11.273066 7.630914 0.000000 10 C 1.319216 1.359553 5.720415 9.960701 0.000000 11 C 2.202885 1.318051 5.640641 11.335444 2.086243 12 C 2.428612 3.600625 3.343742 10.006219 3.468282 13 C 3.282186 4.354669 2.974768 10.029584 4.250781 14 C 4.603926 5.853107 2.480025 10.054696 5.700598 15 C 5.696904 6.841735 3.169376 10.357422 6.706993 16 C 4.717259 6.410229 1.300510 8.887013 5.976595 17 C 6.056496 8.053168 2.307888 7.753948 7.374169 18 C 5.254355 7.365654 1.381110 6.861771 6.558123 19 C 8.248129 10.398569 6.490355 1.157463 9.114398 20 C 5.636246 7.866241 2.466334 5.387512 6.860359 21 C 6.546266 8.797891 3.730672 4.830946 7.734571 22 C 7.268279 9.522173 4.876193 3.507837 8.350369 23 C 7.187413 9.399575 5.083928 2.596183 8.171969 24 C 6.365954 8.530075 4.250997 3.510833 7.344550 25 C 5.535123 7.721024 2.869707 4.834512 6.644411 26 C 3.992156 4.266816 4.441710 11.393134 4.586921 27 C 4.336928 4.296949 5.230445 11.618299 4.655203 28 C 5.408748 4.839948 6.579349 12.950182 5.482958 29 C 6.104131 5.325757 7.232578 14.005970 6.175210 30 C 5.864565 5.297323 6.688186 13.827761 6.123000 31 C 4.876200 4.788183 5.350256 12.582724 5.378520 32 H 2.098560 2.150835 6.344439 9.675360 1.080384 33 H 3.230981 2.148505 6.124085 12.272996 3.147713 34 H 3.130877 4.877506 2.023186 8.197081 4.237189 35 H 5.105648 6.117039 3.321594 10.946911 6.145513 36 H 6.932538 8.954557 3.349820 7.703170 8.239582 37 H 6.911593 9.118945 4.066186 5.637308 8.128098 38 H 8.099766 10.338124 5.836156 3.483496 9.154048 39 H 6.625186 8.675162 4.894671 3.489125 7.478778 40 H 5.119688 7.193417 2.519445 5.651800 6.198465 41 H 4.122862 4.345893 5.001712 10.847367 4.440018 42 H 7.042168 6.034365 8.308281 15.018117 6.986205 43 H 6.661790 5.989155 7.432221 14.714688 6.902526 44 H 3.259397 3.979942 4.039795 10.911238 4.128373 45 H 2.504586 4.191959 2.723195 9.139705 3.742413 46 H 5.560755 6.838989 2.974110 9.622300 6.552480 47 H 6.609022 7.846276 3.468909 10.533170 7.683278 48 H 6.027947 6.827716 4.174111 11.317228 6.888718 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331557 1.550315 0.000000 14 C 4.758612 2.549933 1.560332 0.000000 15 C 5.822775 3.914674 2.549684 1.534514 0.000000 16 C 5.430868 2.956548 2.519838 1.506408 2.483363 17 C 7.212948 4.763124 4.814409 3.913877 4.678666 18 C 6.663105 4.352612 4.273819 3.671164 4.347906 19 C 10.375440 8.932876 8.948976 8.928030 9.261508 20 C 7.379407 5.329572 5.293772 4.938763 5.480160 21 C 8.365606 6.358924 6.528050 6.144435 6.770209 22 C 9.247447 7.439706 7.599389 7.344403 7.884402 23 C 9.247433 7.634492 7.638589 7.541352 7.924349 24 C 8.364642 6.803632 6.618959 6.603718 6.863660 25 C 7.384886 5.606422 5.361284 5.240564 5.552819 26 C 3.205702 2.504669 1.524023 2.531532 3.010295 27 C 3.563790 3.561896 2.535709 3.626317 3.682933 28 C 4.199965 4.691931 3.806500 4.772770 4.695477 29 C 4.524748 5.047507 4.346566 5.123209 5.149249 30 C 4.242679 4.364552 3.842758 4.415530 4.690461 31 C 3.589753 3.090061 2.554036 3.111781 3.649960 32 H 3.129036 4.453259 5.177079 6.603828 7.549619 33 H 1.081621 2.862428 3.524326 4.819405 5.837425 34 H 4.268376 2.617542 1.931601 2.542281 3.113988 35 H 4.899252 2.769339 2.166105 1.093397 2.161014 36 H 8.139087 5.721486 5.872830 4.949940 5.679041 37 H 8.601885 6.501338 6.806552 6.302900 7.047003 38 H 10.085897 8.298408 8.558868 8.276373 8.866735 39 H 8.618219 7.270986 6.970882 7.085664 7.207037 40 H 6.831671 5.126854 4.649736 4.615080 4.773402 41 H 3.850703 3.808901 2.735926 3.877774 3.826573 42 H 5.347879 6.091985 5.429404 6.175791 6.119973 43 H 4.909610 5.041582 4.687460 5.084952 5.407274 44 H 2.750748 1.091680 2.187195 2.820514 4.242232 45 H 3.314864 1.091709 2.179491 2.760120 4.183232 46 H 5.977379 4.191848 2.764544 2.162662 1.091697 47 H 6.787827 4.714134 3.502573 2.171469 1.092278 48 H 5.787762 4.240544 2.808924 2.172608 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431130 0.000000 18 C 2.224277 1.366814 0.000000 19 C 7.738632 6.610429 5.704323 0.000000 20 C 3.595249 2.535428 1.474384 4.230055 0.000000 21 C 4.715764 3.026678 2.502291 3.722125 1.400378 22 C 5.972678 4.403903 3.774466 2.455438 2.420773 23 C 6.316246 5.197069 4.265620 1.438722 2.791336 24 C 5.538570 4.937278 3.764345 2.456651 2.420233 25 C 4.154296 3.756790 2.486491 3.724374 1.399724 26 C 3.861513 6.237602 5.764881 10.338747 6.787271 27 C 4.891027 7.260249 6.598888 10.627120 7.436518 28 C 6.141514 8.544409 7.948791 11.976968 8.818318 29 C 6.575603 8.973418 8.566970 12.993333 9.585449 30 C 5.852658 8.172855 7.947396 12.766283 9.097039 31 C 4.503345 6.806948 6.584356 11.502373 7.754224 32 H 6.765234 7.987437 7.080136 8.922434 7.172281 33 H 5.695401 7.607404 7.195543 11.282524 8.062756 34 H 2.528667 4.285089 3.268342 7.144463 3.860719 35 H 2.120199 4.255032 4.326942 9.806622 5.702780 36 H 3.490094 1.079662 2.208102 6.599668 2.933973 37 H 4.817159 2.738457 2.724065 4.589795 2.159488 38 H 6.862794 5.072349 4.650900 2.670709 3.405992 39 H 6.184615 5.877609 4.636221 2.672976 3.405273 40 H 3.772168 4.022510 2.682746 4.600795 2.148838 41 H 4.930806 7.192800 6.355012 9.899826 7.007888 42 H 7.641403 10.040445 9.645613 14.019962 10.659573 43 H 6.483900 8.708115 8.626661 13.635249 9.850048 44 H 3.354075 5.081264 4.947835 9.821670 6.066577 45 H 2.562958 3.917045 3.497360 8.054449 4.422398 46 H 2.755869 4.794811 4.180215 8.563049 5.076163 47 H 2.696931 4.495313 4.398634 9.429330 5.584075 48 H 3.437359 5.711850 5.402518 10.237333 6.525923 21 22 23 24 25 21 C 0.000000 22 C 1.385826 0.000000 23 C 2.407485 1.399486 0.000000 24 C 2.789022 2.426280 1.398542 0.000000 25 C 2.415488 2.790508 2.408479 1.387006 0.000000 26 C 8.043937 9.095296 9.064743 7.974509 6.757555 27 C 8.753711 9.675609 9.449683 8.246635 7.151160 28 C 10.135486 11.062009 10.819740 9.599142 8.523297 29 C 10.860829 11.886325 11.773515 10.611836 9.456142 30 C 10.304036 11.426218 11.474158 10.408482 9.168162 31 C 8.939450 10.082214 10.184435 9.166691 7.897724 32 H 7.961691 8.410167 8.122970 7.343057 6.833727 33 H 9.074276 10.042633 10.102856 9.205347 8.144162 34 H 5.179043 6.061244 5.892723 4.777623 3.602557 35 H 6.795759 8.068055 8.396401 7.547414 6.171050 36 H 2.926260 4.245369 5.259339 5.274070 4.278156 37 H 1.084919 2.136606 3.387665 3.873686 3.401827 38 H 2.150552 1.084096 2.154391 3.406129 3.874544 39 H 3.873145 3.406321 2.153531 1.084158 2.151071 40 H 3.395350 3.874299 3.393737 2.146871 1.083832 41 H 8.346712 9.154073 8.794268 7.536184 6.541723 42 H 11.940571 12.956687 12.818316 11.637616 10.501783 43 H 11.006098 12.180275 12.314547 11.298609 10.026450 44 H 7.009661 8.170336 8.493645 7.737508 6.503487 45 H 5.354346 6.448414 6.740355 6.029275 4.845393 46 H 6.433575 7.419028 7.288944 6.131723 4.900102 47 H 6.785262 7.937700 8.078420 7.110027 5.798083 48 H 7.830369 8.931530 8.922957 7.811368 6.529005 26 27 28 29 30 26 C 0.000000 27 C 1.394091 0.000000 28 C 2.403935 1.386691 0.000000 29 C 2.823012 2.431744 1.385806 0.000000 30 C 2.443686 2.791855 2.383564 1.391232 0.000000 31 C 1.394710 2.381879 2.720309 2.392718 1.384526 32 H 5.559254 5.489417 6.288139 7.070525 7.125025 33 H 3.023781 3.474898 3.842966 3.850876 3.438809 34 H 3.200940 3.614606 5.000970 5.882770 5.640118 35 H 2.739599 4.020355 4.968508 5.018111 4.061835 36 H 7.288478 8.333951 9.611384 10.006564 9.159389 37 H 8.325630 9.173614 10.536488 11.145004 10.464678 38 H 10.067663 10.692657 12.078847 12.871348 12.364665 39 H 8.216236 8.307141 9.612856 10.720549 10.656855 40 H 5.950490 6.228991 7.582195 8.567528 8.372570 41 H 2.149576 1.082338 2.148075 3.406199 3.874036 42 H 3.905941 3.404260 2.143552 1.083277 2.166849 43 H 3.409217 3.874869 3.382502 2.167400 1.083670 44 H 2.732404 3.970340 4.894525 4.944644 4.015118 45 H 3.456316 4.470838 5.686689 6.108007 5.410774 46 H 3.350718 3.703304 4.814435 5.530451 5.301111 47 H 4.011195 4.738157 5.668124 6.001949 5.445962 48 H 2.670029 3.182377 3.949086 4.294610 3.925243 31 32 33 34 35 31 C 0.000000 32 H 6.417944 0.000000 33 H 2.992445 4.162014 0.000000 34 H 4.436631 4.862889 4.853800 0.000000 35 H 2.791598 7.124089 4.752199 3.541910 0.000000 36 H 7.798109 8.806785 8.537604 5.324028 5.198274 37 H 9.082593 8.425506 9.242715 5.705976 6.799962 38 H 11.007682 9.174378 10.884002 7.083641 8.937513 39 H 9.486487 7.382413 9.486977 5.055515 8.092475 40 H 7.157542 6.449583 7.554188 2.815018 5.629188 41 H 3.371402 5.127738 4.042999 3.179099 4.515202 42 H 3.388393 7.834363 4.611998 6.935010 6.025857 43 H 2.133660 7.924161 3.975985 6.558105 4.528794 44 H 2.785087 5.162840 2.717322 3.615219 2.595629 45 H 4.093626 4.587912 3.808278 2.507217 3.090072 46 H 4.294260 7.284421 6.152836 2.665225 3.062202 47 H 4.448155 8.523804 6.768012 3.942164 2.518370 48 H 3.120877 7.771389 5.644229 3.757044 2.484945 36 37 38 39 40 36 H 0.000000 37 H 2.310889 0.000000 38 H 4.712596 2.467085 0.000000 39 H 6.288144 4.957762 4.297550 0.000000 40 H 4.745690 4.295128 4.958353 2.482356 0.000000 41 H 8.269521 8.879627 10.194148 7.491837 5.572189 42 H 11.068913 12.228146 13.945807 11.707875 9.594062 43 H 9.642261 11.080409 13.085087 11.601734 9.275689 44 H 5.969740 7.004772 8.972067 8.267765 6.075877 45 H 4.825029 5.457917 7.268946 6.604639 4.537776 46 H 5.807196 6.869089 8.447525 6.359897 4.012582 47 H 5.387972 6.975247 8.873235 7.526268 5.129005 48 H 6.710111 8.108909 9.924165 8.078301 5.684757 41 42 43 44 45 41 H 0.000000 42 H 4.286286 0.000000 43 H 4.957146 2.531938 0.000000 44 H 4.462840 5.941210 4.488281 0.000000 45 H 4.550847 7.162865 6.057587 1.779493 0.000000 46 H 3.532370 6.495326 6.137498 4.755991 4.368312 47 H 4.903825 6.924654 6.030487 4.929563 4.843795 48 H 3.520930 5.199036 4.637285 4.447576 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775052 1.773721 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368930 0.0723229 0.0649610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2255877527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000414 0.000072 -0.000023 Rot= 1.000000 -0.000001 -0.000005 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3229 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102116 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002206 -0.000009482 -0.000004047 2 9 -0.000003645 -0.000000300 -0.000000495 3 9 -0.000002047 0.000005206 0.000004110 4 8 0.000000952 0.000004111 0.000002552 5 7 -0.000016027 0.000000750 0.000009491 6 7 0.000001213 0.000001333 -0.000008447 7 7 -0.000006146 0.000000413 0.000009314 8 7 0.000000770 -0.000002352 -0.000002452 9 7 0.000001384 0.000002330 0.000000901 10 6 0.000006189 0.000009939 0.000007002 11 6 -0.000002894 -0.000004082 -0.000005597 12 6 0.000000426 0.000006159 -0.000000794 13 6 -0.000002093 -0.000007492 0.000004343 14 6 0.000005294 0.000004832 0.000000891 15 6 -0.000002515 -0.000002738 -0.000002547 16 6 0.000001448 0.000001089 0.000000441 17 6 0.000001237 -0.000000161 0.000001005 18 6 0.000000195 -0.000004483 -0.000003263 19 6 -0.000000656 0.000000383 -0.000002438 20 6 -0.000001206 -0.000000745 -0.000002276 21 6 0.000000307 -0.000003433 0.000002555 22 6 -0.000004397 0.000000989 -0.000001846 23 6 0.000005608 -0.000001671 0.000002687 24 6 -0.000000956 0.000002634 -0.000002504 25 6 0.000005862 -0.000001370 -0.000001164 26 6 0.000002566 -0.000000382 -0.000003960 27 6 -0.000000881 0.000000985 0.000004171 28 6 0.000006147 0.000002943 -0.000005641 29 6 0.000000503 0.000001641 0.000001321 30 6 -0.000000664 0.000000180 0.000002323 31 6 0.000000672 -0.000000112 -0.000005056 32 1 -0.000003386 0.000004138 0.000004196 33 1 -0.000002968 0.000001960 0.000001649 34 1 -0.000001057 0.000001356 -0.000002289 35 1 0.000001343 -0.000001765 -0.000001232 36 1 -0.000000733 -0.000004135 -0.000002201 37 1 -0.000000575 -0.000003375 -0.000001068 38 1 -0.000000777 -0.000002089 -0.000000056 39 1 0.000003488 0.000001867 0.000000029 40 1 0.000002654 0.000000362 0.000000294 41 1 0.000001145 0.000003365 0.000001858 42 1 0.000001184 0.000002238 0.000000924 43 1 -0.000001422 -0.000000511 0.000000504 44 1 -0.000004377 -0.000003029 0.000001700 45 1 -0.000003226 -0.000003356 -0.000000385 46 1 0.000005814 -0.000000242 -0.000000414 47 1 0.000005274 -0.000002134 -0.000002287 48 1 0.000003179 -0.000001763 -0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016027 RMS 0.000003581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008103 RMS 0.000001741 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= -3.60D-09 DEPred=-6.38D-09 R= 5.65D-01 Trust test= 5.65D-01 RLast= 8.99D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00127 0.00288 0.00315 0.00666 0.00870 Eigenvalues --- 0.01014 0.01108 0.01256 0.01391 0.01609 Eigenvalues --- 0.01660 0.01794 0.01869 0.02096 0.02100 Eigenvalues --- 0.02151 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02203 0.02209 0.02216 0.02223 0.02233 Eigenvalues --- 0.02244 0.02262 0.02268 0.02279 0.02361 Eigenvalues --- 0.02420 0.02453 0.02518 0.02746 0.03255 Eigenvalues --- 0.04422 0.04749 0.04814 0.05036 0.05539 Eigenvalues --- 0.05609 0.05681 0.05855 0.06287 0.06360 Eigenvalues --- 0.07063 0.08169 0.08336 0.09500 0.12699 Eigenvalues --- 0.15343 0.15795 0.15949 0.15988 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16025 0.16218 0.16486 0.17028 Eigenvalues --- 0.18909 0.19143 0.20753 0.22021 0.22346 Eigenvalues --- 0.22771 0.22939 0.23269 0.23553 0.23933 Eigenvalues --- 0.24413 0.24498 0.24693 0.24833 0.24998 Eigenvalues --- 0.25004 0.25064 0.25217 0.25985 0.26160 Eigenvalues --- 0.27496 0.28466 0.29037 0.29371 0.30679 Eigenvalues --- 0.31226 0.33085 0.34437 0.34540 0.34584 Eigenvalues --- 0.34667 0.34695 0.34891 0.35047 0.35317 Eigenvalues --- 0.35397 0.35493 0.35539 0.35548 0.35574 Eigenvalues --- 0.35602 0.35720 0.35805 0.36080 0.36546 Eigenvalues --- 0.38212 0.39897 0.40060 0.41950 0.42530 Eigenvalues --- 0.43021 0.43549 0.44736 0.45800 0.46713 Eigenvalues --- 0.46720 0.46899 0.47082 0.47246 0.47608 Eigenvalues --- 0.47760 0.48113 0.49965 0.50859 0.52641 Eigenvalues --- 0.53402 0.53654 0.54423 0.56224 0.60069 Eigenvalues --- 0.64764 0.68386 1.29661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.60192662D-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: 0.71622 0.16410 0.11968 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015236 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 0.00000 0.00001 -0.00001 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53415 -0.00000 -0.00001 0.00000 -0.00001 2.53414 R5 2.65109 -0.00000 -0.00001 0.00001 -0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83824 R7 2.54702 0.00001 -0.00001 0.00001 0.00001 2.54702 R8 2.54559 0.00000 0.00001 -0.00001 0.00000 2.54559 R9 2.73456 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00001 -0.00001 2.56918 R12 2.49076 0.00000 -0.00000 0.00001 0.00000 2.49076 R13 2.45761 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2.78618 R32 2.71879 -0.00000 -0.00001 0.00001 -0.00000 2.71879 R33 2.64633 0.00000 0.00001 -0.00000 0.00000 2.64633 R34 2.64509 0.00000 0.00001 -0.00000 0.00000 2.64510 R35 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R36 2.05020 -0.00000 -0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00001 -0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63445 -0.00000 -0.00000 -0.00000 -0.00000 2.63445 R44 2.63562 0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62047 0.00000 0.00000 0.00000 0.00001 2.62047 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00001 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61638 -0.00000 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000715 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-2.363330D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964085 7.929986 6.648874 2 9 0 -2.037587 10.789871 2.893236 3 9 0 2.327176 9.578397 -0.075628 4 8 0 1.106945 8.410577 4.411551 5 7 0 1.141245 11.148665 5.065972 6 7 0 2.166250 10.869254 5.895386 7 7 0 2.746521 12.498102 4.439429 8 7 0 -0.478307 7.356302 6.487906 9 7 0 3.707218 4.246971 12.059661 10 6 0 3.101856 11.703126 5.483519 11 6 0 1.507904 12.115017 4.202072 12 6 0 -0.087014 10.386153 5.128817 13 6 0 -0.047932 9.169252 4.169079 14 6 0 -1.327964 8.296845 4.356241 15 6 0 -1.292808 7.067458 3.438571 16 6 0 -1.457388 7.850978 5.789322 17 6 0 -2.195830 7.247719 8.025652 18 6 0 -0.874406 7.014080 7.765972 19 6 0 2.936587 4.718640 11.336214 20 6 0 0.109126 6.433431 8.698347 21 6 0 -0.140559 6.390859 10.075630 22 6 0 0.781109 5.827216 10.943583 23 6 0 1.976423 5.303281 10.438329 24 6 0 2.241878 5.350046 9.066007 25 6 0 1.311181 5.912741 8.205216 26 6 0 0.046146 9.669473 2.732559 27 6 0 1.161544 9.374806 1.949907 28 6 0 1.245217 9.874666 0.659148 29 6 0 0.256634 10.669400 0.100974 30 6 0 -0.860723 10.970358 0.873289 31 6 0 -0.943762 10.468634 2.161033 32 1 0 4.072738 11.744270 5.955672 33 1 0 0.845715 12.499070 3.437929 34 1 0 1.017252 8.018954 5.297465 35 1 0 -2.197823 8.911617 4.109423 36 1 0 -2.752734 7.038315 8.926582 37 1 0 -1.053421 6.818145 10.477075 38 1 0 0.588084 5.797217 12.009936 39 1 0 3.171536 4.944370 8.683171 40 1 0 1.506250 5.947583 7.139654 41 1 0 1.960033 8.766658 2.354907 42 1 0 0.366789 11.039941 -0.910981 43 1 0 -1.666974 11.587357 0.494327 44 1 0 -0.928743 11.037999 4.887246 45 1 0 -0.183399 10.043575 6.160892 46 1 0 -0.398624 6.477118 3.647718 47 1 0 -2.175041 6.444768 3.602854 48 1 0 -1.273593 7.373749 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810630 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670104 4.225447 4.794532 0.000000 5 N 5.451533 3.867104 5.505290 2.815417 0.000000 6 N 5.960485 5.166378 6.111073 3.060880 1.347826 7 N 7.639395 5.310033 5.393168 4.404185 2.188709 8 N 2.556191 5.209837 7.475855 2.817050 4.361980 9 N 9.345989 12.642614 13.326435 9.087938 10.155259 10 C 7.238113 5.827305 6.001559 3.996206 2.079848 11 C 6.595454 4.004943 5.040273 3.731960 1.347070 12 C 4.076870 2.994252 5.793705 2.417211 1.447064 13 C 4.023569 2.865817 4.881196 1.402898 2.477224 14 C 2.840359 2.976429 5.885906 2.438191 3.838436 15 C 3.720641 3.835159 5.635485 2.917100 5.022878 16 C 1.736435 4.166658 7.190587 2.964323 4.260384 17 C 1.717912 6.238075 9.566628 5.032125 5.925635 18 C 2.540384 6.273209 8.849663 4.138610 5.333633 19 C 8.191571 11.527625 12.418484 8.057850 9.158843 20 C 3.985554 7.568769 9.580876 4.825077 6.040931 21 C 4.699348 8.633470 10.922369 6.141443 7.026835 22 C 6.073932 9.868186 11.742432 7.031883 7.936866 23 C 6.757823 10.155953 11.355304 6.836178 7.982998 24 C 6.292906 9.274083 10.072522 5.684969 7.129912 25 C 4.976884 7.950961 9.112720 4.546734 6.107261 26 C 5.236872 2.371298 3.619019 2.351410 2.971881 27 C 6.417835 3.623081 2.345834 2.644317 3.585646 28 C 7.574749 4.074991 1.341009 4.030286 4.588462 29 C 7.794383 3.615894 2.347044 4.940282 5.065910 30 C 6.857505 2.344733 3.605647 4.789937 4.649545 31 C 5.537794 1.354905 4.061305 3.675028 3.639831 32 H 8.034063 6.901121 6.641880 4.721625 3.120891 33 H 6.760271 3.395804 4.803138 4.210933 2.135756 34 H 4.205386 4.773923 5.746119 0.972757 3.140709 35 H 2.828351 2.243351 6.199585 3.356161 4.131434 36 H 2.455138 7.140510 10.644120 6.096371 6.852910 37 H 4.420628 8.617297 11.419587 6.632767 7.269800 38 H 6.775514 10.720773 12.782121 8.051976 8.784226 39 H 7.120261 9.737977 9.945034 5.875701 7.463209 40 H 4.914741 7.351095 8.118929 3.697070 5.611117 41 H 6.586737 4.512666 2.588670 2.254847 3.700574 42 H 8.827114 4.507286 2.583998 5.982536 6.027900 43 H 7.275803 2.555015 4.507106 5.755971 5.383167 44 H 4.111654 2.295034 6.112410 3.357627 2.080634 45 H 3.526698 3.830477 6.738958 2.718798 2.043222 46 H 4.207060 4.674964 5.559786 2.566796 5.119180 47 H 3.479468 4.404813 6.604606 3.910222 5.938445 48 H 4.615544 3.536466 4.889422 3.290552 5.219297 6 7 8 9 10 6 N 0.000000 7 N 2.260459 0.000000 8 N 4.436845 6.405770 0.000000 9 N 9.177554 11.272624 7.630925 0.000000 10 C 1.319218 1.359550 5.720249 9.960239 0.000000 11 C 2.202876 1.318053 5.640518 11.335116 2.086252 12 C 2.428624 3.600625 3.343686 10.006116 3.468303 13 C 3.282186 4.354687 2.974721 10.029521 4.250816 14 C 4.603888 5.853111 2.480026 10.054711 5.700597 15 C 5.696901 6.841768 3.169430 10.357539 6.707034 16 C 4.717202 6.410212 1.300509 8.887023 5.976560 17 C 6.056508 8.053220 2.307886 7.753947 7.374182 18 C 5.254241 7.365562 1.381109 6.861774 6.558003 19 C 8.247792 10.398163 6.490366 1.157463 9.113967 20 C 5.636033 7.866033 2.466337 5.387514 6.860119 21 C 6.546130 8.797750 3.730673 4.830944 7.734398 22 C 7.268085 9.521953 4.876197 3.507837 8.350119 23 C 7.187101 9.399219 5.083940 2.596182 8.171582 24 C 6.365548 8.529630 4.251008 3.510835 7.344072 25 C 5.534752 7.720644 2.869720 4.834514 6.643998 26 C 3.992217 4.266916 4.441671 11.393060 4.587035 27 C 4.337006 4.297075 5.230383 11.618188 4.655352 28 C 5.408854 4.840129 6.579294 12.950062 5.483150 29 C 6.104244 5.325962 7.232541 14.005867 6.175408 30 C 5.864661 5.297505 6.688166 13.827688 6.123169 31 C 4.876276 4.788320 5.350242 12.582669 5.378653 32 H 2.098567 2.150839 6.344253 9.674801 1.080385 33 H 3.230977 2.148503 6.124007 12.272718 3.147719 34 H 3.130800 4.877434 2.023106 8.197016 4.237134 35 H 5.105599 6.117051 3.321584 10.946905 6.145507 36 H 6.932579 8.954643 3.349818 7.703166 8.239622 37 H 6.911558 9.118917 4.066183 5.637304 8.128036 38 H 8.099622 10.337954 5.836159 3.483494 9.153848 39 H 6.624695 8.674610 4.894687 3.489127 7.478196 40 H 5.119242 7.192968 2.519470 5.651798 6.197984 41 H 4.122915 4.345972 5.001628 10.847234 4.440137 42 H 7.042289 6.034587 8.308244 15.018005 6.986418 43 H 6.661886 5.989342 7.432210 14.714625 6.902694 44 H 3.259418 3.979950 4.039790 10.911175 4.128397 45 H 2.504614 4.191965 2.723113 9.139639 3.742438 46 H 5.560706 6.838932 2.974219 9.622488 6.552456 47 H 6.608978 7.846304 3.468908 10.533227 7.683286 48 H 6.028037 6.827851 4.174179 11.317385 6.888870 11 12 13 14 15 11 C 0.000000 12 C 2.528159 0.000000 13 C 3.331553 1.550314 0.000000 14 C 4.758608 2.549910 1.560322 0.000000 15 C 5.822781 3.914666 2.549685 1.534519 0.000000 16 C 5.430870 2.956570 2.519841 1.506409 2.483349 17 C 7.213044 4.763247 4.814447 3.913876 4.678595 18 C 6.663058 4.352637 4.273811 3.671166 4.347909 19 C 10.375139 8.932785 8.948917 8.928043 9.261614 20 C 7.379261 5.329543 5.293736 4.938766 5.480205 21 C 8.365531 6.358947 6.528046 6.144438 6.770230 22 C 9.247305 7.439695 7.599370 7.344408 7.884450 23 C 9.247171 7.634415 7.638536 7.541365 7.924444 24 C 8.364294 6.803497 6.618871 6.603732 6.863785 25 C 7.384585 5.606300 5.361199 5.240577 5.552931 26 C 3.205759 2.504679 1.524029 2.531527 3.010271 27 C 3.563842 3.561908 2.535707 3.626306 3.682909 28 C 4.200058 4.691950 3.806503 4.772764 4.695442 29 C 4.524874 5.047527 4.346572 5.123209 5.149205 30 C 4.242809 4.364566 3.842766 4.415535 4.690416 31 C 3.589858 3.090075 2.554047 3.111788 3.649923 32 H 3.129048 4.453280 5.177118 6.603824 7.549666 33 H 1.081621 2.862429 3.524326 4.819427 5.837439 34 H 4.268296 2.617533 1.931594 2.542275 3.114035 35 H 4.899261 2.769284 2.166094 1.093398 2.161023 36 H 8.139223 5.721635 5.872877 4.949938 5.678953 37 H 8.601913 6.501422 6.806579 6.302898 7.046986 38 H 10.085802 8.298427 8.558865 8.276377 8.866768 39 H 8.617778 7.270804 6.970770 7.085683 7.207198 40 H 6.831298 5.126681 4.649617 4.615103 4.773558 41 H 3.850708 3.808903 2.735915 3.877755 3.826563 42 H 5.348013 6.092006 5.429409 6.175791 6.119925 43 H 4.909750 5.041593 4.687466 5.084957 5.407223 44 H 2.750759 1.091681 2.187191 2.820509 4.242217 45 H 3.314869 1.091710 2.179475 2.760047 4.183192 46 H 5.977296 4.191815 2.764487 2.162657 1.091700 47 H 6.787848 4.714121 3.502573 2.171479 1.092277 48 H 5.787844 4.240570 2.808985 2.172621 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431129 0.000000 18 C 2.224278 1.366815 0.000000 19 C 7.738641 6.610428 5.704326 0.000000 20 C 3.595251 2.535430 1.474385 4.230058 0.000000 21 C 4.715763 3.026674 2.502290 3.722125 1.400380 22 C 5.972679 4.403898 3.774466 2.455440 2.420774 23 C 6.316256 5.197071 4.265625 1.438720 2.791340 24 C 5.538582 4.937281 3.764349 2.456651 2.420233 25 C 4.154309 3.756798 2.486498 3.724375 1.399726 26 C 3.861520 6.237642 5.764874 10.338679 6.787235 27 C 4.891009 7.260243 6.598843 10.627014 7.436445 28 C 6.141504 8.544415 7.948755 11.976856 8.818249 29 C 6.575612 8.973461 8.566960 12.993241 9.585406 30 C 5.852685 8.172934 7.947415 12.766219 9.097024 31 C 4.503379 6.807035 6.584383 11.502326 7.754219 32 H 6.765182 7.987410 7.079980 8.921914 7.171994 33 H 5.695444 7.607554 7.195546 11.282275 8.062663 34 H 2.528633 4.285056 3.268282 7.144397 3.860644 35 H 2.120203 4.255046 4.326943 9.806617 5.702775 36 H 3.490093 1.079662 2.208104 6.599666 2.933977 37 H 4.817153 2.738450 2.724063 4.589794 2.159490 38 H 6.862793 5.072342 4.650899 2.670711 3.405994 39 H 6.184632 5.877616 4.636227 2.672974 3.405274 40 H 3.772195 4.022529 2.682762 4.600792 2.148843 41 H 4.930765 7.192754 6.354935 9.899696 7.007784 42 H 7.641411 10.040486 9.645602 14.019861 10.659527 43 H 6.483936 8.708215 8.626694 13.635196 9.850047 44 H 3.354148 5.081469 4.947923 9.821622 6.066606 45 H 2.562926 3.917144 3.497372 8.054390 4.422373 46 H 2.755892 4.794797 4.180276 8.563226 5.076274 47 H 2.696868 4.495142 4.398558 9.429375 5.584048 48 H 3.437352 5.711780 5.402533 10.237477 6.525987 21 22 23 24 25 21 C 0.000000 22 C 1.385824 0.000000 23 C 2.407486 1.399488 0.000000 24 C 2.789020 2.426279 1.398543 0.000000 25 C 2.415490 2.790510 2.408481 1.387005 0.000000 26 C 8.043933 9.095276 9.064684 7.974412 6.757465 27 C 8.753673 9.675554 9.449585 8.246496 7.151027 28 C 10.135454 11.061956 10.819640 9.599000 8.523166 29 C 10.860821 11.886295 11.773437 10.611716 9.456036 30 C 10.304054 11.426214 11.474108 10.408394 9.168087 31 C 8.939476 10.082219 10.184400 9.166619 7.897664 32 H 7.961465 8.409852 8.122505 7.342501 6.833255 33 H 9.074252 10.042542 10.102647 9.205056 8.143919 34 H 5.179004 6.061199 5.892654 4.777519 3.602436 35 H 6.795748 8.068043 8.396397 7.547414 6.171053 36 H 2.926255 4.245363 5.259340 5.274073 4.278165 37 H 1.084919 2.136603 3.387665 3.873684 3.401829 38 H 2.150551 1.084097 2.154393 3.406130 3.874546 39 H 3.873144 3.406322 2.153530 1.084159 2.151071 40 H 3.395354 3.874300 3.393737 2.146866 1.083831 41 H 8.346644 9.153991 8.794144 7.536015 6.541557 42 H 11.940561 12.956653 12.818231 11.637489 10.501672 43 H 11.006130 12.180283 12.314509 11.298534 10.026390 44 H 7.009742 8.170378 8.493616 7.737421 6.503419 45 H 5.354376 6.448418 6.740303 6.029168 4.845288 46 H 6.433668 7.419150 7.289111 6.131915 4.900280 47 H 6.785193 7.937663 8.078451 7.110107 5.798149 48 H 7.830407 8.931601 8.923083 7.811528 6.529144 26 27 28 29 30 26 C 0.000000 27 C 1.394089 0.000000 28 C 2.403936 1.386694 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443685 2.791855 2.383564 1.391234 0.000000 31 C 1.394711 2.381878 2.720309 2.392718 1.384524 32 H 5.559378 5.489587 6.288359 7.070748 7.125208 33 H 3.023819 3.474908 3.843009 3.850971 3.438934 34 H 3.200938 3.614596 5.000962 5.882765 5.640116 35 H 2.739616 4.020372 4.968539 5.018149 4.061873 36 H 7.288529 8.333953 9.611398 10.006620 9.159487 37 H 8.325662 9.173613 10.536496 11.145038 10.464737 38 H 10.067661 10.692623 12.078817 12.871340 12.364681 39 H 8.216109 8.306966 9.612673 10.720388 10.656730 40 H 5.950365 6.228816 7.582023 8.567386 8.372464 41 H 2.149572 1.082338 2.148079 3.406202 3.874035 42 H 3.905941 3.404261 2.143550 1.083277 2.166851 43 H 3.409215 3.874869 3.382504 2.167405 1.083671 44 H 2.732389 3.970323 4.894513 4.944631 4.015103 45 H 3.456315 4.470852 5.686709 6.108019 5.410771 46 H 3.350592 3.703145 4.814260 5.530279 5.300963 47 H 4.011210 4.738160 5.668137 6.001977 5.446001 48 H 2.670066 3.182452 3.949129 4.294599 3.925195 31 32 33 34 35 31 C 0.000000 32 H 6.418084 0.000000 33 H 2.992551 4.162022 0.000000 34 H 4.436634 4.862839 4.853734 0.000000 35 H 2.791629 7.124078 4.752246 3.541892 0.000000 36 H 7.798214 8.806781 8.537798 5.323997 5.198290 37 H 9.082657 8.425396 9.242792 5.705961 6.799947 38 H 11.007706 9.174114 10.883956 7.083613 8.937498 39 H 9.486383 7.381738 9.486595 5.055394 8.092481 40 H 7.157452 6.449050 7.553876 2.814845 5.629205 41 H 3.371400 5.127885 4.042962 3.179079 4.515208 42 H 3.388392 7.834607 4.612098 6.935003 6.025898 43 H 2.133655 7.924343 3.976132 6.558102 4.528830 44 H 2.785074 5.162863 2.717342 3.615219 2.595587 45 H 4.093617 4.587938 3.808288 2.507221 3.089945 46 H 4.294138 7.284409 6.152747 2.665264 3.062201 47 H 4.448191 8.523803 6.768068 3.942145 2.518428 48 H 3.120839 7.771558 5.644295 3.757167 2.484930 36 37 38 39 40 36 H 0.000000 37 H 2.310880 0.000000 38 H 4.712585 2.467083 0.000000 39 H 6.288151 4.957761 4.297551 0.000000 40 H 4.745709 4.295134 4.958356 2.482350 0.000000 41 H 8.269478 8.879596 10.194087 7.491632 5.571974 42 H 11.068970 12.228180 13.945796 11.707705 9.593915 43 H 9.642385 11.080482 13.085116 11.601622 9.275601 44 H 5.969980 7.004920 8.972139 8.267627 6.075760 45 H 4.825154 5.458000 7.268979 6.604496 4.537624 46 H 5.807167 6.869146 8.447635 6.360121 4.012800 47 H 5.387774 6.975124 8.873174 7.526400 5.129137 48 H 6.710017 8.108903 9.924219 8.078504 5.684940 41 42 43 44 45 41 H 0.000000 42 H 4.286289 0.000000 43 H 4.957145 2.531945 0.000000 44 H 4.462819 5.941198 4.488264 0.000000 45 H 4.550862 7.162880 6.057576 1.779492 0.000000 46 H 3.532226 6.495149 6.137356 4.755954 4.368293 47 H 4.903813 6.924683 6.030531 4.929574 4.843719 48 H 3.521048 5.199018 4.637205 4.447557 4.747043 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775052 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368861 0.0723247 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2248277321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000149 -0.000066 0.000046 Rot= 1.000000 0.000002 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2412 2070. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000004788 -0.000001372 2 9 -0.000002234 -0.000001286 -0.000000710 3 9 0.000000052 0.000004894 0.000002953 4 8 -0.000000358 0.000002922 0.000000305 5 7 -0.000004467 0.000000286 0.000003018 6 7 -0.000003614 0.000002875 0.000003201 7 7 -0.000006058 0.000002790 0.000003921 8 7 0.000001439 -0.000001214 -0.000001499 9 7 0.000001779 0.000001362 0.000001174 10 6 -0.000002393 0.000002875 0.000001511 11 6 -0.000002294 0.000002334 -0.000000966 12 6 -0.000000312 0.000003151 0.000000990 13 6 0.000000617 -0.000004348 0.000001179 14 6 0.000001993 0.000000093 -0.000000554 15 6 0.000000975 -0.000001771 -0.000002666 16 6 0.000000501 -0.000002736 -0.000001607 17 6 0.000000156 -0.000004179 -0.000000674 18 6 -0.000000337 -0.000002224 -0.000001237 19 6 -0.000000537 0.000001788 -0.000002022 20 6 -0.000000491 -0.000000750 -0.000001650 21 6 -0.000000130 -0.000002732 0.000000937 22 6 -0.000002140 -0.000000254 -0.000000756 23 6 0.000003264 -0.000001035 0.000001178 24 6 0.000001084 0.000001409 -0.000001162 25 6 0.000003394 -0.000000334 -0.000000814 26 6 0.000001870 0.000000209 -0.000001140 27 6 -0.000000242 0.000002001 0.000001927 28 6 0.000004097 0.000002362 -0.000002855 29 6 -0.000000053 0.000001880 0.000001965 30 6 -0.000000559 0.000000372 0.000000502 31 6 0.000000119 -0.000000421 -0.000002265 32 1 -0.000004294 0.000003918 0.000003721 33 1 -0.000003522 0.000001688 0.000001931 34 1 -0.000000360 0.000001060 -0.000000745 35 1 0.000001368 -0.000002460 -0.000001263 36 1 -0.000000661 -0.000004759 -0.000002229 37 1 -0.000000689 -0.000003597 -0.000001286 38 1 -0.000000753 -0.000002015 -0.000000695 39 1 0.000002701 0.000002113 0.000000107 40 1 0.000002328 0.000000546 -0.000000139 41 1 0.000001362 0.000003029 0.000001409 42 1 0.000001000 0.000002355 0.000000712 43 1 -0.000000897 -0.000000543 0.000000151 44 1 -0.000002378 -0.000002007 0.000001850 45 1 -0.000002289 -0.000001575 -0.000000002 46 1 0.000004387 -0.000000202 -0.000000644 47 1 0.000004321 -0.000002105 -0.000002187 48 1 0.000003026 -0.000000980 -0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000002162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003015 RMS 0.000000645 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= -2.70D-09 DEPred=-2.36D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.65D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00283 0.00316 0.00655 0.00723 Eigenvalues --- 0.00996 0.01109 0.01250 0.01423 0.01606 Eigenvalues --- 0.01653 0.01795 0.01868 0.02094 0.02100 Eigenvalues --- 0.02151 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02203 0.02209 0.02216 0.02223 0.02233 Eigenvalues --- 0.02243 0.02264 0.02266 0.02282 0.02360 Eigenvalues --- 0.02431 0.02466 0.02542 0.02809 0.03297 Eigenvalues --- 0.04533 0.04821 0.04863 0.05095 0.05545 Eigenvalues --- 0.05562 0.05680 0.05869 0.06224 0.06432 Eigenvalues --- 0.07067 0.08187 0.08361 0.09483 0.12699 Eigenvalues --- 0.15366 0.15547 0.15966 0.15990 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16043 0.16168 0.16409 0.17095 Eigenvalues --- 0.18699 0.19214 0.20680 0.22012 0.22348 Eigenvalues --- 0.22845 0.23025 0.23389 0.23600 0.23965 Eigenvalues --- 0.24488 0.24581 0.24723 0.24885 0.24997 Eigenvalues --- 0.25004 0.25075 0.25276 0.25992 0.26157 Eigenvalues --- 0.27310 0.28629 0.28991 0.29525 0.30628 Eigenvalues --- 0.31128 0.33177 0.34115 0.34547 0.34564 Eigenvalues --- 0.34621 0.34708 0.34988 0.35056 0.35372 Eigenvalues --- 0.35436 0.35493 0.35546 0.35552 0.35570 Eigenvalues --- 0.35621 0.35727 0.35833 0.36107 0.36365 Eigenvalues --- 0.38296 0.39971 0.40562 0.41981 0.42535 Eigenvalues --- 0.43072 0.43548 0.45141 0.45801 0.46607 Eigenvalues --- 0.46730 0.46959 0.47166 0.47319 0.47599 Eigenvalues --- 0.47724 0.48121 0.50091 0.50375 0.52728 Eigenvalues --- 0.53248 0.53644 0.54373 0.56228 0.60154 Eigenvalues --- 0.64832 0.69684 1.30011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.70666387D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20828 -0.20828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53414 -0.00000 -0.00000 -0.00000 -0.00000 2.53414 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54559 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00001 -0.00001 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 -0.00000 -0.00000 2.56917 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92967 0.00000 -0.00000 0.00001 0.00001 2.92967 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00001 -0.00001 2.94857 R22 2.88000 0.00000 0.00000 0.00001 0.00001 2.88001 R23 2.89982 0.00000 0.00000 0.00000 0.00000 2.89982 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06301 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 0.00000 2.58291 R30 2.04026 0.00000 -0.00000 0.00000 0.00000 2.04026 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71879 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64633 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04876 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63445 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63563 R45 2.62047 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61637 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-0.00000 -0.00035 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 -0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 -0.00001 -0.00001 0.02440 D103 -0.00082 0.00000 -0.00000 0.00001 0.00001 -0.00082 D104 3.13053 0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10447 -0.00000 -0.00000 -0.00000 -0.00000 3.10447 D107 -3.12966 -0.00000 -0.00000 -0.00001 -0.00001 -3.12966 D108 -0.00111 -0.00000 -0.00000 -0.00001 -0.00001 -0.00112 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00225 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00001 0.00001 -3.12904 D113 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D114 -0.00112 0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00169 -0.00000 0.00000 -0.00001 -0.00001 -0.00170 D116 3.13828 -0.00000 -0.00000 -0.00001 -0.00001 3.13827 D117 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D118 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00166 0.00000 0.00000 0.00000 0.00001 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.608175D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964102 7.929976 6.648898 2 9 0 -2.037582 10.789915 2.893183 3 9 0 2.327194 9.578294 -0.075602 4 8 0 1.106919 8.410604 4.411575 5 7 0 1.141229 11.148695 5.065990 6 7 0 2.166215 10.869314 5.895441 7 7 0 2.746537 12.498074 4.439411 8 7 0 -0.478321 7.356323 6.487916 9 7 0 3.707253 4.246963 12.059620 10 6 0 3.101849 11.703138 5.483539 11 6 0 1.507922 12.114992 4.202041 12 6 0 -0.087028 10.386185 5.128832 13 6 0 -0.047953 9.169280 4.169095 14 6 0 -1.327985 8.296884 4.356263 15 6 0 -1.292847 7.067499 3.438585 16 6 0 -1.457408 7.851000 5.789340 17 6 0 -2.195838 7.247699 8.025666 18 6 0 -0.874412 7.014077 7.765978 19 6 0 2.936617 4.718632 11.336177 20 6 0 0.109130 6.433429 8.698342 21 6 0 -0.140573 6.390789 10.075621 22 6 0 0.781103 5.827146 10.943564 23 6 0 1.976447 5.303277 10.438306 24 6 0 2.241918 5.350112 9.065988 25 6 0 1.311214 5.912806 8.205207 26 6 0 0.046140 9.669476 2.732561 27 6 0 1.161537 9.374769 1.949925 28 6 0 1.245234 9.874599 0.659154 29 6 0 0.256676 10.669345 0.100956 30 6 0 -0.860684 10.970340 0.873253 31 6 0 -0.943749 10.468643 2.161004 32 1 0 4.072720 11.744293 5.955713 33 1 0 0.845758 12.499024 3.437867 34 1 0 1.017191 8.018953 5.297473 35 1 0 -2.197837 8.911670 4.109453 36 1 0 -2.752741 7.038281 8.926595 37 1 0 -1.053457 6.818022 10.477072 38 1 0 0.588063 5.797094 12.009913 39 1 0 3.171599 4.944488 8.683149 40 1 0 1.506299 5.947699 7.139649 41 1 0 1.960010 8.766616 2.354950 42 1 0 0.366851 11.039866 -0.911004 43 1 0 -1.666922 11.587347 0.494272 44 1 0 -0.928762 11.038029 4.887276 45 1 0 -0.183406 10.043598 6.160906 46 1 0 -0.398632 6.477188 3.647691 47 1 0 -2.175051 6.444780 3.602914 48 1 0 -1.273692 7.373787 2.390238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810726 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670099 4.225461 4.794511 0.000000 5 N 5.451558 3.867125 5.505329 2.815418 0.000000 6 N 5.960500 5.166408 6.111138 3.060919 1.347827 7 N 7.639421 5.310030 5.393173 4.404150 2.188707 8 N 2.556188 5.209890 7.475817 2.817035 4.361983 9 N 9.345987 12.642663 13.326338 9.087917 10.155257 10 C 7.238133 5.827321 6.001591 3.996203 2.079852 11 C 6.595488 4.004939 5.040265 3.731916 1.347071 12 C 4.076900 2.994293 5.793729 2.417207 1.447061 13 C 4.023583 2.865839 4.881195 1.402895 2.477228 14 C 2.840365 2.976464 5.885896 2.438186 3.838432 15 C 3.720628 3.835163 5.635450 2.917108 5.022881 16 C 1.736434 4.166720 7.190570 2.964315 4.260392 17 C 1.717912 6.238167 9.566611 5.032117 5.925662 18 C 2.540382 6.273281 8.849626 4.138596 5.333649 19 C 8.191569 11.527675 12.418391 8.057826 9.158841 20 C 3.985552 7.568832 9.580818 4.825057 6.040939 21 C 4.699345 8.633561 10.922334 6.141441 7.026883 22 C 6.073929 9.868267 11.742382 7.031876 7.936904 23 C 6.757823 10.156008 11.355221 6.836157 7.982999 24 C 6.292906 9.274110 10.072411 5.684927 7.129871 25 C 4.976887 7.950989 9.112619 4.546688 6.107218 26 C 5.236899 2.371304 3.619019 2.351404 2.971902 27 C 6.417840 3.623084 2.345834 2.644300 3.585678 28 C 7.574768 4.074993 1.341007 4.030271 4.588501 29 C 7.794427 3.615893 2.347043 4.940269 5.065942 30 C 6.857569 2.344729 3.605646 4.789931 4.649571 31 C 5.537856 1.354907 4.061304 3.675029 3.639856 32 H 8.034076 6.901139 6.641926 4.721633 3.120894 33 H 6.760321 3.395788 4.803101 4.210878 2.135761 34 H 4.205349 4.773938 5.746093 0.972757 3.140741 35 H 2.828368 2.243391 6.199595 3.356152 4.131417 36 H 2.455137 7.140607 10.644104 6.096364 6.852939 37 H 4.420625 8.617414 11.419581 6.632782 7.269882 38 H 6.775510 10.720869 12.782086 8.051979 8.784286 39 H 7.120263 9.737982 9.944894 5.875645 7.463138 40 H 4.914748 7.351098 8.118802 3.696998 5.611034 41 H 6.586716 4.512668 2.588673 2.254821 3.700600 42 H 8.827162 4.507284 2.583995 5.982522 6.027932 43 H 7.275882 2.555006 4.507106 5.755967 5.383190 44 H 4.111680 2.295093 6.112465 3.357626 2.080636 45 H 3.526726 3.830531 6.738965 2.718780 2.043218 46 H 4.207074 4.674939 5.559667 2.566769 5.119153 47 H 3.479429 4.404863 6.604589 3.910207 5.938444 48 H 4.615519 3.536441 4.889438 3.290608 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260455 0.000000 8 N 4.436857 6.405754 0.000000 9 N 9.177551 11.272595 7.630926 0.000000 10 C 1.319218 1.359548 5.720244 9.960216 0.000000 11 C 2.202877 1.318053 5.640506 11.335099 2.086255 12 C 2.428622 3.600620 3.343693 10.006120 3.468302 13 C 3.282214 4.354667 2.974720 10.029515 4.250818 14 C 4.603901 5.853089 2.480026 10.054710 5.700592 15 C 5.696934 6.841742 3.169431 10.357542 6.707037 16 C 4.717215 6.410207 1.300509 8.887025 5.976563 17 C 6.056523 8.053244 2.307886 7.753946 7.374201 18 C 5.254253 7.365565 1.381110 6.861774 6.558008 19 C 8.247789 10.398136 6.490366 1.157463 9.113946 20 C 5.636039 7.866024 2.466336 5.387515 6.860114 21 C 6.546172 8.797795 3.730678 4.830942 7.734441 22 C 7.268118 9.521986 4.876200 3.507836 8.350151 23 C 7.187100 9.399196 5.083942 2.596180 8.171565 24 C 6.365508 8.529550 4.251005 3.510837 7.344002 25 C 5.534710 7.720565 2.869715 4.834515 6.643929 26 C 3.992260 4.266902 4.441670 11.393043 4.587049 27 C 4.337066 4.297070 5.230356 11.618132 4.655378 28 C 5.408915 4.840132 6.579272 12.949998 5.483179 29 C 6.104292 5.325960 7.232537 14.005824 6.175429 30 C 5.864700 5.297500 6.688181 13.827677 6.123185 31 C 4.876314 4.788313 5.350264 12.582675 5.378669 32 H 2.098566 2.150841 6.344248 9.674771 1.080386 33 H 3.230980 2.148500 6.123998 12.272705 3.147722 34 H 3.130876 4.877442 2.023065 8.197010 4.237174 35 H 5.105593 6.117026 3.321584 10.946905 6.145493 36 H 6.932593 8.954676 3.349820 7.703170 8.239645 37 H 6.911628 9.119008 4.066192 5.637301 8.128118 38 H 8.099675 10.338019 5.836164 3.483493 9.153908 39 H 6.624627 8.674483 4.894682 3.489129 7.478083 40 H 5.119164 7.192837 2.519464 5.651797 6.197868 41 H 4.122977 4.345962 5.001579 10.847154 4.440160 42 H 7.042336 6.034585 8.308238 15.017953 6.986438 43 H 6.661917 5.989337 7.432234 14.714627 6.902706 44 H 3.259408 3.979967 4.039790 10.911174 4.128404 45 H 2.504596 4.191965 2.723115 9.139641 3.742433 46 H 5.560719 6.838859 2.974241 9.622512 6.552424 47 H 6.608992 7.846281 3.468867 10.533175 7.683277 48 H 6.028111 6.827860 4.174193 11.317411 6.888915 11 12 13 14 15 11 C 0.000000 12 C 2.528157 0.000000 13 C 3.331524 1.550317 0.000000 14 C 4.758582 2.549906 1.560317 0.000000 15 C 5.822745 3.914667 2.549684 1.534521 0.000000 16 C 5.430867 2.956581 2.519845 1.506411 2.483346 17 C 7.213077 4.763279 4.814460 3.913883 4.678587 18 C 6.663069 4.352657 4.273816 3.671169 4.347904 19 C 10.375124 8.932789 8.948910 8.928041 9.261615 20 C 7.379261 5.329555 5.293735 4.938766 5.480203 21 C 8.365583 6.358992 6.528066 6.144445 6.770223 22 C 9.247345 7.439731 7.599383 7.344412 7.884444 23 C 9.247160 7.634421 7.638532 7.541366 7.924446 24 C 8.364229 6.803471 6.618846 6.603725 6.863793 25 C 7.384520 5.606272 5.361171 5.240570 5.552939 26 C 3.205733 2.504700 1.524034 2.531529 3.010256 27 C 3.563823 3.561928 2.535706 3.626295 3.682880 28 C 4.200049 4.691979 3.806507 4.772762 4.695414 29 C 4.524866 5.047559 4.346578 5.123217 5.149183 30 C 4.242800 4.364600 3.842775 4.415552 4.690401 31 C 3.589845 3.090109 2.554060 3.111806 3.649913 32 H 3.129053 4.453278 5.177127 6.603823 7.549678 33 H 1.081621 2.862436 3.524288 4.819397 5.837388 34 H 4.268293 2.617543 1.931585 2.542238 3.114002 35 H 4.899234 2.769268 2.166084 1.093398 2.161027 36 H 8.139266 5.721669 5.872891 4.949944 5.678943 37 H 8.602009 6.501495 6.806617 6.302912 7.046974 38 H 10.085872 8.298480 8.558889 8.276384 8.866758 39 H 8.617672 7.270756 6.970730 7.085673 7.207212 40 H 6.831182 5.126621 4.649568 4.615093 4.773578 41 H 3.850682 3.808909 2.735905 3.877733 3.826532 42 H 5.348006 6.092038 5.429416 6.175801 6.119904 43 H 4.909744 5.041627 4.687476 5.084978 5.407212 44 H 2.750786 1.091680 2.187197 2.820502 4.242213 45 H 3.314878 1.091710 2.179470 2.760037 4.183187 46 H 5.977214 4.191794 2.764452 2.162652 1.091702 47 H 6.787823 4.714121 3.502571 2.171484 1.092276 48 H 5.787835 4.240592 2.809014 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738642 6.610428 5.704326 0.000000 20 C 3.595252 2.535429 1.474384 4.230058 0.000000 21 C 4.715768 3.026668 2.502290 3.722124 1.400381 22 C 5.972683 4.403893 3.774465 2.455441 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538581 4.937285 3.764349 2.456650 2.420233 25 C 4.154308 3.756805 2.486500 3.724374 1.399727 26 C 3.861530 6.237663 5.764881 10.338662 6.787232 27 C 4.890997 7.260236 6.598820 10.626959 7.436409 28 C 6.141501 8.544419 7.948738 11.976794 8.818216 29 C 6.575626 8.973490 8.566966 12.993201 9.585395 30 C 5.852715 8.172987 7.947444 12.766211 9.097039 31 C 4.503412 6.807090 6.584419 11.502333 7.754243 32 H 6.765184 7.987420 7.079980 8.921885 7.171983 33 H 5.695447 7.607603 7.195566 11.282264 8.062670 34 H 2.528593 4.285024 3.268250 7.144387 3.860618 35 H 2.120206 4.255059 4.326949 9.806616 5.702777 36 H 3.490096 1.079662 2.208107 6.599671 2.933982 37 H 4.817162 2.738439 2.724064 4.589792 2.159491 38 H 6.862798 5.072334 4.650899 2.670713 3.405995 39 H 6.184630 5.877622 4.636228 2.672973 3.405275 40 H 3.772195 4.022542 2.682767 4.600789 2.148846 41 H 4.930733 7.192719 6.354885 9.899615 7.007720 42 H 7.641427 10.040517 9.645607 14.019813 10.659513 43 H 6.483975 8.708283 8.626736 13.635202 9.850076 44 H 3.354152 5.081494 4.947936 9.821622 6.066612 45 H 2.562932 3.917175 3.497390 8.054393 4.422384 46 H 2.755908 4.794820 4.180300 8.563249 5.076299 47 H 2.696836 4.495091 4.398507 9.429321 5.583994 48 H 3.437351 5.711769 5.402536 10.237499 6.525998 21 22 23 24 25 21 C 0.000000 22 C 1.385823 0.000000 23 C 2.407487 1.399489 0.000000 24 C 2.789020 2.426279 1.398543 0.000000 25 C 2.415491 2.790511 2.408483 1.387004 0.000000 26 C 8.043953 9.095287 9.064672 7.974375 6.757429 27 C 8.753660 9.675531 9.449536 8.246420 7.150954 28 C 10.135445 11.061934 10.819587 9.598918 8.523091 29 C 10.860837 11.886297 11.773406 10.611655 9.455982 30 C 10.304097 11.426245 11.474108 10.408363 9.168061 31 C 8.939527 10.082260 10.184413 9.166605 7.897651 32 H 7.961500 8.409876 8.122480 7.342424 6.833182 33 H 9.074313 10.042590 10.102642 9.204996 8.143859 34 H 5.178999 6.061196 5.892642 4.777486 3.602391 35 H 6.795758 8.068050 8.396399 7.547408 6.171047 36 H 2.926249 4.245359 5.259347 5.274085 4.278180 37 H 1.084919 2.136600 3.387665 3.873683 3.401831 38 H 2.150550 1.084098 2.154394 3.406130 3.874548 39 H 3.873144 3.406322 2.153530 1.084160 2.151070 40 H 3.395356 3.874301 3.393737 2.146864 1.083831 41 H 8.346602 9.153938 8.794067 7.535914 6.541458 42 H 11.940575 12.956652 12.818193 11.637420 10.501613 43 H 11.006189 12.180330 12.314523 11.298515 10.026376 44 H 7.009779 8.170408 8.493618 7.737393 6.503389 45 H 5.354423 6.448454 6.740308 6.029139 4.845255 46 H 6.433688 7.419170 7.289136 6.131945 4.900312 47 H 6.785127 7.937598 8.078400 7.110070 5.798116 48 H 7.830412 8.931611 8.923105 7.811557 6.529171 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403938 1.386696 0.000000 29 C 2.823013 2.431745 1.385804 0.000000 30 C 2.443686 2.791854 2.383565 1.391235 0.000000 31 C 1.394713 2.381878 2.720311 2.392718 1.384522 32 H 5.559399 5.489624 6.288399 7.070777 7.125228 33 H 3.023770 3.474861 3.842972 3.850937 3.438905 34 H 3.200928 3.614575 5.000943 5.882750 5.640109 35 H 2.739624 4.020375 4.968555 5.018177 4.061908 36 H 7.288552 8.333947 9.611404 10.006653 9.159546 37 H 8.325705 9.173625 10.536516 11.145085 10.464810 38 H 10.067685 10.692613 12.078810 12.871359 12.364729 39 H 8.216052 8.306868 9.612564 10.720299 10.656673 40 H 5.950304 6.228717 7.581921 8.567304 8.372411 41 H 2.149568 1.082338 2.148082 3.406202 3.874034 42 H 3.905943 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382505 2.167407 1.083671 44 H 2.732429 3.970367 4.894573 4.944699 4.015171 45 H 3.456329 4.470857 5.686726 6.108046 5.410807 46 H 3.350521 3.703041 4.814152 5.530184 5.300888 47 H 4.011218 4.738146 5.668134 6.001996 5.446035 48 H 2.670081 3.182475 3.949140 4.294594 3.925177 31 32 33 34 35 31 C 0.000000 32 H 6.418104 0.000000 33 H 2.992517 4.162025 0.000000 34 H 4.436632 4.862889 4.853716 0.000000 35 H 2.791659 7.124066 4.752221 3.541856 0.000000 36 H 7.798273 8.806793 8.537859 5.323968 5.198303 37 H 9.082734 8.425468 9.242900 5.705968 6.799966 38 H 11.007762 9.174167 10.884035 7.083619 8.937509 39 H 9.486346 7.381617 9.486492 5.055355 8.092470 40 H 7.157415 6.448932 7.553765 2.814771 5.629195 41 H 3.371398 5.127923 4.042912 3.179048 4.515198 42 H 3.388392 7.834634 4.612068 6.934987 6.025931 43 H 2.133652 7.924358 3.976111 6.558097 4.528869 44 H 2.785136 5.162865 2.717390 3.615220 2.595567 45 H 4.093654 4.587927 3.808311 2.507218 3.089927 46 H 4.294078 7.284391 6.152645 2.665216 3.062199 47 H 4.448222 8.523798 6.768042 3.942076 2.518461 48 H 3.120824 7.771619 5.644258 3.757180 2.484920 36 37 38 39 40 36 H 0.000000 37 H 2.310857 0.000000 38 H 4.712575 2.467079 0.000000 39 H 6.288167 4.957760 4.297552 0.000000 40 H 4.745732 4.295138 4.958357 2.482347 0.000000 41 H 8.269443 8.879576 10.194047 7.491510 5.571848 42 H 11.069006 12.228226 13.945812 11.707606 9.593828 43 H 9.642462 11.080573 13.085181 11.601576 9.275559 44 H 5.970007 7.004986 8.972185 8.267579 6.075703 45 H 4.825189 5.458078 7.269033 6.604445 4.537558 46 H 5.807192 6.869164 8.447653 6.360154 4.012841 47 H 5.387722 6.975051 8.873101 7.526376 5.129126 48 H 6.710001 8.108900 9.924225 8.078542 5.684979 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957144 2.531949 0.000000 44 H 4.462846 5.941268 4.488331 0.000000 45 H 4.550848 7.162907 6.057616 1.779489 0.000000 46 H 3.532118 6.495052 6.137291 4.755931 4.368278 47 H 4.903781 6.924705 6.030576 4.929580 4.843703 48 H 3.521086 5.199011 4.637176 4.447566 4.747057 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775052 1.773721 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723248 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2232176726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000029 -0.000012 0.000017 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000654 -0.000004268 -0.000001789 2 9 -0.000000608 -0.000002450 0.000000274 3 9 0.000001472 0.000004386 0.000001999 4 8 0.000000902 0.000001783 0.000001380 5 7 -0.000001700 0.000001160 0.000002354 6 7 -0.000003226 -0.000000133 0.000001120 7 7 -0.000003939 0.000002094 0.000000152 8 7 0.000001222 -0.000001288 -0.000001005 9 7 0.000001792 0.000001237 0.000000957 10 6 -0.000006390 0.000005116 0.000004710 11 6 -0.000001821 0.000003722 0.000001626 12 6 -0.000002383 0.000000996 0.000000631 13 6 0.000001762 -0.000001688 -0.000000735 14 6 -0.000000504 -0.000001494 -0.000001345 15 6 0.000003022 -0.000001508 -0.000002259 16 6 0.000001178 -0.000002077 -0.000001199 17 6 0.000000361 -0.000003943 -0.000002168 18 6 0.000000279 -0.000002227 -0.000001115 19 6 0.000000192 0.000001695 -0.000000767 20 6 0.000000351 -0.000001242 -0.000001322 21 6 -0.000000271 -0.000002181 -0.000000345 22 6 -0.000000723 -0.000001130 -0.000000190 23 6 0.000001501 -0.000000226 -0.000000244 24 6 0.000002202 0.000000790 -0.000000416 25 6 0.000001800 0.000000157 -0.000000464 26 6 -0.000000691 0.000001315 0.000000440 27 6 0.000000580 0.000002715 0.000000575 28 6 0.000002602 0.000002557 -0.000000106 29 6 -0.000000296 0.000001877 0.000001629 30 6 -0.000000276 0.000000401 -0.000000368 31 6 -0.000000149 -0.000000782 0.000000147 32 1 -0.000004282 0.000004028 0.000003248 33 1 -0.000003728 0.000001132 0.000002125 34 1 0.000000986 0.000000504 0.000000574 35 1 0.000000335 -0.000002473 -0.000001308 36 1 -0.000000447 -0.000004889 -0.000002284 37 1 -0.000000808 -0.000003637 -0.000001380 38 1 -0.000000697 -0.000002015 -0.000000876 39 1 0.000002347 0.000002234 0.000000204 40 1 0.000002164 0.000000672 -0.000000139 41 1 0.000001462 0.000002947 0.000000936 42 1 0.000000803 0.000002396 0.000000686 43 1 -0.000000629 -0.000000594 -0.000000032 44 1 -0.000002873 -0.000001396 0.000000624 45 1 -0.000002186 -0.000001320 -0.000000212 46 1 0.000003329 -0.000000226 -0.000001007 47 1 0.000003673 -0.000002132 -0.000002146 48 1 0.000002964 -0.000000596 -0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006390 RMS 0.000001983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002734 RMS 0.000000482 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= -3.38D-10 DEPred=-4.61D-10 R= 7.33D-01 Trust test= 7.33D-01 RLast= 3.13D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00264 0.00313 0.00470 0.00699 Eigenvalues --- 0.00989 0.01109 0.01246 0.01432 0.01608 Eigenvalues --- 0.01658 0.01795 0.01869 0.02097 0.02100 Eigenvalues --- 0.02151 0.02157 0.02185 0.02187 0.02203 Eigenvalues --- 0.02204 0.02209 0.02216 0.02223 0.02233 Eigenvalues --- 0.02244 0.02263 0.02266 0.02285 0.02360 Eigenvalues --- 0.02430 0.02482 0.02640 0.03082 0.03605 Eigenvalues --- 0.04572 0.04805 0.04849 0.05120 0.05510 Eigenvalues --- 0.05583 0.05675 0.05889 0.06467 0.06665 Eigenvalues --- 0.07037 0.08201 0.08436 0.09438 0.12697 Eigenvalues --- 0.15508 0.15651 0.15974 0.15990 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16026 0.16053 0.16165 0.16568 0.17177 Eigenvalues --- 0.19066 0.19193 0.20637 0.22014 0.22298 Eigenvalues --- 0.22840 0.23018 0.23311 0.23577 0.23942 Eigenvalues --- 0.24510 0.24613 0.24761 0.24890 0.24986 Eigenvalues --- 0.25010 0.25083 0.25333 0.25995 0.26217 Eigenvalues --- 0.28055 0.28963 0.29305 0.29997 0.30776 Eigenvalues --- 0.32350 0.33198 0.34433 0.34558 0.34613 Eigenvalues --- 0.34705 0.34742 0.35098 0.35125 0.35384 Eigenvalues --- 0.35462 0.35494 0.35544 0.35561 0.35590 Eigenvalues --- 0.35636 0.35731 0.35860 0.36112 0.36542 Eigenvalues --- 0.38455 0.39904 0.40721 0.41993 0.42533 Eigenvalues --- 0.43003 0.43691 0.45621 0.45803 0.46676 Eigenvalues --- 0.46892 0.47053 0.47298 0.47412 0.47666 Eigenvalues --- 0.47950 0.48276 0.49263 0.50352 0.53024 Eigenvalues --- 0.53244 0.53668 0.54180 0.56217 0.60316 Eigenvalues --- 0.64873 0.72967 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.02645326D-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= 1.54805130D-03 Quartic linear search produced a step of -0.18231. Iteration 1 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53414 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92967 0.00000 -0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89982 0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 0.00000 2.84671 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 -0.00000 -0.00000 2.58291 R30 2.04026 0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63563 -0.00000 -0.00000 -0.00000 -0.00000 2.63563 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10544 -0.00000 0.00000 -0.00000 -0.00000 2.10544 A5 2.26126 0.00000 0.00000 0.00000 0.00000 2.26126 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 0.00000 0.00000 1.78643 A8 1.95565 -0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14262 -0.00000 -0.00000 0.00000 0.00000 2.14262 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94479 -0.00000 -0.00000 0.00000 0.00000 1.94479 A16 1.90733 0.00000 -0.00000 0.00001 0.00001 1.90733 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 -0.00000 0.00000 0.00000 1.92959 A19 1.91893 -0.00000 0.00000 -0.00001 -0.00001 1.91893 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93075 0.00000 -0.00000 0.00001 0.00001 1.93076 A23 1.86459 0.00000 0.00000 0.00001 0.00001 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 -0.00001 -0.00001 1.92540 A27 1.93629 -0.00000 -0.00000 0.00000 0.00000 1.93630 A28 1.92846 -0.00000 -0.00000 0.00001 0.00001 1.92847 A29 1.88724 0.00000 0.00000 -0.00001 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 -0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00001 -0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A35 1.92805 -0.00000 -0.00000 0.00000 0.00000 1.92805 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 -0.00000 0.00000 0.00000 1.89485 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98738 A40 2.13176 -0.00000 -0.00000 0.00000 0.00000 2.13176 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 0.00000 -0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 -0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 -0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 -0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08063 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 -0.00000 0.00000 0.00000 2.09074 A58 2.09359 -0.00000 -0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 -0.00000 -0.00000 0.00000 0.00000 2.08884 A61 2.09064 0.00000 0.00000 -0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 -0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00001 2.10503 A67 2.13001 -0.00000 -0.00000 -0.00000 -0.00001 2.13000 A68 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 A69 2.08823 -0.00000 -0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 -0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 -0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 -0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 -0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A78 2.07842 -0.00000 -0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 0.00000 -0.00000 0.00000 0.00000 2.12537 A80 2.07940 0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07991 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 -0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00001 -0.00001 3.12138 D3 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16886 0.00000 -0.00001 0.00002 0.00001 1.16887 D6 -0.95556 -0.00000 -0.00001 0.00002 0.00001 -0.95555 D7 -3.05165 0.00000 -0.00001 0.00003 0.00001 -3.05164 D8 0.00806 0.00000 0.00000 0.00002 0.00003 0.00809 D9 3.07891 0.00000 0.00001 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0.00000 -0.00000 0.00000 0.00000 0.00384 D101 -3.10695 0.00000 0.00000 -0.00000 0.00000 -3.10695 D102 0.02440 0.00000 0.00000 -0.00000 -0.00000 0.02440 D103 -0.00082 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02407 D106 3.10447 0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12966 0.00000 0.00000 -0.00000 -0.00000 -3.12966 D108 -0.00112 -0.00000 0.00000 -0.00001 -0.00001 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 -0.00000 0.00000 0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12903 D113 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.195257D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964106 7.929954 6.648891 2 9 0 -2.037565 10.789928 2.893214 3 9 0 2.327152 9.578268 -0.075639 4 8 0 1.106931 8.410609 4.411584 5 7 0 1.141242 11.148701 5.065991 6 7 0 2.166209 10.869339 5.895472 7 7 0 2.746584 12.498025 4.439381 8 7 0 -0.478317 7.356334 6.487922 9 7 0 3.707251 4.246981 12.059633 10 6 0 3.101853 11.703150 5.483569 11 6 0 1.507968 12.114952 4.202004 12 6 0 -0.087016 10.386195 5.128830 13 6 0 -0.047941 9.169283 4.169097 14 6 0 -1.327978 8.296898 4.356268 15 6 0 -1.292857 7.067517 3.438582 16 6 0 -1.457404 7.851006 5.789343 17 6 0 -2.195845 7.247673 8.025659 18 6 0 -0.874415 7.014071 7.765978 19 6 0 2.936616 4.718645 11.336187 20 6 0 0.109127 6.433428 8.698344 21 6 0 -0.140599 6.390744 10.075618 22 6 0 0.781077 5.827107 10.943563 23 6 0 1.976446 5.303286 10.438313 24 6 0 2.241941 5.350164 9.066002 25 6 0 1.311237 5.912853 8.205218 26 6 0 0.046143 9.669474 2.732559 27 6 0 1.161524 9.374755 1.949906 28 6 0 1.245208 9.874584 0.659133 29 6 0 0.256649 10.669341 0.100952 30 6 0 -0.860698 10.970345 0.873264 31 6 0 -0.943748 10.468647 2.161016 32 1 0 4.072713 11.744313 5.955766 33 1 0 0.845827 12.498959 3.437797 34 1 0 1.017196 8.018955 5.297479 35 1 0 -2.197823 8.911695 4.109464 36 1 0 -2.752755 7.038242 8.926580 37 1 0 -1.053504 6.817939 10.477064 38 1 0 0.588016 5.797021 12.009907 39 1 0 3.171641 4.944577 8.683169 40 1 0 1.506341 5.947776 7.139665 41 1 0 1.959998 8.766596 2.354921 42 1 0 0.366813 11.039862 -0.911010 43 1 0 -1.666935 11.587361 0.494297 44 1 0 -0.928751 11.038037 4.887275 45 1 0 -0.183395 10.043606 6.160903 46 1 0 -0.398639 6.477205 3.647674 47 1 0 -2.175058 6.444798 3.602921 48 1 0 -1.273717 7.373810 2.390236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810721 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670108 4.225454 4.794532 0.000000 5 N 5.451586 3.867104 5.505360 2.815417 0.000000 6 N 5.960516 5.166389 6.111214 3.060939 1.347828 7 N 7.639450 5.310020 5.393172 4.404112 2.188707 8 N 2.556188 5.209871 7.475827 2.817035 4.361984 9 N 9.345985 12.642639 13.326370 9.087911 10.155254 10 C 7.238152 5.827309 6.001673 3.996210 2.079851 11 C 6.595522 4.004925 5.040244 3.731878 1.347072 12 C 4.076929 2.994264 5.793742 2.417207 1.447060 13 C 4.023597 2.865828 4.881200 1.402895 2.477230 14 C 2.840367 2.976448 5.885889 2.438190 3.838429 15 C 3.720612 3.835148 5.635431 2.917123 5.022884 16 C 1.736435 4.166703 7.190571 2.964319 4.260398 17 C 1.717912 6.238158 9.566619 5.032125 5.925690 18 C 2.540381 6.273264 8.849638 4.138600 5.333664 19 C 8.191567 11.527651 12.418419 8.057820 9.158839 20 C 3.985551 7.568812 9.580837 4.825057 6.040948 21 C 4.699342 8.633552 10.922368 6.141455 7.026922 22 C 6.073925 9.868255 11.742418 7.031886 7.936935 23 C 6.757822 10.155986 11.355248 6.836153 7.983000 24 C 6.292906 9.274077 10.072423 5.684908 7.129842 25 C 4.976887 7.950957 9.112626 4.546668 6.107188 26 C 5.236906 2.371301 3.619019 2.351412 2.971911 27 C 6.417845 3.623081 2.345834 2.644317 3.585704 28 C 7.574768 4.074994 1.341006 4.030289 4.588527 29 C 7.794421 3.615894 2.347043 4.940283 5.065955 30 C 6.857562 2.344731 3.605646 4.789939 4.649573 31 C 5.537855 1.354907 4.061304 3.675032 3.639854 32 H 8.034089 6.901128 6.642031 4.721647 3.120894 33 H 6.760364 3.395778 4.803019 4.210824 2.135763 34 H 4.205354 4.773924 5.746115 0.972757 3.140746 35 H 2.828373 2.243369 6.199581 3.356153 4.131404 36 H 2.455135 7.140599 10.644113 6.096373 6.852973 37 H 4.420621 8.617416 11.419623 6.632807 7.269947 38 H 6.775505 10.720862 12.782130 8.051996 8.784333 39 H 7.120264 9.737943 9.944897 5.875615 7.463086 40 H 4.914752 7.351058 8.118794 3.696958 5.610975 41 H 6.586725 4.512665 2.588674 2.254842 3.700633 42 H 8.827154 4.507286 2.583995 5.982537 6.027945 43 H 7.275871 2.555009 4.507107 5.755972 5.383184 44 H 4.111707 2.295060 6.112474 3.357627 2.080639 45 H 3.526757 3.830500 6.738979 2.718775 2.043216 46 H 4.207066 4.674920 5.559639 2.566778 5.119153 47 H 3.479398 4.404855 6.604569 3.910217 5.938444 48 H 4.615501 3.536427 4.889420 3.290635 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260455 0.000000 8 N 4.436859 6.405739 0.000000 9 N 9.177544 11.272571 7.630925 0.000000 10 C 1.319218 1.359548 5.720241 9.960200 0.000000 11 C 2.202878 1.318053 5.640496 11.335086 2.086256 12 C 2.428619 3.600619 3.343696 10.006120 3.468299 13 C 3.282228 4.354646 2.974720 10.029511 4.250826 14 C 4.603905 5.853070 2.480027 10.054710 5.700594 15 C 5.696955 6.841718 3.169443 10.357559 6.707052 16 C 4.717220 6.410203 1.300509 8.887024 5.976566 17 C 6.056539 8.053272 2.307887 7.753944 7.374219 18 C 5.254262 7.365571 1.381110 6.861772 6.558015 19 C 8.247783 10.398115 6.490365 1.157463 9.113931 20 C 5.636043 7.866021 2.466335 5.387514 6.860114 21 C 6.546204 8.797833 3.730680 4.830941 7.734473 22 C 7.268144 9.522014 4.876202 3.507835 8.350175 23 C 7.187097 9.399179 5.083941 2.596179 8.171554 24 C 6.365475 8.529490 4.251002 3.510837 7.343957 25 C 5.534677 7.720508 2.869712 4.834515 6.643886 26 C 3.992289 4.266887 4.441670 11.393044 4.587075 27 C 4.337126 4.297059 5.230363 11.618148 4.655435 28 C 5.408977 4.840129 6.579279 12.950019 5.483245 29 C 6.104334 5.325959 7.232536 14.005836 6.175478 30 C 5.864720 5.297497 6.688174 13.827676 6.123212 31 C 4.876325 4.788306 5.350256 12.582669 5.378685 32 H 2.098565 2.150842 6.344244 9.674748 1.080386 33 H 3.230981 2.148499 6.123987 12.272691 3.147722 34 H 3.130897 4.877416 2.023062 8.197006 4.237183 35 H 5.105582 6.117007 3.321583 10.946902 6.145483 36 H 6.932613 8.954715 3.349822 7.703171 8.239668 37 H 6.911684 9.119083 4.066198 5.637299 8.128178 38 H 8.099717 10.338072 5.836167 3.483493 9.153951 39 H 6.624571 8.674387 4.894678 3.489130 7.478009 40 H 5.119103 7.192739 2.519459 5.651796 6.197793 41 H 4.123052 4.345947 5.001592 10.847177 4.440229 42 H 7.042379 6.034586 8.308238 15.017967 6.986490 43 H 6.661925 5.989336 7.432223 14.714620 6.902723 44 H 3.259402 3.979983 4.039789 10.911172 4.128404 45 H 2.504581 4.191967 2.723115 9.139640 3.742422 46 H 5.560745 6.838823 2.974261 9.622541 6.552440 47 H 6.609005 7.846259 3.468870 10.533183 7.683287 48 H 6.028141 6.827840 4.174207 11.317435 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528158 0.000000 13 C 3.331501 1.550319 0.000000 14 C 4.758564 2.549902 1.560316 0.000000 15 C 5.822717 3.914667 2.549684 1.534522 0.000000 16 C 5.430867 2.956590 2.519849 1.506412 2.483347 17 C 7.213111 4.763307 4.814473 3.913885 4.678581 18 C 6.663081 4.352674 4.273822 3.671170 4.347909 19 C 10.375112 8.932790 8.948907 8.928041 9.261631 20 C 7.379265 5.329566 5.293737 4.938767 5.480212 21 C 8.365625 6.359026 6.528082 6.144449 6.770226 22 C 9.247378 7.439757 7.599395 7.344415 7.884451 23 C 9.247152 7.634425 7.638531 7.541366 7.924462 24 C 8.364182 6.803453 6.618830 6.603723 6.863815 25 C 7.384475 5.606252 5.361154 5.240567 5.552961 26 C 3.205708 2.504702 1.524035 2.531523 3.010245 27 C 3.563797 3.561940 2.535711 3.626289 3.682865 28 C 4.200027 4.691989 3.806512 4.772755 4.695396 29 C 4.524845 5.047557 4.346579 5.123206 5.149163 30 C 4.242783 4.364591 3.842774 4.415539 4.690382 31 C 3.589828 3.090099 2.554057 3.111794 3.649896 32 H 3.129053 4.453275 5.177138 6.603827 7.549701 33 H 1.081621 2.862439 3.524253 4.819371 5.837340 34 H 4.268269 2.617547 1.931584 2.542237 3.114013 35 H 4.899215 2.769253 2.166080 1.093398 2.161027 36 H 8.139310 5.721701 5.872904 4.949945 5.678934 37 H 8.602086 6.501551 6.806646 6.302920 7.046972 38 H 10.085927 8.298519 8.558908 8.276389 8.866762 39 H 8.617594 7.270720 6.970703 7.085668 7.207240 40 H 6.831099 5.126578 4.649535 4.615088 4.773609 41 H 3.850655 3.808929 2.735911 3.877730 3.826520 42 H 5.347987 6.092036 5.429417 6.175790 6.119884 43 H 4.909730 5.041611 4.687472 5.084964 5.407193 44 H 2.750808 1.091680 2.187201 2.820495 4.242206 45 H 3.314886 1.091710 2.179468 2.760030 4.183186 46 H 5.977176 4.191794 2.764445 2.162651 1.091702 47 H 6.787800 4.714120 3.502571 2.171485 1.092275 48 H 5.787807 4.240592 2.809021 2.172629 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431134 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502290 3.722123 1.400382 22 C 5.972683 4.403889 3.774464 2.455441 2.420775 23 C 6.316258 5.197072 4.265626 1.438717 2.791342 24 C 5.538578 4.937287 3.764349 2.456650 2.420233 25 C 4.154306 3.756808 2.486501 3.724373 1.399728 26 C 3.861530 6.237671 5.764886 10.338663 6.787235 27 C 4.890999 7.260246 6.598831 10.626974 7.436421 28 C 6.141502 8.544426 7.948748 11.976813 8.818229 29 C 6.575621 8.973490 8.566968 12.993210 9.585399 30 C 5.852706 8.172983 7.947440 12.766209 9.097035 31 C 4.503405 6.807089 6.584414 11.502326 7.754238 32 H 6.765185 7.987431 7.079981 8.921864 7.171977 33 H 5.695447 7.607644 7.195581 11.282253 8.062676 34 H 2.528593 4.285029 3.268252 7.144383 3.860617 35 H 2.120207 4.255063 4.326949 9.806613 5.702776 36 H 3.490097 1.079662 2.208109 6.599672 2.933984 37 H 4.817166 2.738431 2.724064 4.589791 2.159492 38 H 6.862799 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877625 4.636228 2.672973 3.405275 40 H 3.772192 4.022549 2.682770 4.600787 2.148847 41 H 4.930740 7.192734 6.354902 9.899637 7.007739 42 H 7.641421 10.040516 9.645609 14.019825 10.659518 43 H 6.483962 8.708274 8.626727 13.635193 9.850066 44 H 3.354157 5.081519 4.947947 9.821621 6.066619 45 H 2.562938 3.917207 3.497407 8.054393 4.422394 46 H 2.755914 4.794823 4.180313 8.563275 5.076319 47 H 2.696829 4.495069 4.398499 9.429327 5.583992 48 H 3.437352 5.711762 5.402542 10.237521 6.526010 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789020 2.426280 1.398544 0.000000 25 C 2.415492 2.790512 2.408483 1.387003 0.000000 26 C 8.043970 9.095301 9.064674 7.974363 6.757416 27 C 8.753687 9.675557 9.449551 8.246420 7.150951 28 C 10.135472 11.061962 10.819605 9.598922 8.523091 29 C 10.860854 11.886315 11.773415 10.611651 9.455975 30 C 10.304106 11.426252 11.474106 10.408350 9.168046 31 C 8.939534 10.082264 10.184407 9.166587 7.897633 32 H 7.961525 8.409894 8.122463 7.342372 6.833134 33 H 9.074359 10.042625 10.102635 9.204949 8.143814 34 H 5.179012 6.061205 5.892639 4.777468 3.602370 35 H 6.795760 8.068051 8.396396 7.547402 6.171042 36 H 2.926243 4.245354 5.259349 5.274091 4.278188 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154395 3.406131 3.874548 39 H 3.873145 3.406323 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393737 2.146863 1.083831 41 H 8.346636 9.153973 8.794090 7.535921 6.541461 42 H 11.940593 12.956671 12.818204 11.637419 10.501608 43 H 11.006190 12.180330 12.314515 11.298498 10.026358 44 H 7.009808 8.170430 8.493619 7.737373 6.503368 45 H 5.354459 6.448481 6.740311 6.029117 4.845232 46 H 6.433702 7.419188 7.289163 6.131978 4.900344 47 H 6.785112 7.937588 8.078405 7.110089 5.798134 48 H 7.830419 8.931622 8.923126 7.811584 6.529196 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823013 2.431745 1.385804 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720311 2.392717 1.384522 32 H 5.559432 5.489694 6.288481 7.070839 7.125265 33 H 3.023713 3.474786 3.842893 3.850867 3.438854 34 H 3.200933 3.614591 5.000961 5.882761 5.640112 35 H 2.739613 4.020364 4.968541 5.018159 4.061887 36 H 7.288561 8.333958 9.611412 10.006653 9.159542 37 H 8.325734 9.173663 10.536553 11.145112 10.464828 38 H 10.067707 10.692648 12.078845 12.871384 12.364743 39 H 8.216030 8.306857 9.612558 10.720287 10.656653 40 H 5.950277 6.228698 7.581907 8.567286 8.372386 41 H 2.149567 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409214 3.874868 3.382507 2.167408 1.083671 44 H 2.732432 3.970377 4.894579 4.944694 4.015158 45 H 3.456328 4.470868 5.686734 6.108043 5.410795 46 H 3.350500 3.703015 4.814125 5.530158 5.300864 47 H 4.011210 4.738131 5.668117 6.001979 5.446021 48 H 2.670073 3.182463 3.949123 4.294574 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418125 0.000000 33 H 2.992476 4.162025 0.000000 34 H 4.436631 4.862903 4.853682 0.000000 35 H 2.791640 7.124057 4.752200 3.541852 0.000000 36 H 7.798272 8.806808 8.537913 5.323974 5.198306 37 H 9.082752 8.425521 9.242983 5.705992 6.799972 38 H 11.007773 9.174204 10.884094 7.083634 8.937511 39 H 9.486320 7.381536 9.486413 5.055327 8.092462 40 H 7.157385 6.448855 7.553681 2.814728 5.629189 41 H 3.371397 5.128007 4.042838 3.179071 4.515191 42 H 3.388392 7.834702 4.612000 6.934999 6.025912 43 H 2.133652 7.924383 3.976076 6.558097 4.528847 44 H 2.785124 5.162863 2.717427 3.615223 2.595546 45 H 4.093641 4.587913 3.808328 2.507216 3.089910 46 H 4.294055 7.284415 6.152582 2.665228 3.062198 47 H 4.448211 8.523813 6.768004 3.942078 2.518468 48 H 3.120808 7.771655 5.644201 3.757200 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310841 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288176 4.957761 4.297554 0.000000 40 H 4.745744 4.295140 4.958358 2.482345 0.000000 41 H 8.269459 8.879621 10.194090 7.491504 5.571833 42 H 11.069004 12.228253 13.945839 11.707597 9.593812 43 H 9.642452 11.080583 13.085187 11.601552 9.275533 44 H 5.970036 7.005036 8.972219 8.267544 6.075664 45 H 4.825225 5.458138 7.269073 6.604407 4.537511 46 H 5.807192 6.869172 8.447668 6.360193 4.012885 47 H 5.387695 6.975024 8.873084 7.526405 5.129161 48 H 6.709990 8.108901 9.924233 8.078576 5.685013 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957144 2.531951 0.000000 44 H 4.462862 5.941262 4.488310 0.000000 45 H 4.550867 7.162905 6.057598 1.779487 0.000000 46 H 3.532094 6.495026 6.137268 4.755924 4.368280 47 H 4.903768 6.924688 6.030562 4.929572 4.843698 48 H 3.521081 5.198990 4.637156 4.447557 4.747056 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775053 1.773721 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723248 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2230513257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000029 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000877 -0.000004029 -0.000002098 2 9 -0.000001103 -0.000002010 -0.000000779 3 9 0.000001982 0.000004271 0.000001571 4 8 0.000000617 0.000001882 0.000000204 5 7 -0.000000834 -0.000000096 0.000000912 6 7 -0.000004836 0.000003658 0.000003767 7 7 -0.000005018 0.000005852 0.000003388 8 7 0.000001079 -0.000001238 -0.000000829 9 7 0.000001620 0.000001336 0.000000697 10 6 -0.000003998 0.000000248 0.000000678 11 6 -0.000001652 0.000002421 0.000001523 12 6 -0.000003033 -0.000000144 0.000000797 13 6 0.000001156 -0.000000010 -0.000000606 14 6 -0.000001173 -0.000002397 -0.000001399 15 6 0.000003727 -0.000001297 -0.000001635 16 6 0.000001403 -0.000001938 -0.000001458 17 6 0.000000281 -0.000003819 -0.000002653 18 6 0.000000571 -0.000002268 -0.000001080 19 6 0.000000727 0.000001398 -0.000000029 20 6 0.000000750 -0.000001529 -0.000001054 21 6 -0.000000288 -0.000002048 -0.000000981 22 6 0.000000138 -0.000001592 -0.000000159 23 6 0.000000719 0.000000219 -0.000000706 24 6 0.000002411 0.000000564 0.000000142 25 6 0.000001160 0.000000380 -0.000000351 26 6 -0.000000006 0.000000570 0.000001156 27 6 0.000000641 0.000002687 0.000000616 28 6 0.000001838 0.000002632 0.000001205 29 6 -0.000000142 0.000001796 0.000001204 30 6 -0.000000364 0.000000473 -0.000000370 31 6 -0.000000271 -0.000000424 0.000000644 32 1 -0.000004267 0.000004324 0.000003213 33 1 -0.000003748 0.000000915 0.000001929 34 1 0.000000955 0.000000608 0.000000525 35 1 0.000000219 -0.000002838 -0.000001080 36 1 -0.000000228 -0.000004913 -0.000002392 37 1 -0.000000815 -0.000003569 -0.000001447 38 1 -0.000000585 -0.000002040 -0.000000921 39 1 0.000002247 0.000002260 0.000000317 40 1 0.000002056 0.000000766 -0.000000155 41 1 0.000001715 0.000002771 0.000001055 42 1 0.000000703 0.000002366 0.000000805 43 1 -0.000000583 -0.000000592 -0.000000155 44 1 -0.000002393 -0.000001352 0.000000478 45 1 -0.000002070 -0.000001081 -0.000000051 46 1 0.000003163 -0.000000328 -0.000001214 47 1 0.000003434 -0.000002251 -0.000002129 48 1 0.000002972 -0.000000593 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000001970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001540 RMS 0.000000335 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= -1.50D-10 DEPred=-2.20D-10 R= 6.82D-01 Trust test= 6.82D-01 RLast= 1.83D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00270 0.00301 0.00431 0.00694 Eigenvalues --- 0.00986 0.01109 0.01247 0.01424 0.01605 Eigenvalues --- 0.01660 0.01795 0.01869 0.02098 0.02101 Eigenvalues --- 0.02151 0.02157 0.02185 0.02187 0.02202 Eigenvalues --- 0.02203 0.02209 0.02216 0.02225 0.02234 Eigenvalues --- 0.02245 0.02263 0.02266 0.02290 0.02360 Eigenvalues --- 0.02433 0.02485 0.02675 0.03193 0.04387 Eigenvalues --- 0.04631 0.04786 0.05065 0.05483 0.05552 Eigenvalues --- 0.05667 0.05693 0.05989 0.06499 0.06932 Eigenvalues --- 0.07241 0.08214 0.08501 0.09445 0.12696 Eigenvalues --- 0.15421 0.15729 0.15936 0.15980 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16021 0.16043 0.16211 0.16631 0.16988 Eigenvalues --- 0.19020 0.19227 0.20694 0.22022 0.22189 Eigenvalues --- 0.22781 0.22959 0.23190 0.23562 0.23991 Eigenvalues --- 0.24539 0.24597 0.24792 0.24937 0.24975 Eigenvalues --- 0.25005 0.25166 0.25367 0.26004 0.26366 Eigenvalues --- 0.28294 0.28961 0.29407 0.30431 0.30729 Eigenvalues --- 0.32498 0.33258 0.34481 0.34598 0.34622 Eigenvalues --- 0.34707 0.34850 0.34934 0.35138 0.35372 Eigenvalues --- 0.35476 0.35493 0.35543 0.35572 0.35593 Eigenvalues --- 0.35643 0.35768 0.35889 0.36163 0.36602 Eigenvalues --- 0.38508 0.39853 0.40429 0.42004 0.42520 Eigenvalues --- 0.42944 0.43570 0.45650 0.45803 0.46643 Eigenvalues --- 0.46747 0.46936 0.47269 0.47552 0.47726 Eigenvalues --- 0.48028 0.48271 0.49548 0.50489 0.52777 Eigenvalues --- 0.53377 0.53755 0.54123 0.56150 0.60249 Eigenvalues --- 0.64904 0.70559 1.29706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.15106553D-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= 1.49936682D-03 Quartic linear search produced a step of -0.25228. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 -0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 -0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 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0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63563 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.982830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929912 6.648872 2 9 0 -2.037563 10.789943 2.893227 3 9 0 2.327131 9.578257 -0.075651 4 8 0 1.106921 8.410601 4.411578 5 7 0 1.141256 11.148676 5.066006 6 7 0 2.166197 10.869309 5.895517 7 7 0 2.746636 12.497966 4.439417 8 7 0 -0.478320 7.356345 6.487916 9 7 0 3.707277 4.247052 12.059639 10 6 0 3.101871 11.703087 5.483614 11 6 0 1.508020 12.114908 4.202013 12 6 0 -0.087015 10.386189 5.128829 13 6 0 -0.047948 9.169279 4.169093 14 6 0 -1.327991 8.296901 4.356262 15 6 0 -1.292884 7.067527 3.438565 16 6 0 -1.457413 7.851001 5.789335 17 6 0 -2.195855 7.247640 8.025640 18 6 0 -0.874418 7.014066 7.765967 19 6 0 2.936637 4.718704 11.336190 20 6 0 0.109130 6.433438 8.698336 21 6 0 -0.140612 6.390730 10.075607 22 6 0 0.781070 5.827108 10.943556 23 6 0 1.976460 5.303328 10.438312 24 6 0 2.241971 5.350231 9.066004 25 6 0 1.311259 5.912904 8.205218 26 6 0 0.046136 9.669474 2.732557 27 6 0 1.161511 9.374748 1.949899 28 6 0 1.245193 9.874581 0.659127 29 6 0 0.256638 10.669348 0.100953 30 6 0 -0.860703 10.970360 0.873272 31 6 0 -0.943751 10.468657 2.161022 32 1 0 4.072722 11.744238 5.955831 33 1 0 0.845901 12.498918 3.437790 34 1 0 1.017188 8.018947 5.297475 35 1 0 -2.197834 8.911706 4.109468 36 1 0 -2.752767 7.038193 8.926557 37 1 0 -1.053534 6.817891 10.477049 38 1 0 0.587997 5.797002 12.009897 39 1 0 3.171686 4.944675 8.683177 40 1 0 1.506375 5.947845 7.139667 41 1 0 1.959980 8.766578 2.354907 42 1 0 0.366801 11.039872 -0.911007 43 1 0 -1.666936 11.587383 0.494310 44 1 0 -0.928741 11.038043 4.887273 45 1 0 -0.183407 10.043594 6.160899 46 1 0 -0.398664 6.477212 3.647639 47 1 0 -2.175084 6.444809 3.602913 48 1 0 -1.273761 7.373830 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810734 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225452 4.794534 0.000000 5 N 5.451609 3.867111 5.505375 2.815406 0.000000 6 N 5.960519 5.166396 6.111265 3.060945 1.347827 7 N 7.639475 5.310047 5.393192 4.404089 2.188708 8 N 2.556190 5.209858 7.475818 2.817023 4.361952 9 N 9.345985 12.642615 13.326358 9.087894 10.155185 10 C 7.238160 5.827325 6.001712 3.996192 2.079851 11 C 6.595557 4.004949 5.040233 3.731848 1.347073 12 C 4.076957 2.994256 5.793744 2.417206 1.447061 13 C 4.023607 2.865825 4.881200 1.402895 2.477231 14 C 2.840365 2.976444 5.885885 2.438193 3.838429 15 C 3.720594 3.835142 5.635423 2.917133 5.022886 16 C 1.736436 4.166701 7.190566 2.964317 4.260393 17 C 1.717912 6.238160 9.566614 5.032122 5.925692 18 C 2.540382 6.273257 8.849631 4.138591 5.333641 19 C 8.191567 11.527629 12.418408 8.057804 9.158773 20 C 3.985551 7.568799 9.580828 4.825044 6.040908 21 C 4.699341 8.633544 10.922368 6.141452 7.026901 22 C 6.073925 9.868243 11.742416 7.031880 7.936902 23 C 6.757823 10.155966 11.355237 6.836137 7.982940 24 C 6.292909 9.274053 10.072404 5.684882 7.129763 25 C 4.976890 7.950935 9.112606 4.546641 6.107115 26 C 5.236913 2.371300 3.619018 2.351412 2.971920 27 C 6.417847 3.623081 2.345834 2.644320 3.585716 28 C 7.574770 4.074994 1.341005 4.030292 4.588541 29 C 7.794424 3.615894 2.347043 4.940284 5.065970 30 C 6.857569 2.344732 3.605647 4.789940 4.649587 31 C 5.537864 1.354907 4.061304 3.675032 3.639865 32 H 8.034088 6.901145 6.642088 4.721634 3.120893 33 H 6.760410 3.395807 4.802976 4.210788 2.135762 34 H 4.205358 4.773921 5.746118 0.972757 3.140728 35 H 2.828373 2.243369 6.199582 3.356156 4.131407 36 H 2.455134 7.140604 10.644108 6.096370 6.852980 37 H 4.420619 8.617416 11.419632 6.632814 7.269951 38 H 6.775504 10.720854 12.782134 8.051995 8.784311 39 H 7.120266 9.737913 9.944869 5.875580 7.462988 40 H 4.914756 7.351032 8.118765 3.696917 5.610884 41 H 6.586724 4.512664 2.588674 2.254845 3.700643 42 H 8.827156 4.507286 2.583996 5.982539 6.027961 43 H 7.275880 2.555010 4.507107 5.755973 5.383198 44 H 4.111749 2.295051 6.112471 3.357627 2.080643 45 H 3.526777 3.830484 6.738983 2.718775 2.043215 46 H 4.207056 4.674909 5.559615 2.566784 5.119150 47 H 3.479365 4.404856 6.604564 3.910222 5.938444 48 H 4.615480 3.536415 4.889422 3.290657 5.219348 6 7 8 9 10 6 N 0.000000 7 N 2.260456 0.000000 8 N 4.436814 6.405697 0.000000 9 N 9.177451 11.272453 7.630925 0.000000 10 C 1.319218 1.359549 5.720188 9.960074 0.000000 11 C 2.202877 1.318052 5.640463 11.334998 2.086254 12 C 2.428617 3.600621 3.343679 10.006087 3.468298 13 C 3.282237 4.354644 2.974708 10.029494 4.250824 14 C 4.603905 5.853072 2.480027 10.054712 5.700588 15 C 5.696964 6.841717 3.169459 10.357587 6.707050 16 C 4.717204 6.410194 1.300509 8.887023 5.976546 17 C 6.056518 8.053269 2.307887 7.753944 7.374199 18 C 5.254220 7.365537 1.381110 6.861772 6.557967 19 C 8.247693 10.398004 6.490365 1.157463 9.113811 20 C 5.635980 7.865960 2.466336 5.387514 6.860039 21 C 6.546159 8.797794 3.730682 4.830941 7.734419 22 C 7.268086 9.521955 4.876203 3.507835 8.350103 23 C 7.187012 9.399082 5.083941 2.596179 8.171445 24 C 6.365371 8.529368 4.251001 3.510837 7.343823 25 C 5.534581 7.720402 2.869711 4.834514 6.643767 26 C 3.992315 4.266900 4.441659 11.393027 4.587092 27 C 4.337166 4.297070 5.230353 11.618134 4.655460 28 C 5.409022 4.840152 6.579270 12.950005 5.483280 29 C 6.104373 5.325993 7.232527 14.005819 6.175516 30 C 5.864749 5.297534 6.688165 13.827658 6.123246 31 C 4.876347 4.788333 5.350246 12.582649 5.378708 32 H 2.098565 2.150842 6.344186 9.674596 1.080385 33 H 3.230980 2.148500 6.123960 12.272614 3.147721 34 H 3.130885 4.877383 2.023051 8.196990 4.237150 35 H 5.105580 6.117018 3.321580 10.946897 6.145483 36 H 6.932594 8.954718 3.349821 7.703170 8.239653 37 H 6.911664 9.119076 4.066200 5.637298 8.128157 38 H 8.099670 10.338028 5.836168 3.483493 9.153894 39 H 6.624450 8.674236 4.894677 3.489131 7.477848 40 H 5.118992 7.192613 2.519457 5.651795 6.197655 41 H 4.123096 4.345948 5.001582 10.847165 4.440248 42 H 7.042421 6.034624 8.308229 15.017951 6.986533 43 H 6.661950 5.989378 7.432214 14.714601 6.902758 44 H 3.259397 3.979994 4.039781 10.911143 4.128407 45 H 2.504570 4.191967 2.723091 9.139609 3.742417 46 H 5.560753 6.838808 2.974288 9.622583 6.552428 47 H 6.609006 7.846259 3.468883 10.533210 7.683280 48 H 6.028165 6.827852 4.174222 11.317469 6.888955 11 12 13 14 15 11 C 0.000000 12 C 2.528161 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758564 2.549903 1.560317 0.000000 15 C 5.822712 3.914668 2.549686 1.534522 0.000000 16 C 5.430865 2.956592 2.519848 1.506411 2.483348 17 C 7.213121 4.763319 4.814474 3.913882 4.678574 18 C 6.663060 4.352667 4.273816 3.671169 4.347917 19 C 10.375030 8.932759 8.948890 8.928042 9.261657 20 C 7.379222 5.329549 5.293727 4.938767 5.480228 21 C 8.365603 6.359023 6.528080 6.144450 6.770237 22 C 9.247339 7.439747 7.599390 7.344417 7.884466 23 C 9.247080 7.634397 7.638516 7.541367 7.924486 24 C 8.364087 6.803411 6.618806 6.603724 6.863846 25 C 7.384390 5.606213 5.361131 5.240568 5.552990 26 C 3.205706 2.504701 1.524035 2.531521 3.010241 27 C 3.563785 3.561942 2.535711 3.626287 3.682859 28 C 4.200022 4.691990 3.806511 4.772752 4.695388 29 C 4.524853 5.047555 4.346578 5.123202 5.149154 30 C 4.242801 4.364587 3.842772 4.415536 4.690374 31 C 3.589843 3.090094 2.554055 3.111791 3.649890 32 H 3.129052 4.453273 5.177138 6.603821 7.549700 33 H 1.081621 2.862442 3.524240 4.819372 5.837329 34 H 4.268237 2.617545 1.931585 2.542244 3.114029 35 H 4.899227 2.769251 2.166082 1.093398 2.161027 36 H 8.139328 5.721717 5.872908 4.949943 5.678924 37 H 8.602094 6.501566 6.806654 6.302922 7.046975 38 H 10.085903 8.298516 8.558907 8.276391 8.866774 39 H 8.617474 7.270667 6.970672 7.085669 7.207277 40 H 6.830994 5.126525 4.649502 4.615089 4.773646 41 H 3.850634 3.808934 2.735911 3.877728 3.826515 42 H 5.347996 6.092034 5.429416 6.175787 6.119875 43 H 4.909755 5.041606 4.687471 5.084961 5.407185 44 H 2.750823 1.091680 2.187203 2.820502 4.242210 45 H 3.314891 1.091709 2.179465 2.760023 4.183182 46 H 5.977155 4.191795 2.764442 2.162652 1.091702 47 H 6.787798 4.714120 3.502572 2.171485 1.092275 48 H 5.787807 4.240595 2.809028 2.172628 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224279 1.366814 0.000000 19 C 7.738640 6.610426 5.704324 0.000000 20 C 3.595251 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026662 2.502290 3.722123 1.400382 22 C 5.972683 4.403887 3.774464 2.455441 2.420775 23 C 6.316258 5.197071 4.265626 1.438717 2.791342 24 C 5.538579 4.937288 3.764349 2.456650 2.420233 25 C 4.154306 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237671 5.764879 10.338646 6.787224 27 C 4.890995 7.260243 6.598824 10.626960 7.436412 28 C 6.141498 8.544423 7.948741 11.976799 8.818220 29 C 6.575616 8.973487 8.566960 12.993194 9.585389 30 C 5.852703 8.172983 7.947433 12.766191 9.097025 31 C 4.503402 6.807090 6.584408 11.502308 7.754227 32 H 6.765161 7.987400 7.079923 8.921719 7.171889 33 H 5.695450 7.607666 7.195569 11.282182 8.062644 34 H 2.528592 4.285026 3.268243 7.144366 3.860605 35 H 2.120206 4.255059 4.326945 9.806608 5.702772 36 H 3.490095 1.079662 2.208109 6.599672 2.933984 37 H 4.817167 2.738427 2.724065 4.589790 2.159493 38 H 6.862799 5.072326 4.650897 2.670715 3.405995 39 H 6.184627 5.877627 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682771 4.600786 2.148848 41 H 4.930735 7.192729 6.354895 9.899625 7.007730 42 H 7.641416 10.040513 9.645602 14.019810 10.659508 43 H 6.483960 8.708276 8.626721 13.635175 9.850056 44 H 3.354168 5.081543 4.947951 9.821594 6.066610 45 H 2.562932 3.917215 3.497396 8.054363 4.422374 46 H 2.755921 4.794825 4.180333 8.563317 5.076348 47 H 2.696825 4.495051 4.398500 9.429353 5.584004 48 H 3.437351 5.711753 5.402549 10.237552 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415493 2.790512 2.408482 1.387003 0.000000 26 C 8.043968 9.095296 9.064659 7.974340 6.757394 27 C 8.753686 9.675554 9.449538 8.246399 7.150930 28 C 10.135471 11.061959 10.819593 9.598901 8.523071 29 C 10.860852 11.886309 11.773400 10.611630 9.455955 30 C 10.304102 11.426245 11.474090 10.408328 9.168027 31 C 8.939530 10.082257 10.184391 9.166564 7.897612 32 H 7.961456 8.409804 8.122332 7.342217 6.832999 33 H 9.074348 10.042598 10.102574 9.204865 8.143741 34 H 5.179010 6.061200 5.892623 4.777442 3.602342 35 H 6.795756 8.068046 8.396392 7.547399 6.171039 36 H 2.926239 4.245352 5.259349 5.274094 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401833 38 H 2.150549 1.084098 2.154396 3.406132 3.874549 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874302 3.393736 2.146862 1.083831 41 H 8.346637 9.153972 8.794079 7.535899 6.541440 42 H 11.940590 12.956666 12.818191 11.637399 10.501589 43 H 11.006186 12.180322 12.314499 11.298477 10.026339 44 H 7.009813 8.170425 8.493597 7.737339 6.503338 45 H 5.354455 6.448471 6.740283 6.029076 4.845190 46 H 6.433727 7.419219 7.289202 6.132024 4.900388 47 H 6.785114 7.937596 8.078427 7.110122 5.798165 48 H 7.830431 8.931640 8.923154 7.811619 6.529227 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431745 1.385804 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720311 2.392716 1.384522 32 H 5.559454 5.489729 6.288530 7.070889 7.125305 33 H 3.023695 3.474748 3.842857 3.850849 3.438858 34 H 3.200935 3.614594 5.000964 5.882762 5.640113 35 H 2.739616 4.020366 4.968543 5.018160 4.061888 36 H 7.288562 8.333956 9.611410 10.006652 9.159544 37 H 8.325740 9.173670 10.536560 11.145117 10.464832 38 H 10.067705 10.692649 12.078847 12.871383 12.364740 39 H 8.216000 8.306827 9.612530 10.720259 10.656625 40 H 5.950247 6.228667 7.581878 8.567259 8.372361 41 H 2.149567 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409214 3.874869 3.382507 2.167407 1.083671 44 H 2.732428 3.970374 4.894575 4.944686 4.015149 45 H 3.456325 4.470870 5.686735 6.108039 5.410788 46 H 3.350486 3.702996 4.814103 5.530136 5.300846 47 H 4.011210 4.738129 5.668114 6.001977 5.446021 48 H 2.670076 3.182468 3.949124 4.294567 3.925147 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992483 4.162024 0.000000 34 H 4.436632 4.862871 4.853649 0.000000 35 H 2.791642 7.124055 4.752217 3.541856 0.000000 36 H 7.798275 8.806779 8.537944 5.323972 5.198303 37 H 9.082756 8.425485 9.243002 5.705998 6.799968 38 H 11.007769 9.174128 10.884081 7.083633 8.937506 39 H 9.486291 7.381350 9.486303 5.055293 8.092459 40 H 7.157358 6.448703 7.553587 2.814683 5.629187 41 H 3.371397 5.128039 4.042792 3.179074 4.515192 42 H 3.388391 7.834759 4.611983 6.935001 6.025912 43 H 2.133652 7.924424 3.976094 6.558098 4.528849 44 H 2.785116 5.162864 2.717446 3.615224 2.595551 45 H 4.093632 4.587905 3.808335 2.507214 3.089896 46 H 4.294041 7.284408 6.152554 2.665246 3.062198 47 H 4.448212 8.523805 6.768003 3.942087 2.518471 48 H 3.120800 7.771673 5.644191 3.757225 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745748 4.295141 4.958358 2.482344 0.000000 41 H 8.269455 8.879630 10.194094 7.491473 5.571799 42 H 11.069003 12.228258 13.945838 11.707569 9.593786 43 H 9.642456 11.080586 13.085182 11.601525 9.275509 44 H 5.970065 7.005058 8.972222 8.267498 6.075622 45 H 4.825237 5.458153 7.269071 6.604355 4.537457 46 H 5.807192 6.869188 8.447695 6.360244 4.012937 47 H 5.387672 6.975013 8.873086 7.526449 5.129205 48 H 6.709977 8.108905 9.924247 8.078618 5.685052 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531950 0.000000 44 H 4.462862 5.941254 4.488300 0.000000 45 H 4.550873 7.162901 6.057588 1.779487 0.000000 46 H 3.532075 6.495003 6.137251 4.755927 4.368282 47 H 4.903763 6.924686 6.030564 4.929579 4.843689 48 H 3.521090 5.198983 4.637144 4.447556 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244234527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000021 -0.000012 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 -0.000004112 -0.000002139 2 9 -0.000001223 -0.000001921 -0.000000986 3 9 0.000002127 0.000004337 0.000001424 4 8 0.000000437 0.000001644 -0.000000383 5 7 -0.000001548 0.000000463 0.000000727 6 7 -0.000003433 0.000001677 0.000001825 7 7 -0.000004043 0.000003016 0.000001682 8 7 0.000000467 -0.000001335 -0.000000703 9 7 0.000001366 0.000001526 0.000000469 10 6 -0.000004773 0.000003285 0.000003512 11 6 -0.000003226 0.000003120 0.000002692 12 6 -0.000002871 -0.000000405 0.000001078 13 6 0.000000758 0.000000529 -0.000000342 14 6 -0.000000203 -0.000002334 -0.000001129 15 6 0.000003526 -0.000001031 -0.000001457 16 6 0.000001121 -0.000002103 -0.000001649 17 6 0.000000113 -0.000003980 -0.000002287 18 6 0.000000500 -0.000002361 -0.000000790 19 6 0.000001084 0.000001069 0.000000290 20 6 0.000000801 -0.000001559 -0.000000918 21 6 -0.000000199 -0.000002113 -0.000001225 22 6 0.000000375 -0.000001654 -0.000000459 23 6 0.000000622 0.000000328 -0.000000632 24 6 0.000002097 0.000000675 0.000000339 25 6 0.000001021 0.000000398 -0.000000305 26 6 0.000000293 0.000000431 0.000000820 27 6 0.000000966 0.000002497 0.000000577 28 6 0.000001210 0.000002673 0.000001471 29 6 0.000000266 0.000001770 0.000000848 30 6 -0.000000266 0.000000323 -0.000000058 31 6 -0.000000392 -0.000000181 0.000000476 32 1 -0.000004146 0.000004290 0.000003191 33 1 -0.000003675 0.000001001 0.000001744 34 1 0.000000684 0.000000851 0.000000419 35 1 0.000000333 -0.000002713 -0.000001258 36 1 -0.000000162 -0.000004928 -0.000002364 37 1 -0.000000834 -0.000003485 -0.000001458 38 1 -0.000000508 -0.000002064 -0.000000911 39 1 0.000002266 0.000002249 0.000000388 40 1 0.000002050 0.000000794 -0.000000235 41 1 0.000001623 0.000002913 0.000001062 42 1 0.000000679 0.000002341 0.000000896 43 1 -0.000000649 -0.000000593 -0.000000145 44 1 -0.000002264 -0.000001257 0.000000274 45 1 -0.000001964 -0.000000725 0.000000218 46 1 0.000003310 -0.000000315 -0.000001187 47 1 0.000003389 -0.000002327 -0.000002204 48 1 0.000003079 -0.000000701 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000884 RMS 0.000000211 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 18 DE= -7.19D-11 DEPred=-7.98D-11 R= 9.00D-01 Trust test= 9.00D-01 RLast= 1.27D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00271 0.00323 0.00415 0.00701 Eigenvalues --- 0.00990 0.01109 0.01250 0.01392 0.01608 Eigenvalues --- 0.01662 0.01795 0.01869 0.02095 0.02100 Eigenvalues --- 0.02151 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02203 0.02209 0.02216 0.02225 0.02234 Eigenvalues --- 0.02245 0.02264 0.02268 0.02293 0.02360 Eigenvalues --- 0.02434 0.02487 0.02684 0.03327 0.04414 Eigenvalues --- 0.04623 0.04761 0.05048 0.05460 0.05569 Eigenvalues --- 0.05630 0.05672 0.05947 0.06506 0.06953 Eigenvalues --- 0.07241 0.08222 0.08483 0.09515 0.12690 Eigenvalues --- 0.15260 0.15733 0.15848 0.15979 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16022 0.16055 0.16221 0.16541 0.17035 Eigenvalues --- 0.18947 0.19181 0.20688 0.22018 0.22099 Eigenvalues --- 0.22735 0.22939 0.23211 0.23557 0.23995 Eigenvalues --- 0.24505 0.24694 0.24824 0.24974 0.24992 Eigenvalues --- 0.25008 0.25174 0.25415 0.26007 0.26202 Eigenvalues --- 0.28716 0.28968 0.29505 0.30636 0.31804 Eigenvalues --- 0.32189 0.33311 0.34337 0.34583 0.34615 Eigenvalues --- 0.34673 0.34716 0.34987 0.35319 0.35388 Eigenvalues --- 0.35494 0.35495 0.35544 0.35576 0.35602 Eigenvalues --- 0.35660 0.35804 0.35906 0.36230 0.36477 Eigenvalues --- 0.38534 0.39962 0.40500 0.42042 0.42513 Eigenvalues --- 0.43016 0.43486 0.45755 0.45804 0.46666 Eigenvalues --- 0.46843 0.46936 0.47280 0.47658 0.47734 Eigenvalues --- 0.48083 0.48590 0.50005 0.51075 0.52525 Eigenvalues --- 0.53506 0.53711 0.54214 0.56022 0.60049 Eigenvalues --- 0.64952 0.68422 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.21576944D-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= 1.57483099D-03 Quartic linear search produced a step of -0.19571. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 -0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 -0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56917 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 -0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 -0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 -0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 -0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 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-0.00000 0.00000 -0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 -0.00000 0.00000 0.00000 3.13053 D105 -0.02407 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 -0.00000 0.00000 0.00000 3.10447 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 -0.00000 0.00000 0.00000 -0.01032 D124 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.268451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929932 6.648879 2 9 0 -2.037570 10.789934 2.893220 3 9 0 2.327144 9.578274 -0.075640 4 8 0 1.106923 8.410602 4.411574 5 7 0 1.141253 11.148679 5.065997 6 7 0 2.166204 10.869315 5.895495 7 7 0 2.746613 12.497989 4.439400 8 7 0 -0.478318 7.356337 6.487916 9 7 0 3.707266 4.247028 12.059641 10 6 0 3.101864 11.703108 5.483591 11 6 0 1.507997 12.114925 4.202010 12 6 0 -0.087015 10.386186 5.128832 13 6 0 -0.047947 9.169278 4.169093 14 6 0 -1.327988 8.296893 4.356261 15 6 0 -1.292872 7.067518 3.438568 16 6 0 -1.457409 7.850999 5.789335 17 6 0 -2.195849 7.247657 8.025647 18 6 0 -0.874416 7.014069 7.765971 19 6 0 2.936628 4.718685 11.336192 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140604 6.390744 10.075612 22 6 0 0.781075 5.827116 10.943561 23 6 0 1.976454 5.303313 10.438315 24 6 0 2.241956 5.350198 9.066005 25 6 0 1.311248 5.912877 8.205218 26 6 0 0.046137 9.669477 2.732559 27 6 0 1.161516 9.374758 1.949905 28 6 0 1.245202 9.874592 0.659134 29 6 0 0.256643 10.669353 0.100957 30 6 0 -0.860702 10.970358 0.873271 31 6 0 -0.943752 10.468655 2.161021 32 1 0 4.072719 11.744263 5.955797 33 1 0 0.845865 12.498932 3.437797 34 1 0 1.017195 8.018948 5.297470 35 1 0 -2.197834 8.911692 4.109464 36 1 0 -2.752760 7.038220 8.926567 37 1 0 -1.053517 6.817923 10.477056 38 1 0 0.588009 5.797024 12.009904 39 1 0 3.171663 4.944624 8.683175 40 1 0 1.506357 5.947805 7.139666 41 1 0 1.959987 8.766591 2.354916 42 1 0 0.366808 11.039878 -0.911004 43 1 0 -1.666937 11.587378 0.494305 44 1 0 -0.928746 11.038036 4.887285 45 1 0 -0.183394 10.043590 6.160902 46 1 0 -0.398655 6.477201 3.647652 47 1 0 -2.175075 6.444801 3.602907 48 1 0 -1.273737 7.373820 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810724 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670111 4.225453 4.794527 0.000000 5 N 5.451595 3.867114 5.505355 2.815407 0.000000 6 N 5.960515 5.166398 6.111231 3.060942 1.347826 7 N 7.639460 5.310040 5.393169 4.404100 2.188708 8 N 2.556190 5.209865 7.475820 2.817031 4.361963 9 N 9.345986 12.642627 13.326363 9.087907 10.155209 10 C 7.238153 5.827322 6.001679 3.996199 2.079849 11 C 6.595538 4.004944 5.040227 3.731861 1.347073 12 C 4.076939 2.994267 5.793739 2.417205 1.447061 13 C 4.023599 2.865829 4.881198 1.402894 2.477229 14 C 2.840364 2.976448 5.885888 2.438193 3.838432 15 C 3.720606 3.835148 5.635430 2.917127 5.022884 16 C 1.736436 4.166702 7.190567 2.964318 4.260394 17 C 1.717912 6.238155 9.566613 5.032124 5.925686 18 C 2.540383 6.273259 8.849632 4.138597 5.333646 19 C 8.191568 11.527640 12.418413 8.057816 9.158796 20 C 3.985552 7.568805 9.580831 4.825054 6.040921 21 C 4.699343 8.633546 10.922365 6.141456 7.026902 22 C 6.073926 9.868247 11.742415 7.031886 7.936909 23 C 6.757823 10.155976 11.355242 6.836149 7.982961 24 C 6.292909 9.274068 10.072415 5.684900 7.129796 25 C 4.976890 7.950949 9.112617 4.546660 6.107146 26 C 5.236906 2.371301 3.619019 2.351409 2.971910 27 C 6.417843 3.623081 2.345834 2.644313 3.585699 28 C 7.574767 4.074994 1.341005 4.030285 4.588523 29 C 7.794420 3.615893 2.347043 4.940279 5.065956 30 C 6.857564 2.344731 3.605647 4.789936 4.649578 31 C 5.537856 1.354907 4.061304 3.675030 3.639858 32 H 8.034085 6.901142 6.642046 4.721639 3.120891 33 H 6.760381 3.395796 4.802985 4.210801 2.135761 34 H 4.205361 4.773926 5.746110 0.972757 3.140731 35 H 2.828368 2.243374 6.199585 3.356156 4.131412 36 H 2.455134 7.140597 10.644107 6.096372 6.852970 37 H 4.420621 8.617412 11.419623 6.632812 7.269940 38 H 6.775506 10.720855 12.782128 8.051998 8.784312 39 H 7.120267 9.737932 9.944886 5.875604 7.463031 40 H 4.914755 7.351050 8.118783 3.696945 5.610927 41 H 6.586722 4.512665 2.588674 2.254837 3.700626 42 H 8.827153 4.507285 2.583996 5.982532 6.027946 43 H 7.275875 2.555010 4.507107 5.755971 5.383191 44 H 4.111721 2.295068 6.112474 3.357627 2.080642 45 H 3.526767 3.830502 6.738974 2.718771 2.043215 46 H 4.207062 4.674919 5.559635 2.566784 5.119153 47 H 3.479388 4.404854 6.604569 3.910221 5.938445 48 H 4.615493 3.536422 4.889422 3.290640 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436832 6.405715 0.000000 9 N 9.177486 11.272501 7.630926 0.000000 10 C 1.319218 1.359549 5.720209 9.960124 0.000000 11 C 2.202878 1.318052 5.640476 11.335032 2.086254 12 C 2.428617 3.600622 3.343683 10.006095 3.468297 13 C 3.282233 4.354647 2.974713 10.029502 4.250825 14 C 4.603909 5.853076 2.480028 10.054713 5.700593 15 C 5.696960 6.841719 3.169454 10.357578 6.707050 16 C 4.717210 6.410199 1.300509 8.887024 5.976554 17 C 6.056522 8.053265 2.307887 7.753944 7.374202 18 C 5.254234 7.365548 1.381110 6.861773 6.557984 19 C 8.247726 10.398049 6.490365 1.157463 9.113858 20 C 5.636003 7.865984 2.466336 5.387514 6.860068 21 C 6.546171 8.797804 3.730682 4.830941 7.734435 22 C 7.268103 9.521974 4.876203 3.507835 8.350126 23 C 7.187043 9.399121 5.083942 2.596179 8.171487 24 C 6.365416 8.529423 4.251003 3.510837 7.343881 25 C 5.534623 7.720451 2.869712 4.834514 6.643819 26 C 3.992300 4.266891 4.441663 11.393036 4.587080 27 C 4.337140 4.297057 5.230356 11.618141 4.655438 28 C 5.408992 4.840130 6.579273 12.950011 5.483252 29 C 6.104349 5.325970 7.232530 14.005826 6.175490 30 C 5.864734 5.297514 6.688169 13.827667 6.123226 31 C 4.876336 4.788320 5.350250 12.582659 5.378695 32 H 2.098564 2.150842 6.344209 9.674658 1.080385 33 H 3.230979 2.148500 6.123967 12.272642 3.147720 34 H 3.130886 4.877395 2.023060 8.197000 4.237160 35 H 5.105588 6.117021 3.321581 10.946900 6.145489 36 H 6.932596 8.954710 3.349821 7.703170 8.239653 37 H 6.911663 9.119069 4.066200 5.637298 8.128156 38 H 8.099681 10.338038 5.836168 3.483493 9.153909 39 H 6.624505 8.674308 4.894679 3.489131 7.477921 40 H 5.119045 7.192676 2.519459 5.651795 6.197720 41 H 4.123066 4.345939 5.001584 10.847171 4.440227 42 H 7.042396 6.034599 8.308232 15.017959 6.986504 43 H 6.661939 5.989358 7.432220 14.714611 6.902740 44 H 3.259396 3.979990 4.039779 10.911145 4.128404 45 H 2.504570 4.191966 2.723095 9.139610 3.742415 46 H 5.560752 6.838821 2.974277 9.622568 6.552435 47 H 6.609008 7.846261 3.468884 10.533208 7.683283 48 H 6.028151 6.827843 4.174215 11.317456 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528161 0.000000 13 C 3.331498 1.550320 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822717 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956589 2.519847 1.506411 2.483349 17 C 7.213111 4.763306 4.814470 3.913882 4.678580 18 C 6.663065 4.352663 4.273816 3.671170 4.347916 19 C 10.375061 8.932765 8.948898 8.928043 9.261649 20 C 7.379237 5.329549 5.293731 4.938768 5.480225 21 C 8.365605 6.359015 6.528079 6.144450 6.770237 22 C 9.247349 7.439742 7.599391 7.344417 7.884464 23 C 9.247108 7.634403 7.638522 7.541368 7.924479 24 C 8.364130 6.803426 6.618819 6.603726 6.863835 25 C 7.384429 5.606227 5.361144 5.240570 5.552980 26 C 3.205704 2.504701 1.524034 2.531524 3.010246 27 C 3.563782 3.561937 2.535709 3.626290 3.682865 28 C 4.200015 4.691986 3.806510 4.772755 4.695396 29 C 4.524843 5.047555 4.346577 5.123206 5.149161 30 C 4.242791 4.364590 3.842773 4.415540 4.690382 31 C 3.589835 3.090098 2.554056 3.111795 3.649897 32 H 3.129051 4.453272 5.177138 6.603826 7.549699 33 H 1.081621 2.862440 3.524243 4.819372 5.837333 34 H 4.268249 2.617543 1.931585 2.542245 3.114024 35 H 4.899230 2.769260 2.166084 1.093398 2.161027 36 H 8.139313 5.721701 5.872902 4.949942 5.678931 37 H 8.602080 6.501548 6.806647 6.302921 7.046978 38 H 10.085903 8.298506 8.558905 8.276390 8.866773 39 H 8.617530 7.270689 6.970690 7.085672 7.207263 40 H 6.831046 5.126550 4.649522 4.615092 4.773632 41 H 3.850635 3.808926 2.735909 3.877729 3.826519 42 H 5.347986 6.092034 5.429415 6.175790 6.119882 43 H 4.909744 5.041612 4.687472 5.084966 5.407193 44 H 2.750819 1.091679 2.187204 2.820504 4.242214 45 H 3.314889 1.091709 2.179466 2.760032 4.183186 46 H 5.977170 4.191799 2.764448 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787805 4.240593 2.809022 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937288 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724372 1.399728 26 C 3.861527 6.237667 5.764880 10.338654 6.787228 27 C 4.890996 7.260241 6.598825 10.626967 7.436415 28 C 6.141499 8.544421 7.948742 11.976806 8.818223 29 C 6.575617 8.973485 8.566962 12.993201 9.585393 30 C 5.852705 8.172980 7.947435 12.766199 9.097030 31 C 4.503403 6.807086 6.584409 11.502316 7.754231 32 H 6.765171 7.987409 7.079945 8.921777 7.171923 33 H 5.695445 7.607646 7.195567 11.282207 8.062652 34 H 2.528597 4.285031 3.268251 7.144377 3.860615 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738430 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184628 5.877626 4.636229 2.672974 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930735 7.192728 6.354895 9.899631 7.007733 42 H 7.641417 10.040511 9.645603 14.019816 10.659512 43 H 6.483963 8.708273 8.626724 13.635184 9.850062 44 H 3.354159 5.081519 4.947938 9.821594 6.066603 45 H 2.562935 3.917204 3.497393 8.054363 4.422372 46 H 2.755918 4.794825 4.180326 8.563301 5.076338 47 H 2.696832 4.495068 4.398509 9.429352 5.584008 48 H 3.437352 5.711759 5.402548 10.237541 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415493 2.790512 2.408482 1.387004 0.000000 26 C 8.043966 9.095296 9.064666 7.974354 6.757407 27 C 8.753684 9.675554 9.449544 8.246412 7.150943 28 C 10.135469 11.061958 10.819598 9.598913 8.523083 29 C 10.860850 11.886309 11.773406 10.611642 9.455967 30 C 10.304101 11.426246 11.474098 10.408341 9.168039 31 C 8.939529 10.082258 10.184398 9.166578 7.897624 32 H 7.961479 8.409836 8.122384 7.342285 6.833058 33 H 9.074342 10.042600 10.102595 9.204901 8.143772 34 H 5.179014 6.061206 5.892633 4.777459 3.602360 35 H 6.795756 8.068047 8.396394 7.547402 6.171042 36 H 2.926241 4.245353 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401833 38 H 2.150550 1.084098 2.154396 3.406132 3.874549 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874302 3.393736 2.146863 1.083831 41 H 8.346634 9.153970 8.794084 7.535912 6.541452 42 H 11.940588 12.956666 12.818196 11.637411 10.501600 43 H 11.006187 12.180325 12.314507 11.298490 10.026351 44 H 7.009796 8.170413 8.493595 7.737347 6.503346 45 H 5.354444 6.448463 6.740283 6.029085 4.845201 46 H 6.433719 7.419208 7.289187 6.132007 4.900371 47 H 6.785124 7.937604 8.078427 7.110116 5.798160 48 H 7.830429 8.931635 8.923143 7.811605 6.529215 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384522 32 H 5.559440 5.489702 6.288495 7.070857 7.125282 33 H 3.023697 3.474756 3.842864 3.850850 3.438852 34 H 3.200932 3.614588 5.000957 5.882758 5.640112 35 H 2.739618 4.020368 4.968546 5.018163 4.061893 36 H 7.288557 8.333953 9.611407 10.006649 9.159540 37 H 8.325732 9.173662 10.536552 11.145109 10.464826 38 H 10.067702 10.692645 12.078843 12.871379 12.364738 39 H 8.216019 8.306846 9.612547 10.720276 10.656643 40 H 5.950267 6.228687 7.581897 8.567276 8.372378 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732433 3.970376 4.894579 4.944695 4.015161 45 H 3.456324 4.470863 5.686730 6.108040 5.410794 46 H 3.350501 3.703014 4.814122 5.530154 5.300862 47 H 4.011211 4.738133 5.668118 6.001978 5.446022 48 H 2.670075 3.182466 3.949125 4.294572 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418138 0.000000 33 H 2.992476 4.162024 0.000000 34 H 4.436631 4.862880 4.853659 0.000000 35 H 2.791646 7.124061 4.752213 3.541859 0.000000 36 H 7.798269 8.806786 8.537919 5.323976 5.198300 37 H 9.082749 8.425492 9.242980 5.705998 6.799968 38 H 11.007767 9.174152 10.884075 7.083637 8.937507 39 H 9.486309 7.381435 9.486353 5.055313 8.092463 40 H 7.157376 6.448774 7.553632 2.814711 5.629190 41 H 3.371397 5.128013 4.042805 3.179066 4.515194 42 H 3.388391 7.834723 4.611984 6.934996 6.025916 43 H 2.133653 7.924403 3.976084 6.558098 4.528854 44 H 2.785127 5.162860 2.717439 3.615222 2.595560 45 H 4.093639 4.587903 3.808331 2.507210 3.089913 46 H 4.294055 7.284413 6.152570 2.665242 3.062199 47 H 4.448212 8.523809 6.768001 3.942089 2.518465 48 H 3.120806 7.771659 5.644191 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958358 2.482344 0.000000 41 H 8.269453 8.879622 10.194089 7.491492 5.571820 42 H 11.069000 12.228251 13.945834 11.707586 9.593803 43 H 9.642452 11.080582 13.085182 11.601543 9.275526 44 H 5.970038 7.005031 8.972204 8.267514 6.075639 45 H 4.825224 5.458134 7.269058 6.604371 4.537476 46 H 5.807193 6.869184 8.447686 6.360224 4.012916 47 H 5.387692 6.975029 8.873097 7.526437 5.129192 48 H 6.709985 8.108906 9.924243 8.078600 5.685036 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941263 4.488315 0.000000 45 H 4.550861 7.162902 6.057599 1.779487 0.000000 46 H 3.532091 6.495021 6.137266 4.755933 4.368282 47 H 4.903767 6.924687 6.030564 4.929581 4.843698 48 H 3.521084 5.198988 4.637153 4.447562 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241308177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000002 0.000007 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000004405 -0.000002121 2 9 -0.000001045 -0.000001941 -0.000000527 3 9 0.000002041 0.000004335 0.000001445 4 8 0.000000678 0.000001204 0.000000488 5 7 -0.000002539 0.000000916 0.000001298 6 7 -0.000003297 0.000002419 0.000002076 7 7 -0.000004179 0.000003498 0.000003002 8 7 0.000000627 -0.000001151 -0.000000950 9 7 0.000001245 0.000001682 0.000000372 10 6 -0.000003757 0.000002806 0.000002594 11 6 -0.000003346 0.000001869 0.000001937 12 6 -0.000002388 -0.000000519 0.000000586 13 6 0.000000150 0.000000318 -0.000000307 14 6 0.000000717 -0.000001750 -0.000001023 15 6 0.000003108 -0.000001086 -0.000001406 16 6 0.000000997 -0.000002259 -0.000001332 17 6 -0.000000042 -0.000003956 -0.000002022 18 6 0.000000445 -0.000002326 -0.000001109 19 6 0.000000986 0.000001012 0.000000113 20 6 0.000000720 -0.000001502 -0.000000918 21 6 -0.000000147 -0.000002268 -0.000001057 22 6 0.000000367 -0.000001661 -0.000000746 23 6 0.000000859 0.000000228 -0.000000354 24 6 0.000001809 0.000000911 0.000000416 25 6 0.000001330 0.000000283 -0.000000338 26 6 0.000000011 0.000000644 0.000000325 27 6 0.000001093 0.000002284 0.000000614 28 6 0.000001062 0.000002749 0.000001261 29 6 0.000000576 0.000001853 0.000000668 30 6 -0.000000220 0.000000249 0.000000136 31 6 -0.000000492 -0.000000367 0.000000203 32 1 -0.000004144 0.000004310 0.000003276 33 1 -0.000003612 0.000001210 0.000001603 34 1 0.000000694 0.000000818 0.000000303 35 1 0.000000318 -0.000002473 -0.000001375 36 1 -0.000000224 -0.000004928 -0.000002322 37 1 -0.000000927 -0.000003483 -0.000001448 38 1 -0.000000561 -0.000002089 -0.000000924 39 1 0.000002307 0.000002303 0.000000371 40 1 0.000002084 0.000000844 -0.000000284 41 1 0.000001499 0.000003053 0.000000981 42 1 0.000000681 0.000002337 0.000000922 43 1 -0.000000726 -0.000000575 -0.000000088 44 1 -0.000002632 -0.000001195 0.000000105 45 1 -0.000002096 -0.000000844 0.000000245 46 1 0.000003421 -0.000000240 -0.000001184 47 1 0.000003472 -0.000002344 -0.000002200 48 1 0.000003131 -0.000000774 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000126 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 19 DE= -5.05D-11 DEPred=-4.27D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.92D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00045 0.00255 0.00305 0.00363 0.00709 Eigenvalues --- 0.00981 0.01154 0.01216 0.01438 0.01611 Eigenvalues --- 0.01653 0.01798 0.01869 0.02091 0.02100 Eigenvalues --- 0.02151 0.02157 0.02185 0.02188 0.02202 Eigenvalues --- 0.02206 0.02211 0.02221 0.02226 0.02233 Eigenvalues --- 0.02248 0.02265 0.02267 0.02288 0.02362 Eigenvalues --- 0.02452 0.02493 0.02736 0.03269 0.04517 Eigenvalues --- 0.04657 0.04826 0.05216 0.05532 0.05590 Eigenvalues --- 0.05684 0.05769 0.06358 0.06587 0.07035 Eigenvalues --- 0.07543 0.08218 0.08903 0.09559 0.12823 Eigenvalues --- 0.15173 0.15593 0.15933 0.15980 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16025 0.16078 0.16193 0.16552 0.16981 Eigenvalues --- 0.18954 0.20121 0.21197 0.21996 0.22193 Eigenvalues --- 0.22454 0.22932 0.23432 0.23554 0.24033 Eigenvalues --- 0.24531 0.24654 0.24955 0.24974 0.25016 Eigenvalues --- 0.25078 0.25306 0.25796 0.25995 0.27523 Eigenvalues --- 0.28625 0.29034 0.29570 0.30721 0.31447 Eigenvalues --- 0.32594 0.33274 0.34456 0.34577 0.34631 Eigenvalues --- 0.34715 0.34812 0.35036 0.35279 0.35399 Eigenvalues --- 0.35495 0.35503 0.35555 0.35579 0.35610 Eigenvalues --- 0.35691 0.35792 0.35979 0.36193 0.36708 Eigenvalues --- 0.38867 0.39942 0.41027 0.42116 0.42528 Eigenvalues --- 0.43100 0.43619 0.45806 0.45863 0.46671 Eigenvalues --- 0.46907 0.47006 0.47320 0.47683 0.47876 Eigenvalues --- 0.48103 0.48599 0.50214 0.50897 0.52866 Eigenvalues --- 0.53573 0.53709 0.54488 0.56332 0.60595 Eigenvalues --- 0.65017 0.71709 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.16946410D-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: 0.13279 0.86721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 -0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 -0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 -0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 -0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 0.00000 2.63563 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 -0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 -0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 -0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 -0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 -0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 -0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 -0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93630 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 0.00000 0.00000 -0.00000 0.00000 1.92846 A29 1.88724 0.00000 -0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 -0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 -0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A43 2.11193 0.00000 -0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 -0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 -0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A53 2.08062 0.00000 -0.00000 0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.374981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964127 7.929905 6.648872 2 9 0 -2.037570 10.789946 2.893222 3 9 0 2.327137 9.578264 -0.075639 4 8 0 1.106916 8.410599 4.411570 5 7 0 1.141264 11.148670 5.065996 6 7 0 2.166210 10.869306 5.895499 7 7 0 2.746636 12.497963 4.439392 8 7 0 -0.478321 7.356346 6.487919 9 7 0 3.707278 4.247060 12.059646 10 6 0 3.101878 11.703087 5.483590 11 6 0 1.508017 12.114907 4.202003 12 6 0 -0.087010 10.386187 5.128836 13 6 0 -0.047952 9.169280 4.169094 14 6 0 -1.327997 8.296899 4.356264 15 6 0 -1.292887 7.067528 3.438565 16 6 0 -1.457414 7.850999 5.789336 17 6 0 -2.195859 7.247629 8.025638 18 6 0 -0.874421 7.014062 7.765969 19 6 0 2.936637 4.718710 11.336196 20 6 0 0.109127 6.433435 8.698340 21 6 0 -0.140618 6.390722 10.075610 22 6 0 0.781065 5.827101 10.943559 23 6 0 1.976459 5.303329 10.438317 24 6 0 2.241974 5.350237 9.066010 25 6 0 1.311261 5.912908 8.205223 26 6 0 0.046132 9.669480 2.732562 27 6 0 1.161510 9.374755 1.949906 28 6 0 1.245198 9.874589 0.659135 29 6 0 0.256642 10.669354 0.100959 30 6 0 -0.860701 10.970366 0.873274 31 6 0 -0.943753 10.468664 2.161023 32 1 0 4.072733 11.744239 5.955798 33 1 0 0.845889 12.498912 3.437785 34 1 0 1.017190 8.018946 5.297467 35 1 0 -2.197842 8.911701 4.109472 36 1 0 -2.752772 7.038177 8.926554 37 1 0 -1.053543 6.817877 10.477050 38 1 0 0.587990 5.796992 12.009900 39 1 0 3.171692 4.944687 8.683184 40 1 0 1.506379 5.947853 7.139673 41 1 0 1.959977 8.766583 2.354916 42 1 0 0.366808 11.039878 -0.911002 43 1 0 -1.666932 11.587390 0.494308 44 1 0 -0.928737 11.038043 4.887293 45 1 0 -0.183385 10.043590 6.160905 46 1 0 -0.398672 6.477207 3.647642 47 1 0 -2.175091 6.444813 3.602905 48 1 0 -1.273757 7.373835 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810743 0.000000 3 F 8.713989 5.415993 0.000000 4 O 4.670115 4.225455 4.794520 0.000000 5 N 5.451622 3.867120 5.505350 2.815402 0.000000 6 N 5.960537 5.166404 6.111234 3.060946 1.347826 7 N 7.639487 5.310046 5.393155 4.404089 2.188708 8 N 2.556190 5.209868 7.475815 2.817029 4.361954 9 N 9.345987 12.642626 13.326353 9.087905 10.155186 10 C 7.238177 5.827329 6.001677 3.996196 2.079849 11 C 6.595566 4.004949 5.040212 3.731850 1.347073 12 C 4.076964 2.994274 5.793738 2.417204 1.447061 13 C 4.023608 2.865831 4.881196 1.402894 2.477227 14 C 2.840362 2.976453 5.885887 2.438193 3.838433 15 C 3.720592 3.835147 5.635424 2.917127 5.022882 16 C 1.736436 4.166710 7.190564 2.964318 4.260397 17 C 1.717912 6.238170 9.566611 5.032128 5.925706 18 C 2.540383 6.273267 8.849628 4.138599 5.333650 19 C 8.191569 11.527639 12.418404 8.057815 9.158776 20 C 3.985553 7.568810 9.580826 4.825055 6.040916 21 C 4.699343 8.633557 10.922367 6.141465 7.026915 22 C 6.073927 9.868256 11.742414 7.031893 7.936913 23 C 6.757824 10.155977 11.355233 6.836148 7.982945 24 C 6.292911 9.274063 10.072399 5.684891 7.129762 25 C 4.976892 7.950945 9.112602 4.546650 6.107115 26 C 5.236914 2.371301 3.619019 2.351407 2.971907 27 C 6.417846 3.623082 2.345834 2.644308 3.585694 28 C 7.574771 4.074995 1.341005 4.030279 4.588519 29 C 7.794427 3.615893 2.347044 4.940274 5.065954 30 C 6.857575 2.344731 3.605648 4.789934 4.649578 31 C 5.537869 1.354906 4.061305 3.675029 3.639858 32 H 8.034108 6.901148 6.642047 4.721638 3.120891 33 H 6.760409 3.395799 4.802960 4.210784 2.135760 34 H 4.205366 4.773928 5.746104 0.972757 3.140724 35 H 2.828369 2.243380 6.199588 3.356157 4.131415 36 H 2.455134 7.140615 10.644106 6.096377 6.852997 37 H 4.420621 8.617430 11.419632 6.632827 7.269970 38 H 6.775506 10.720867 12.782133 8.052009 8.784326 39 H 7.120268 9.737922 9.944862 5.875588 7.462982 40 H 4.914758 7.351040 8.118760 3.696922 5.610878 41 H 6.586720 4.512666 2.588674 2.254831 3.700619 42 H 8.827160 4.507285 2.583996 5.982528 6.027945 43 H 7.275890 2.555010 4.507107 5.755969 5.383193 44 H 4.111751 2.295078 6.112476 3.357627 2.080643 45 H 3.526797 3.830510 6.738972 2.718770 2.043215 46 H 4.207050 4.674918 5.559624 2.566784 5.119150 47 H 3.479366 4.404855 6.604564 3.910220 5.938444 48 H 4.615480 3.536416 4.889420 3.290642 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405704 0.000000 9 N 9.177459 11.272467 7.630927 0.000000 10 C 1.319218 1.359549 5.720198 9.960089 0.000000 11 C 2.202878 1.318052 5.640466 11.335005 2.086253 12 C 2.428616 3.600622 3.343676 10.006080 3.468297 13 C 3.282237 4.354643 2.974709 10.029497 4.250825 14 C 4.603912 5.853074 2.480029 10.054715 5.700594 15 C 5.696964 6.841712 3.169462 10.357593 6.707049 16 C 4.717213 6.410200 1.300509 8.887025 5.976555 17 C 6.056540 8.053287 2.307886 7.753945 7.374221 18 C 5.254236 7.365551 1.381110 6.861773 6.557984 19 C 8.247701 10.398019 6.490366 1.157463 9.113826 20 C 5.635996 7.865976 2.466337 5.387514 6.860058 21 C 6.546182 8.797817 3.730683 4.830941 7.734446 22 C 7.268106 9.521978 4.876205 3.507835 8.350129 23 C 7.187023 9.399098 5.083942 2.596179 8.171462 24 C 6.365375 8.529377 4.251003 3.510836 7.343833 25 C 5.534586 7.720411 2.869712 4.834514 6.643777 26 C 3.992304 4.266885 4.441661 11.393030 4.587080 27 C 4.337143 4.297044 5.230352 11.618134 4.655436 28 C 5.408996 4.840119 6.579269 12.950003 5.483251 29 C 6.104353 5.325962 7.232527 14.005819 6.175491 30 C 5.864738 5.297511 6.688169 13.827661 6.123229 31 C 4.876340 4.788318 5.350250 12.582654 5.378697 32 H 2.098564 2.150842 6.344198 9.674617 1.080385 33 H 3.230979 2.148501 6.123956 12.272616 3.147720 34 H 3.130885 4.877383 2.023059 8.196998 4.237152 35 H 5.105591 6.117024 3.321580 10.946899 6.145492 36 H 6.932620 8.954740 3.349820 7.703171 8.239679 37 H 6.911693 9.119104 4.066202 5.637298 8.128189 38 H 8.099694 10.338054 5.836170 3.483493 9.153924 39 H 6.624446 8.674239 4.894678 3.489131 7.477851 40 H 5.118988 7.192614 2.519458 5.651795 6.197657 41 H 4.123070 4.345925 5.001577 10.847163 4.440224 42 H 7.042400 6.034592 8.308230 15.017950 6.986506 43 H 6.661944 5.989358 7.432221 14.714606 6.902744 44 H 3.259394 3.979993 4.039774 10.911129 4.128403 45 H 2.504565 4.191966 2.723087 9.139593 3.742411 46 H 5.560756 6.838810 2.974290 9.622587 6.552433 47 H 6.609011 7.846256 3.468894 10.533226 7.683282 48 H 6.028155 6.827835 4.174222 11.317472 6.888942 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758567 2.549909 1.560319 0.000000 15 C 5.822709 3.914671 2.549686 1.534522 0.000000 16 C 5.430868 2.956594 2.519848 1.506411 2.483349 17 C 7.213133 4.763324 4.814476 3.913881 4.678572 18 C 6.663069 4.352667 4.273818 3.671171 4.347919 19 C 10.375038 8.932752 8.948894 8.928046 9.261663 20 C 7.379232 5.329547 5.293731 4.938770 5.480232 21 C 8.365618 6.359024 6.528086 6.144453 6.770240 22 C 9.247353 7.439746 7.599395 7.344420 7.884470 23 C 9.247089 7.634392 7.638519 7.541370 7.924491 24 C 8.364092 6.803404 6.618809 6.603728 6.863852 25 C 7.384395 5.606206 5.361134 5.240571 5.552996 26 C 3.205696 2.504701 1.524033 2.531524 3.010244 27 C 3.563768 3.561936 2.535707 3.626289 3.682861 28 C 4.200002 4.691986 3.806508 4.772755 4.695391 29 C 4.524834 5.047556 4.346576 5.123206 5.149156 30 C 4.242787 4.364593 3.842773 4.415542 4.690379 31 C 3.589832 3.090100 2.554057 3.111798 3.649895 32 H 3.129050 4.453272 5.177139 6.603828 7.549700 33 H 1.081621 2.862440 3.524233 4.819367 5.837320 34 H 4.268237 2.617541 1.931585 2.542247 3.114028 35 H 4.899233 2.769264 2.166086 1.093398 2.161026 36 H 8.139342 5.721723 5.872910 4.949941 5.678921 37 H 8.602113 6.501571 6.806660 6.302925 7.046977 38 H 10.085919 8.298517 8.558913 8.276394 8.866778 39 H 8.617474 7.270656 6.970674 7.085673 7.207284 40 H 6.830993 5.126516 4.649503 4.615092 4.773653 41 H 3.850619 3.808923 2.735907 3.877727 3.826514 42 H 5.347978 6.092036 5.429414 6.175790 6.119877 43 H 4.909744 5.041616 4.687473 5.084969 5.407191 44 H 2.750824 1.091679 2.187205 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760035 4.183190 46 H 5.977160 4.191800 2.764448 2.162653 1.091702 47 H 6.787796 4.714125 3.502572 2.171484 1.092275 48 H 5.787796 4.240593 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861528 6.237672 5.764881 10.338649 6.787228 27 C 4.890994 7.260242 6.598823 10.626960 7.436412 28 C 6.141497 8.544422 7.948741 11.976798 8.818220 29 C 6.575618 8.973489 8.566962 12.993194 9.585391 30 C 5.852708 8.172989 7.947439 12.766195 9.097031 31 C 4.503407 6.807095 6.584413 11.502313 7.754233 32 H 6.765172 7.987426 7.079945 8.921741 7.171913 33 H 5.695445 7.607668 7.195570 11.282184 8.062646 34 H 2.528598 4.285036 3.268254 7.144375 3.860616 35 H 2.120204 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184628 5.877628 4.636229 2.672974 3.405275 40 H 3.772194 4.022552 2.682770 4.600786 2.148847 41 H 4.930730 7.192724 6.354890 9.899623 7.007727 42 H 7.641418 10.040516 9.645604 14.019809 10.659510 43 H 6.483968 8.708285 8.626729 13.635181 9.850065 44 H 3.354166 5.081540 4.947944 9.821580 6.066601 45 H 2.562941 3.917228 3.497398 8.054348 4.422369 46 H 2.755920 4.794818 4.180331 8.563320 5.076349 47 H 2.696831 4.495054 4.398510 9.429369 5.584016 48 H 3.437351 5.711751 5.402550 10.237555 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064662 7.974343 6.757397 27 C 8.753688 9.675556 9.449538 8.246398 7.150930 28 C 10.135473 11.061959 10.819591 9.598899 8.523070 29 C 10.860855 11.886312 11.773401 10.611630 9.455956 30 C 10.304109 11.426251 11.474095 10.408332 9.168031 31 C 8.939537 10.082263 10.184396 9.166569 7.897617 32 H 7.961489 8.409837 8.122355 7.342231 6.833013 33 H 9.074354 10.042605 10.102577 9.204865 8.143740 34 H 5.179023 6.061212 5.892632 4.777449 3.602349 35 H 6.795757 8.068048 8.396393 7.547401 6.171041 36 H 2.926239 4.245352 5.259349 5.274094 4.278190 37 H 1.084919 2.136598 3.387664 3.873684 3.401833 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346635 9.153970 8.794076 7.535896 6.541436 42 H 11.940594 12.956669 12.818191 11.637398 10.501589 43 H 11.006196 12.180331 12.314506 11.298483 10.026345 44 H 7.009804 8.170416 8.493584 7.737326 6.503327 45 H 5.354455 6.448466 6.740271 6.029060 4.845176 46 H 6.433726 7.419220 7.289204 6.132029 4.900392 47 H 6.785124 7.937609 8.078442 7.110139 5.798181 48 H 7.830433 8.931642 8.923156 7.811622 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559442 5.489703 6.288496 7.070860 7.125286 33 H 3.023680 3.474731 3.842839 3.850831 3.438840 34 H 3.200930 3.614583 5.000952 5.882754 5.640110 35 H 2.739622 4.020371 4.968550 5.018168 4.061899 36 H 7.288563 8.333955 9.611409 10.006655 9.159550 37 H 8.325745 9.173672 10.536562 11.145121 10.464840 38 H 10.067710 10.692651 12.078848 12.871386 12.364747 39 H 8.216002 8.306826 9.612526 10.720257 10.656627 40 H 5.950249 6.228665 7.581876 8.567258 8.372364 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732435 3.970378 4.894582 4.944699 4.015167 45 H 3.456324 4.470861 5.686729 6.108040 5.410797 46 H 3.350497 3.703006 4.814113 5.530144 5.300856 47 H 4.011210 4.738129 5.668114 6.001975 5.446021 48 H 2.670072 3.182465 3.949122 4.294566 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418141 0.000000 33 H 2.992465 4.162024 0.000000 34 H 4.436631 4.862874 4.853643 0.000000 35 H 2.791652 7.124064 4.752214 3.541860 0.000000 36 H 7.798281 8.806810 8.537949 5.323982 5.198299 37 H 9.082764 8.425525 9.243012 5.706013 6.799969 38 H 11.007776 9.174166 10.884090 7.083647 8.937508 39 H 9.486294 7.381356 9.486300 5.055297 8.092461 40 H 7.157362 6.448707 7.553582 2.814686 5.629189 41 H 3.371398 5.128013 4.042780 3.179059 4.515195 42 H 3.388391 7.834727 4.611967 6.934992 6.025921 43 H 2.133653 7.924407 3.976078 6.558097 4.528861 44 H 2.785133 5.162859 2.717446 3.615220 2.595566 45 H 4.093642 4.587899 3.808333 2.507207 3.089917 46 H 4.294051 7.284412 6.152552 2.665248 3.062199 47 H 4.448212 8.523809 6.767991 3.942093 2.518465 48 H 3.120801 7.771660 5.644174 3.757216 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269450 8.879629 10.194093 7.491469 5.571794 42 H 11.069006 12.228263 13.945841 11.707567 9.593785 43 H 9.642466 11.080598 13.085192 11.601529 9.275514 44 H 5.970063 7.005053 8.972213 8.267484 6.075610 45 H 4.825252 5.458159 7.269068 6.604335 4.537439 46 H 5.807183 6.869186 8.447695 6.360251 4.012943 47 H 5.387674 6.975021 8.873097 7.526467 5.129223 48 H 6.709975 8.108906 9.924249 8.078621 5.685055 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941268 4.488322 0.000000 45 H 4.550857 7.162903 6.057603 1.779487 0.000000 46 H 3.532083 6.495011 6.137261 4.755936 4.368286 47 H 4.903762 6.924683 6.030564 4.929585 4.843702 48 H 3.521084 5.198982 4.637147 4.447563 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242104405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000006 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000004511 -0.000002071 2 9 -0.000000892 -0.000002020 -0.000000248 3 9 0.000002068 0.000004369 0.000001443 4 8 0.000000838 0.000000822 0.000000991 5 7 -0.000003006 0.000001420 0.000001430 6 7 -0.000002941 0.000002226 0.000001944 7 7 -0.000004376 0.000003622 0.000003516 8 7 0.000000666 -0.000001287 -0.000001048 9 7 0.000001172 0.000001703 0.000000325 10 6 -0.000003367 0.000002902 0.000002443 11 6 -0.000003609 0.000001337 0.000001709 12 6 -0.000002155 -0.000000718 0.000000312 13 6 -0.000000286 0.000000280 -0.000000229 14 6 0.000001409 -0.000001363 -0.000000954 15 6 0.000002845 -0.000001148 -0.000001381 16 6 0.000000727 -0.000002336 -0.000001249 17 6 -0.000000004 -0.000003825 -0.000001844 18 6 0.000000358 -0.000002411 -0.000001112 19 6 0.000001225 0.000000848 0.000000288 20 6 0.000000685 -0.000001422 -0.000000912 21 6 -0.000000115 -0.000002273 -0.000001225 22 6 0.000000166 -0.000001459 -0.000000832 23 6 0.000000897 0.000000206 -0.000000255 24 6 0.000001579 0.000000983 0.000000135 25 6 0.000001333 0.000000263 -0.000000314 26 6 -0.000000271 0.000000823 -0.000000069 27 6 0.000001293 0.000002193 0.000000550 28 6 0.000000857 0.000002819 0.000001212 29 6 0.000000760 0.000001916 0.000000552 30 6 -0.000000148 0.000000144 0.000000224 31 6 -0.000000571 -0.000000486 0.000000080 32 1 -0.000004101 0.000004305 0.000003336 33 1 -0.000003512 0.000001344 0.000001626 34 1 0.000000688 0.000000871 0.000000267 35 1 0.000000332 -0.000002315 -0.000001458 36 1 -0.000000229 -0.000004866 -0.000002303 37 1 -0.000000900 -0.000003421 -0.000001421 38 1 -0.000000528 -0.000002056 -0.000000855 39 1 0.000002356 0.000002206 0.000000374 40 1 0.000002081 0.000000779 -0.000000297 41 1 0.000001415 0.000003184 0.000000931 42 1 0.000000686 0.000002337 0.000000950 43 1 -0.000000782 -0.000000593 -0.000000052 44 1 -0.000002809 -0.000001159 -0.000000045 45 1 -0.000002182 -0.000000845 0.000000305 46 1 0.000003485 -0.000000205 -0.000001174 47 1 0.000003495 -0.000002359 -0.000002222 48 1 0.000003186 -0.000000828 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001171 RMS 0.000000168 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= 2.73D-11 DEPred=-4.37D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 6.08D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00136 0.00267 0.00307 0.00334 0.00715 Eigenvalues --- 0.00962 0.00999 0.01175 0.01288 0.01612 Eigenvalues --- 0.01643 0.01797 0.01870 0.02090 0.02100 Eigenvalues --- 0.02151 0.02159 0.02187 0.02189 0.02200 Eigenvalues --- 0.02204 0.02210 0.02219 0.02222 0.02234 Eigenvalues --- 0.02245 0.02263 0.02266 0.02290 0.02360 Eigenvalues --- 0.02412 0.02489 0.02734 0.03510 0.04565 Eigenvalues --- 0.04684 0.04850 0.05070 0.05394 0.05566 Eigenvalues --- 0.05670 0.05936 0.06506 0.06615 0.06986 Eigenvalues --- 0.07349 0.08219 0.08855 0.09501 0.12689 Eigenvalues --- 0.14221 0.15596 0.15819 0.15982 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16022 0.16027 0.16088 0.16514 0.17007 Eigenvalues --- 0.18757 0.19469 0.20817 0.22007 0.22225 Eigenvalues --- 0.22589 0.22894 0.23249 0.23527 0.24024 Eigenvalues --- 0.24543 0.24733 0.24768 0.24953 0.25014 Eigenvalues --- 0.25115 0.25212 0.25809 0.25954 0.26515 Eigenvalues --- 0.28353 0.28980 0.29578 0.30581 0.30813 Eigenvalues --- 0.33038 0.33695 0.34333 0.34560 0.34624 Eigenvalues --- 0.34715 0.34843 0.34989 0.35376 0.35394 Eigenvalues --- 0.35493 0.35504 0.35541 0.35550 0.35605 Eigenvalues --- 0.35643 0.35824 0.36045 0.36447 0.37293 Eigenvalues --- 0.38818 0.39831 0.41212 0.42043 0.42514 Eigenvalues --- 0.43111 0.43348 0.45799 0.45861 0.46210 Eigenvalues --- 0.46618 0.46791 0.46996 0.47427 0.47747 Eigenvalues --- 0.48095 0.48302 0.49996 0.51087 0.52499 Eigenvalues --- 0.53136 0.53658 0.54075 0.55996 0.60319 Eigenvalues --- 0.65086 0.68815 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.38019173D-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: 0.75844 0.24156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83824 0.00000 -0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 0.00000 -0.00000 2.94858 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 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R50 2.61637 0.00000 -0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56140 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 -0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.935842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929910 6.648869 2 9 0 -2.037570 10.789941 2.893230 3 9 0 2.327127 9.578273 -0.075652 4 8 0 1.106919 8.410598 4.411569 5 7 0 1.141267 11.148665 5.065997 6 7 0 2.166204 10.869301 5.895512 7 7 0 2.746643 12.497961 4.439412 8 7 0 -0.478319 7.356344 6.487916 9 7 0 3.707276 4.247062 12.059649 10 6 0 3.101876 11.703082 5.483611 11 6 0 1.508029 12.114902 4.202008 12 6 0 -0.087010 10.386186 5.128829 13 6 0 -0.047949 9.169278 4.169090 14 6 0 -1.327993 8.296896 4.356260 15 6 0 -1.292880 7.067523 3.438564 16 6 0 -1.457411 7.850999 5.789333 17 6 0 -2.195856 7.247637 8.025637 18 6 0 -0.874419 7.014064 7.765968 19 6 0 2.936635 4.718711 11.336198 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140616 6.390728 10.075609 22 6 0 0.781066 5.827108 10.943559 23 6 0 1.976458 5.303330 10.438318 24 6 0 2.241971 5.350233 9.066011 25 6 0 1.311259 5.912904 8.205223 26 6 0 0.046131 9.669477 2.732557 27 6 0 1.161507 9.374757 1.949897 28 6 0 1.245189 9.874593 0.659127 29 6 0 0.256630 10.669357 0.100956 30 6 0 -0.860711 10.970365 0.873275 31 6 0 -0.943757 10.468661 2.161025 32 1 0 4.072726 11.744234 5.955830 33 1 0 0.845908 12.498906 3.437782 34 1 0 1.017192 8.018947 5.297467 35 1 0 -2.197838 8.911697 4.109465 36 1 0 -2.752768 7.038190 8.926554 37 1 0 -1.053539 6.817887 10.477049 38 1 0 0.587993 5.797002 12.009901 39 1 0 3.171687 4.944679 8.683185 40 1 0 1.506376 5.947846 7.139673 41 1 0 1.959978 8.766587 2.354903 42 1 0 0.366791 11.039884 -0.911004 43 1 0 -1.666944 11.587389 0.494314 44 1 0 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6.238155 9.566615 5.032126 5.925696 18 C 2.540383 6.273255 8.849636 4.138598 5.333644 19 C 8.191569 11.527630 12.418420 8.057815 9.158771 20 C 3.985553 7.568799 9.580836 4.825054 6.040910 21 C 4.699343 8.633544 10.922376 6.141463 7.026906 22 C 6.073927 9.868243 11.742426 7.031892 7.936905 23 C 6.757825 10.155967 11.355248 6.836148 7.982939 24 C 6.292911 9.274056 10.072417 5.684893 7.129760 25 C 4.976891 7.950937 9.112618 4.546651 6.107113 26 C 5.236910 2.371300 3.619019 2.351410 2.971912 27 C 6.417845 3.623081 2.345834 2.644316 3.585699 28 C 7.574768 4.074995 1.341005 4.030288 4.588525 29 C 7.794420 3.615893 2.347044 4.940280 5.065960 30 C 6.857565 2.344732 3.605647 4.789937 4.649583 31 C 5.537858 1.354906 4.061305 3.675030 3.639862 32 H 8.034091 6.901152 6.642083 4.721640 3.120890 33 H 6.760409 3.395813 4.802949 4.210778 2.135760 34 H 4.205364 4.773922 5.746115 0.972757 3.140718 35 H 2.828369 2.243371 6.199583 3.356156 4.131416 36 H 2.455134 7.140598 10.644109 6.096374 6.852986 37 H 4.420621 8.617414 11.419638 6.632824 7.269958 38 H 6.775506 10.720853 12.782143 8.052007 8.784316 39 H 7.120268 9.737916 9.944883 5.875590 7.462982 40 H 4.914756 7.351034 8.118777 3.696926 5.610878 41 H 6.586724 4.512665 2.588674 2.254842 3.700624 42 H 8.827152 4.507286 2.583996 5.982535 6.027951 43 H 7.275876 2.555012 4.507107 5.755971 5.383198 44 H 4.111755 2.295060 6.112464 3.357627 2.080642 45 H 3.526786 3.830491 6.738976 2.718775 2.043214 46 H 4.207050 4.674919 5.559635 2.566786 5.119150 47 H 3.479371 4.404850 6.604564 3.910221 5.938443 48 H 4.615483 3.536420 4.889416 3.290637 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260458 0.000000 8 N 4.436813 6.405699 0.000000 9 N 9.177447 11.272451 7.630927 0.000000 10 C 1.319218 1.359550 5.720189 9.960071 0.000000 11 C 2.202878 1.318052 5.640464 11.334995 2.086253 12 C 2.428616 3.600622 3.343679 10.006084 3.468296 13 C 3.282238 4.354647 2.974711 10.029499 4.250827 14 C 4.603908 5.853078 2.480029 10.054715 5.700593 15 C 5.696962 6.841718 3.169460 10.357590 6.707049 16 C 4.717203 6.410196 1.300509 8.887025 5.976547 17 C 6.056521 8.053273 2.307886 7.753946 7.374202 18 C 5.254221 7.365540 1.381110 6.861773 6.557969 19 C 8.247690 10.398004 6.490366 1.157463 9.113809 20 C 5.635982 7.865964 2.466337 5.387514 6.860042 21 C 6.546163 8.797800 3.730683 4.830941 7.734423 22 C 7.268088 9.521959 4.876204 3.507835 8.350106 23 C 7.187011 9.399083 5.083942 2.596179 8.171444 24 C 6.365369 8.529368 4.251003 3.510836 7.343821 25 C 5.534579 7.720404 2.869712 4.834514 6.643767 26 C 3.992313 4.266900 4.441662 11.393033 4.587093 27 C 4.337159 4.297063 5.230357 11.618144 4.655455 28 C 5.409014 4.840143 6.579274 12.950014 5.483275 29 C 6.104369 5.325989 7.232529 14.005826 6.175516 30 C 5.864749 5.297536 6.688166 13.827663 6.123248 31 C 4.876347 4.788336 5.350247 12.582653 5.378710 32 H 2.098564 2.150842 6.344187 9.674593 1.080385 33 H 3.230979 2.148501 6.123956 12.272609 3.147720 34 H 3.130879 4.877379 2.023059 8.196997 4.237146 35 H 5.105588 6.117029 3.321581 10.946900 6.145492 36 H 6.932598 8.954723 3.349820 7.703172 8.239656 37 H 6.911670 9.119084 4.066201 5.637298 8.128162 38 H 8.099674 10.338033 5.836170 3.483492 9.153897 39 H 6.624444 8.674234 4.894678 3.489131 7.477844 40 H 5.118987 7.192613 2.519457 5.651796 6.197653 41 H 4.123087 4.345938 5.001587 10.847177 4.440242 42 H 7.042418 6.034621 8.308231 15.017960 6.986532 43 H 6.661953 5.989383 7.432217 14.714606 6.902762 44 H 3.259393 3.979990 4.039783 10.911139 4.128401 45 H 2.504563 4.191964 2.723091 9.139603 3.742410 46 H 5.560756 6.838817 2.974285 9.622582 6.552435 47 H 6.609008 7.846261 3.468895 10.533227 7.683283 48 H 6.028153 6.827842 4.174219 11.317467 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758570 2.549909 1.560319 0.000000 15 C 5.822712 3.914670 2.549685 1.534522 0.000000 16 C 5.430866 2.956593 2.519847 1.506410 2.483349 17 C 7.213125 4.763320 4.814475 3.913881 4.678574 18 C 6.663063 4.352668 4.273819 3.671171 4.347918 19 C 10.375029 8.932756 8.948895 8.928046 9.261660 20 C 7.379225 5.329550 5.293732 4.938770 5.480231 21 C 8.365608 6.359025 6.528085 6.144453 6.770239 22 C 9.247343 7.439748 7.599395 7.344420 7.884469 23 C 9.247081 7.634396 7.638521 7.541370 7.924488 24 C 8.364087 6.803409 6.618812 6.603728 6.863849 25 C 7.384391 5.606212 5.361137 5.240571 5.552993 26 C 3.205703 2.504699 1.524033 2.531523 3.010243 27 C 3.563773 3.561936 2.535709 3.626289 3.682862 28 C 4.200009 4.691984 3.806509 4.772754 4.695392 29 C 4.524846 5.047552 4.346576 5.123203 5.149157 30 C 4.242800 4.364586 3.842771 4.415538 4.690379 31 C 3.589844 3.090093 2.554054 3.111793 3.649894 32 H 3.129050 4.453271 5.177142 6.603826 7.549701 33 H 1.081621 2.862439 3.524232 4.819370 5.837322 34 H 4.268232 2.617542 1.931586 2.542247 3.114027 35 H 4.899238 2.769262 2.166085 1.093398 2.161026 36 H 8.139332 5.721718 5.872908 4.949941 5.678923 37 H 8.602101 6.501569 6.806658 6.302924 7.046976 38 H 10.085907 8.298517 8.558912 8.276393 8.866776 39 H 8.617471 7.270664 6.970677 7.085673 7.207280 40 H 6.830993 5.126523 4.649507 4.615091 4.773649 41 H 3.850620 3.808927 2.735910 3.877730 3.826516 42 H 5.347989 6.092031 5.429414 6.175787 6.119878 43 H 4.909758 5.041608 4.687471 5.084964 5.407191 44 H 2.750822 1.091679 2.187205 2.820512 4.242219 45 H 3.314890 1.091709 2.179467 2.760032 4.183187 46 H 5.977163 4.191801 2.764450 2.162653 1.091702 47 H 6.787799 4.714124 3.502572 2.171483 1.092276 48 H 5.787798 4.240590 2.809018 2.172625 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399727 26 C 3.861526 6.237669 5.764881 10.338653 6.787229 27 C 4.890996 7.260244 6.598828 10.626970 7.436419 28 C 6.141498 8.544423 7.948745 11.976809 8.818226 29 C 6.575615 8.973485 8.566962 12.993202 9.585394 30 C 5.852702 8.172980 7.947434 12.766197 9.097028 31 C 4.503400 6.807086 6.584408 11.502312 7.754229 32 H 6.765162 7.987403 7.079926 8.921717 7.171892 33 H 5.695446 7.607665 7.195568 11.282178 8.062643 34 H 2.528597 4.285034 3.268253 7.144375 3.860615 35 H 2.120205 4.255056 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933983 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022551 2.682769 4.600787 2.148846 41 H 4.930736 7.192732 6.354900 9.899637 7.007739 42 H 7.641415 10.040511 9.645604 14.019818 10.659513 43 H 6.483960 8.708273 8.626722 13.635180 9.850060 44 H 3.354172 5.081545 4.947952 9.821590 6.066611 45 H 2.562937 3.917220 3.497399 8.054357 4.422374 46 H 2.755918 4.794817 4.180328 8.563315 5.076344 47 H 2.696834 4.495060 4.398513 9.429370 5.584018 48 H 3.437351 5.711753 5.402549 10.237551 6.526026 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064665 7.974348 6.757400 27 C 8.753693 9.675562 9.449547 8.246409 7.150940 28 C 10.135477 11.061966 10.819601 9.598912 8.523081 29 C 10.860855 11.886314 11.773407 10.611639 9.455963 30 C 10.304104 11.426248 11.474095 10.408335 9.168033 31 C 8.939531 10.082259 10.184394 9.166570 7.897616 32 H 7.961461 8.409807 8.122332 7.342216 6.832999 33 H 9.074349 10.042598 10.102571 9.204861 8.143737 34 H 5.179021 6.061210 5.892632 4.777451 3.602351 35 H 6.795758 8.068048 8.396394 7.547402 6.171041 36 H 2.926239 4.245353 5.259349 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084097 2.154395 3.406131 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153982 8.794090 7.535911 6.541451 42 H 11.940594 12.956672 12.818198 11.637408 10.501597 43 H 11.006188 12.180325 12.314503 11.298483 10.026345 44 H 7.009813 8.170425 8.493594 7.737337 6.503337 45 H 5.354456 6.448470 6.740279 6.029071 4.845187 46 H 6.433722 7.419215 7.289199 6.132023 4.900387 47 H 6.785127 7.937611 8.078443 7.110139 5.798181 48 H 7.830431 8.931639 8.923152 7.811617 6.529225 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489728 6.288528 7.070891 7.125309 33 H 3.023681 3.474725 3.842833 3.850832 3.438849 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739617 4.020368 4.968544 5.018160 4.061890 36 H 7.288560 8.333956 9.611409 10.006649 9.159540 37 H 8.325743 9.173676 10.536564 11.145119 10.464833 38 H 10.067710 10.692657 12.078854 12.871387 12.364742 39 H 8.216008 8.306839 9.612541 10.720268 10.656632 40 H 5.950254 6.228677 7.581888 8.567267 8.372367 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732426 3.970369 4.894569 4.944682 4.015148 45 H 3.456323 4.470865 5.686730 6.108037 5.410788 46 H 3.350501 3.703015 4.814122 5.530153 5.300862 47 H 4.011208 4.738129 5.668112 6.001971 5.446016 48 H 2.670069 3.182460 3.949118 4.294565 3.925149 31 32 33 34 35 31 C 0.000000 32 H 6.418156 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862869 4.853637 0.000000 35 H 2.791643 7.124064 4.752222 3.541860 0.000000 36 H 7.798271 8.806783 8.537945 5.323979 5.198300 37 H 9.082756 8.425492 9.243005 5.706009 6.799969 38 H 11.007770 9.174133 10.884082 7.083644 8.937508 39 H 9.486297 7.381347 9.486297 5.055299 8.092462 40 H 7.157363 6.448702 7.553581 2.814690 5.629189 41 H 3.371398 5.128037 4.042769 3.179071 4.515194 42 H 3.388392 7.834761 4.611968 6.934998 6.025912 43 H 2.133654 7.924429 3.976091 6.558098 4.528851 44 H 2.785117 5.162857 2.717443 3.615223 2.595568 45 H 4.093632 4.587897 3.808332 2.507212 3.089910 46 H 4.294056 7.284415 6.152555 2.665248 3.062199 47 H 4.448208 8.523810 6.767994 3.942094 2.518463 48 H 3.120802 7.771663 5.644176 3.757213 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745746 4.295139 4.958357 2.482345 0.000000 41 H 8.269457 8.879638 10.194104 7.491486 5.571810 42 H 11.069000 12.228260 13.945843 11.707580 9.593795 43 H 9.642452 11.080587 13.085185 11.601532 9.275516 44 H 5.970068 7.005060 8.972221 8.267495 6.075621 45 H 4.825243 5.458157 7.269071 6.604348 4.537451 46 H 5.807183 6.869183 8.447691 6.360244 4.012936 47 H 5.387680 6.975025 8.873101 7.526465 5.129220 48 H 6.709978 8.108905 9.924247 8.078615 5.685049 41 42 43 44 45 41 H 0.000000 42 H 4.286289 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462856 5.941250 4.488303 0.000000 45 H 4.550867 7.162899 6.057591 1.779488 0.000000 46 H 3.532092 6.495020 6.137267 4.755939 4.368287 47 H 4.903764 6.924679 6.030558 4.929587 4.843699 48 H 3.521077 5.198982 4.637150 4.447561 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243554363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1613 1397. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 -0.000004315 -0.000002008 2 9 -0.000001267 -0.000001822 -0.000000674 3 9 0.000002042 0.000004338 0.000001479 4 8 0.000001009 0.000001124 0.000000334 5 7 -0.000003214 0.000001318 0.000001347 6 7 -0.000002775 0.000002071 0.000001569 7 7 -0.000003729 0.000002729 0.000002915 8 7 0.000000754 -0.000001229 -0.000000986 9 7 0.000001173 0.000001684 0.000000377 10 6 -0.000003393 0.000003726 0.000003043 11 6 -0.000004221 0.000001637 0.000002174 12 6 -0.000002023 -0.000000423 0.000000356 13 6 -0.000000538 0.000000015 0.000000196 14 6 0.000001329 -0.000001318 -0.000000973 15 6 0.000002609 -0.000001234 -0.000001403 16 6 0.000000636 -0.000002582 -0.000001175 17 6 -0.000000118 -0.000004053 -0.000001829 18 6 0.000000440 -0.000002139 -0.000001364 19 6 0.000001238 0.000000875 0.000000157 20 6 0.000000537 -0.000001364 -0.000000906 21 6 -0.000000175 -0.000002282 -0.000000869 22 6 -0.000000217 -0.000001306 -0.000000741 23 6 0.000001024 0.000000125 -0.000000140 24 6 0.000001573 0.000001058 -0.000000240 25 6 0.000001764 0.000000094 -0.000000461 26 6 0.000000411 0.000000649 0.000000105 27 6 0.000001107 0.000002092 0.000000887 28 6 0.000000960 0.000002868 0.000001032 29 6 0.000000685 0.000001909 0.000000607 30 6 -0.000000227 0.000000196 0.000000322 31 6 -0.000000463 -0.000000308 -0.000000220 32 1 -0.000004047 0.000004251 0.000003329 33 1 -0.000003534 0.000001458 0.000001662 34 1 0.000000594 0.000000956 0.000000122 35 1 0.000000346 -0.000002524 -0.000001297 36 1 -0.000000292 -0.000004912 -0.000002291 37 1 -0.000000878 -0.000003466 -0.000001369 38 1 -0.000000607 -0.000002052 -0.000000780 39 1 0.000002451 0.000002189 0.000000305 40 1 0.000002144 0.000000763 -0.000000234 41 1 0.000001482 0.000003066 0.000001052 42 1 0.000000687 0.000002324 0.000000958 43 1 -0.000000805 -0.000000585 -0.000000047 44 1 -0.000002695 -0.000001369 0.000000271 45 1 -0.000002221 -0.000000847 0.000000247 46 1 0.000003559 -0.000000201 -0.000001148 47 1 0.000003613 -0.000002294 -0.000002240 48 1 0.000003172 -0.000000889 -0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000108 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 21 DE= 4.55D-12 DEPred=-1.94D-11 R=-2.35D-01 Trust test=-2.35D-01 RLast= 4.10D-05 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00116 0.00291 0.00330 0.00369 0.00671 Eigenvalues --- 0.00991 0.01136 0.01206 0.01305 0.01608 Eigenvalues --- 0.01644 0.01798 0.01869 0.02093 0.02100 Eigenvalues --- 0.02151 0.02159 0.02187 0.02190 0.02198 Eigenvalues --- 0.02205 0.02210 0.02219 0.02225 0.02234 Eigenvalues --- 0.02245 0.02262 0.02268 0.02297 0.02361 Eigenvalues --- 0.02415 0.02486 0.02736 0.03479 0.04560 Eigenvalues --- 0.04618 0.04999 0.05123 0.05420 0.05568 Eigenvalues --- 0.05668 0.05908 0.06486 0.06946 0.07130 Eigenvalues --- 0.07385 0.08197 0.08762 0.09495 0.12682 Eigenvalues --- 0.15206 0.15497 0.15899 0.15981 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16008 0.16025 0.16187 0.16625 0.16980 Eigenvalues --- 0.18849 0.19457 0.20797 0.21924 0.22032 Eigenvalues --- 0.22476 0.22908 0.23329 0.23540 0.23938 Eigenvalues --- 0.24538 0.24766 0.24792 0.24966 0.25022 Eigenvalues --- 0.25101 0.25181 0.25836 0.25991 0.26535 Eigenvalues --- 0.28537 0.29005 0.29574 0.30610 0.31540 Eigenvalues --- 0.32892 0.33695 0.34181 0.34448 0.34590 Eigenvalues --- 0.34635 0.34720 0.34927 0.35203 0.35391 Eigenvalues --- 0.35493 0.35497 0.35519 0.35550 0.35610 Eigenvalues --- 0.35634 0.35872 0.35971 0.36240 0.36618 Eigenvalues --- 0.38611 0.39844 0.40257 0.42012 0.42513 Eigenvalues --- 0.43000 0.43534 0.45154 0.45805 0.46592 Eigenvalues --- 0.46656 0.46963 0.47036 0.47428 0.47705 Eigenvalues --- 0.48033 0.48290 0.50123 0.50793 0.52564 Eigenvalues --- 0.52761 0.53758 0.54173 0.56218 0.60148 Eigenvalues --- 0.65092 0.67807 1.29748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.57935970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16239487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94858 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10447 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.631853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.929852 6.648852 2 9 0 -2.037561 10.789962 2.893244 3 9 0 2.327115 9.578264 -0.075656 4 8 0 1.106910 8.410580 4.411561 5 7 0 1.141286 11.148647 5.065999 6 7 0 2.166228 10.869270 5.895502 7 7 0 2.746672 12.497926 4.439401 8 7 0 -0.478323 7.356354 6.487919 9 7 0 3.707293 4.247129 12.059668 10 6 0 3.101906 11.703041 5.483594 11 6 0 1.508051 12.114882 4.202008 12 6 0 -0.086996 10.386177 5.128837 13 6 0 -0.047952 9.169273 4.169091 14 6 0 -1.328003 8.296903 4.356262 15 6 0 -1.292912 7.067539 3.438553 16 6 0 -1.457420 7.850991 5.789331 17 6 0 -2.195875 7.247581 8.025619 18 6 0 -0.874428 7.014048 7.765962 19 6 0 2.936648 4.718764 11.336213 20 6 0 0.109124 6.433438 8.698338 21 6 0 -0.140638 6.390700 10.075604 22 6 0 0.781049 5.827096 10.943559 23 6 0 1.976466 5.303366 10.438327 24 6 0 2.241998 5.350299 9.066025 25 6 0 1.311280 5.912952 8.205232 26 6 0 0.046128 9.669478 2.732560 27 6 0 1.161498 9.374749 1.949895 28 6 0 1.245182 9.874592 0.659128 29 6 0 0.256630 10.669371 0.100964 30 6 0 -0.860706 10.970386 0.873287 31 6 0 -0.943754 10.468675 2.161034 32 1 0 4.072761 11.744181 5.955803 33 1 0 0.845927 12.498895 3.437790 34 1 0 1.017186 8.018934 5.297461 35 1 0 -2.197843 8.911717 4.109479 36 1 0 -2.752791 7.038108 8.926527 37 1 0 -1.053582 6.817823 10.477037 38 1 0 0.587960 5.796968 12.009897 39 1 0 3.171733 4.944781 8.683206 40 1 0 1.506413 5.947916 7.139685 41 1 0 1.959963 8.766569 2.354896 42 1 0 0.366793 11.039901 -0.910995 43 1 0 -1.666934 11.587420 0.494331 44 1 0 -0.928717 11.038042 4.887299 45 1 0 -0.183373 10.043576 6.160906 46 1 0 -0.398700 6.477209 3.647619 47 1 0 -2.175120 6.444830 3.602894 48 1 0 -1.273787 7.373854 2.390213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810756 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670124 4.225452 4.794528 0.000000 5 N 5.451662 3.867117 5.505353 2.815401 0.000000 6 N 5.960574 5.166401 6.111244 3.060946 1.347826 7 N 7.639529 5.310050 5.393161 4.404088 2.188708 8 N 2.556190 5.209854 7.475819 2.817023 4.361935 9 N 9.345987 12.642601 13.326364 9.087897 10.155135 10 C 7.238215 5.827329 6.001686 3.996193 2.079849 11 C 6.595608 4.004952 5.040209 3.731846 1.347073 12 C 4.077003 2.994266 5.793738 2.417205 1.447061 13 C 4.023625 2.865827 4.881198 1.402894 2.477227 14 C 2.840361 2.976447 5.885887 2.438193 3.838432 15 C 3.720567 3.835140 5.635423 2.917131 5.022882 16 C 1.736437 4.166706 7.190566 2.964318 4.260401 17 C 1.717912 6.238173 9.566618 5.032134 5.925733 18 C 2.540383 6.273260 8.849635 4.138600 5.333649 19 C 8.191569 11.527616 12.418414 8.057807 9.158728 20 C 3.985553 7.568796 9.580834 4.825052 6.040897 21 C 4.699341 8.633546 10.922383 6.141472 7.026915 22 C 6.073925 9.868241 11.742431 7.031897 7.936900 23 C 6.757824 10.155956 11.355243 6.836141 7.982904 24 C 6.292912 9.274039 10.072401 5.684873 7.129700 25 C 4.976892 7.950923 9.112603 4.546631 6.107060 26 C 5.236925 2.371300 3.619019 2.351409 2.971910 27 C 6.417854 3.623081 2.345834 2.644314 3.585697 28 C 7.574776 4.074995 1.341005 4.030286 4.588521 29 C 7.794433 3.615893 2.347044 4.940279 5.065955 30 C 6.857583 2.344731 3.605648 4.789937 4.649578 31 C 5.537879 1.354906 4.061305 3.675030 3.639859 32 H 8.034143 6.901148 6.642060 4.721636 3.120891 33 H 6.760452 3.395804 4.802948 4.210779 2.135760 34 H 4.205376 4.773923 5.746112 0.972757 3.140714 35 H 2.828372 2.243374 6.199587 3.356157 4.131413 36 H 2.455134 7.140621 10.644113 6.096384 6.853032 37 H 4.420618 8.617426 11.419653 6.632843 7.269994 38 H 6.775504 10.720855 12.782153 8.052018 8.784325 39 H 7.120269 9.737893 9.944858 5.875560 7.462899 40 H 4.914760 7.351015 8.118751 3.696888 5.610801 41 H 6.586728 4.512665 2.588674 2.254838 3.700623 42 H 8.827164 4.507285 2.583996 5.982533 6.027945 43 H 7.275897 2.555011 4.507107 5.755971 5.383193 44 H 4.111798 2.295068 6.112472 3.357627 2.080644 45 H 3.526841 3.830499 6.738973 2.718770 2.043214 46 H 4.207027 4.674911 5.559621 2.566787 5.119150 47 H 3.479325 4.404849 6.604564 3.910222 5.938444 48 H 4.615457 3.536409 4.889420 3.290648 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436799 6.405684 0.000000 9 N 9.177395 11.272396 7.630927 0.000000 10 C 1.319218 1.359549 5.720174 9.960013 0.000000 11 C 2.202878 1.318052 5.640448 11.334947 2.086253 12 C 2.428616 3.600623 3.343661 10.006046 3.468297 13 C 3.282237 4.354644 2.974703 10.029485 4.250824 14 C 4.603910 5.853075 2.480031 10.054718 5.700592 15 C 5.696965 6.841713 3.169480 10.357625 6.707049 16 C 4.717214 6.410203 1.300509 8.887025 5.976556 17 C 6.056564 8.053313 2.307886 7.753945 7.374246 18 C 5.254231 7.365547 1.381110 6.861773 6.557979 19 C 8.247642 10.397955 6.490367 1.157463 9.113757 20 C 5.635970 7.865953 2.466337 5.387514 6.860031 21 C 6.546180 8.797815 3.730684 4.830940 7.734443 22 C 7.268089 9.521960 4.876205 3.507834 8.350109 23 C 7.186971 9.399044 5.083943 2.596179 8.171403 24 C 6.365296 8.529298 4.251003 3.510837 7.343744 25 C 5.534516 7.720344 2.869712 4.834514 6.643702 26 C 3.992308 4.266891 4.441657 11.393022 4.587085 27 C 4.337152 4.297051 5.230353 11.618135 4.655443 28 C 5.409004 4.840126 6.579270 12.950006 5.483259 29 C 6.104359 5.325970 7.232526 14.005816 6.175499 30 C 5.864742 5.297520 6.688164 13.827650 6.123235 31 C 4.876343 4.788325 5.350243 12.582640 5.378702 32 H 2.098564 2.150842 6.344174 9.674530 1.080385 33 H 3.230979 2.148501 6.123941 12.272565 3.147720 34 H 3.130873 4.877372 2.023054 8.196989 4.237139 35 H 5.105587 6.117024 3.321578 10.946896 6.145489 36 H 6.932652 8.954776 3.349821 7.703171 8.239713 37 H 6.911719 9.119131 4.066202 5.637297 8.128217 38 H 8.099691 10.338051 5.836170 3.483492 9.153920 39 H 6.624341 8.674131 4.894678 3.489132 7.477731 40 H 5.118893 7.192524 2.519458 5.651795 6.197555 41 H 4.123080 4.345928 5.001582 10.847170 4.440231 42 H 7.042406 6.034600 8.308229 15.017949 6.986514 43 H 6.661945 5.989366 7.432214 14.714591 6.902749 44 H 3.259393 3.979994 4.039761 10.911094 4.128403 45 H 2.504563 4.191966 2.723067 9.139556 3.742410 46 H 5.560759 6.838810 2.974313 9.622630 6.552432 47 H 6.609011 7.846257 3.468914 10.533267 7.683282 48 H 6.028158 6.827838 4.174237 11.317505 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550320 0.000000 14 C 4.758567 2.549909 1.560318 0.000000 15 C 5.822708 3.914671 2.549686 1.534522 0.000000 16 C 5.430872 2.956599 2.519850 1.506411 2.483348 17 C 7.213161 4.763350 4.814487 3.913881 4.678561 18 C 6.663068 4.352669 4.273820 3.671172 4.347926 19 C 10.374985 8.932721 8.948883 8.928049 9.261693 20 C 7.379212 5.329534 5.293726 4.938771 5.480249 21 C 8.365618 6.359026 6.528089 6.144455 6.770250 22 C 9.247339 7.439738 7.599395 7.344422 7.884487 23 C 9.247045 7.634365 7.638510 7.541373 7.924518 24 C 8.364026 6.803361 6.618791 6.603731 6.863887 25 C 7.384338 5.606168 5.361116 5.240573 5.553027 26 C 3.205697 2.504700 1.524033 2.531523 3.010240 27 C 3.563767 3.561937 2.535709 3.626289 3.682859 28 C 4.200000 4.691985 3.806509 4.772754 4.695388 29 C 4.524834 5.047553 4.346576 5.123205 5.149153 30 C 4.242789 4.364588 3.842772 4.415539 4.690374 31 C 3.589836 3.090096 2.554055 3.111794 3.649889 32 H 3.129050 4.453272 5.177139 6.603825 7.549700 33 H 1.081621 2.862440 3.524231 4.819367 5.837317 34 H 4.268226 2.617535 1.931584 2.542251 3.114040 35 H 4.899233 2.769260 2.166084 1.093398 2.161026 36 H 8.139378 5.721754 5.872922 4.949940 5.678906 37 H 8.602138 6.501590 6.806672 6.302926 7.046978 38 H 10.085918 8.298517 8.558917 8.276396 8.866790 39 H 8.617384 7.270601 6.970648 7.085676 7.207326 40 H 6.830916 5.126462 4.649475 4.615095 4.773694 41 H 3.850617 3.808927 2.735909 3.877728 3.826515 42 H 5.347977 6.092032 5.429414 6.175789 6.119874 43 H 4.909746 5.041610 4.687472 5.084966 5.407186 44 H 2.750826 1.091679 2.187206 2.820509 4.242217 45 H 3.314891 1.091709 2.179465 2.760033 4.183190 46 H 5.977157 4.191801 2.764447 2.162653 1.091702 47 H 6.787796 4.714125 3.502572 2.171484 1.092275 48 H 5.787795 4.240592 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026661 2.502290 3.722123 1.400382 22 C 5.972685 4.403887 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937290 3.764351 2.456650 2.420234 25 C 4.154308 3.756811 2.486501 3.724373 1.399728 26 C 3.861528 6.237679 5.764882 10.338642 6.787225 27 C 4.890996 7.260249 6.598828 10.626961 7.436415 28 C 6.141499 8.544428 7.948745 11.976801 8.818223 29 C 6.575618 8.973494 8.566964 12.993192 9.585391 30 C 5.852707 8.172992 7.947437 12.766185 9.097026 31 C 4.503405 6.807100 6.584411 11.502300 7.754226 32 H 6.765171 7.987449 7.079937 8.921661 7.171882 33 H 5.695451 7.607696 7.195570 11.282138 8.062630 34 H 2.528600 4.285043 3.268255 7.144367 3.860613 35 H 2.120205 4.255056 4.326943 9.806607 5.702770 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738425 2.724065 4.589790 2.159493 38 H 6.862801 5.072325 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772195 4.022554 2.682771 4.600787 2.148847 41 H 4.930734 7.192734 6.354898 9.899631 7.007735 42 H 7.641418 10.040520 9.645605 14.019809 10.659511 43 H 6.483966 8.708288 8.626726 13.635167 9.850057 44 H 3.354174 5.081569 4.947947 9.821549 6.066590 45 H 2.562946 3.917258 3.497399 8.054313 4.422353 46 H 2.755920 4.794809 4.180342 8.563361 5.076373 47 H 2.696829 4.495034 4.398515 9.429406 5.584035 48 H 3.437351 5.711741 5.402556 10.237586 6.526044 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043977 9.095302 9.064656 7.974330 6.757383 27 C 8.753699 9.675566 9.449540 8.246392 7.150923 28 C 10.135484 11.061970 10.819595 9.598895 8.523065 29 C 10.860861 11.886316 11.773399 10.611623 9.455948 30 C 10.304108 11.426249 11.474086 10.408319 9.168018 31 C 8.939535 10.082259 10.184384 9.166552 7.897601 32 H 7.961486 8.409814 8.122289 7.342132 6.832930 33 H 9.074356 10.042593 10.102538 9.204807 8.143691 34 H 5.179030 6.061216 5.892625 4.777431 3.602330 35 H 6.795753 8.068044 8.396390 7.547399 6.171039 36 H 2.926236 4.245350 5.259348 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346653 9.153987 8.794084 7.535894 6.541433 42 H 11.940600 12.956674 12.818190 11.637392 10.501583 43 H 11.006192 12.180324 12.314493 11.298467 10.026331 44 H 7.009805 8.170407 8.493558 7.737287 6.503292 45 H 5.354455 6.448456 6.740240 6.029012 4.845132 46 H 6.433745 7.419245 7.289242 6.132074 4.900434 47 H 6.785132 7.937625 8.078475 7.110185 5.798223 48 H 7.830443 8.931659 8.923183 7.811656 6.529260 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559448 5.489713 6.288508 7.070871 7.125294 33 H 3.023678 3.474724 3.842830 3.850824 3.438838 34 H 3.200932 3.614590 5.000959 5.882758 5.640112 35 H 2.739620 4.020370 4.968549 5.018165 4.061895 36 H 7.288572 8.333963 9.611416 10.006660 9.159556 37 H 8.325757 9.173690 10.536579 11.145132 10.464845 38 H 10.067716 10.692666 12.078863 12.871394 12.364747 39 H 8.215982 8.306812 9.612516 10.720244 10.656608 40 H 5.950227 6.228649 7.581863 8.567245 8.372346 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970375 4.894577 4.944691 4.015157 45 H 3.456323 4.470863 5.686729 6.108037 5.410791 46 H 3.350491 3.703002 4.814108 5.530139 5.300849 47 H 4.011207 4.738128 5.668112 6.001972 5.446016 48 H 2.670069 3.182464 3.949120 4.294563 3.925142 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862861 4.853634 0.000000 35 H 2.791648 7.124061 4.752216 3.541861 0.000000 36 H 7.798288 8.806843 8.537985 5.323990 5.198300 37 H 9.082768 8.425554 9.243036 5.706028 6.799965 38 H 11.007774 9.174161 10.884089 7.083655 8.937503 39 H 9.486272 7.381220 9.486222 5.055270 8.092460 40 H 7.157341 6.448597 7.553515 2.814648 5.629189 41 H 3.371397 5.128023 4.042771 3.179068 4.515195 42 H 3.388391 7.834738 4.611959 6.934997 6.025918 43 H 2.133653 7.924414 3.976079 6.558098 4.528857 44 H 2.785126 5.162859 2.717448 3.615216 2.595563 45 H 4.093636 4.587897 3.808334 2.507200 3.089911 46 H 4.294044 7.284413 6.152547 2.665264 3.062199 47 H 4.448207 8.523809 6.767990 3.942103 2.518466 48 H 3.120795 7.771664 5.644170 3.757230 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310826 0.000000 38 H 4.712560 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269460 8.879653 10.194114 7.491459 5.571778 42 H 11.069011 12.228274 13.945850 11.707556 9.593774 43 H 9.642471 11.080598 13.085187 11.601509 9.275497 44 H 5.970099 7.005071 8.972211 8.267432 6.075564 45 H 4.825288 5.458181 7.269067 6.604274 4.537379 46 H 5.807170 6.869195 8.447717 6.360304 4.012995 47 H 5.387648 6.975013 8.873107 7.526523 5.129278 48 H 6.709961 8.108907 9.924262 8.078663 5.685093 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941259 4.488312 0.000000 45 H 4.550862 7.162899 6.057596 1.779488 0.000000 46 H 3.532081 6.495006 6.137255 4.755936 4.368289 47 H 4.903763 6.924681 6.030559 4.929585 4.843702 48 H 3.521085 5.198979 4.637140 4.447559 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2245585111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000030 -0.000017 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2371 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2445 2180. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000004392 -0.000002159 2 9 -0.000001174 -0.000001898 -0.000000557 3 9 0.000002034 0.000004366 0.000001443 4 8 0.000000806 0.000001022 0.000000429 5 7 -0.000003094 0.000001246 0.000001216 6 7 -0.000002767 0.000001984 0.000001749 7 7 -0.000004035 0.000002947 0.000002864 8 7 0.000000684 -0.000001429 -0.000000881 9 7 0.000001186 0.000001674 0.000000343 10 6 -0.000003619 0.000003505 0.000003013 11 6 -0.000003961 0.000001760 0.000002106 12 6 -0.000001996 -0.000000665 0.000000375 13 6 -0.000000319 0.000000284 0.000000111 14 6 0.000001215 -0.000001551 -0.000001012 15 6 0.000002886 -0.000001164 -0.000001380 16 6 0.000000494 -0.000002162 -0.000001310 17 6 0.000000034 -0.000003815 -0.000001837 18 6 0.000000450 -0.000002360 -0.000001184 19 6 0.000001252 0.000000866 0.000000277 20 6 0.000000640 -0.000001446 -0.000000865 21 6 -0.000000110 -0.000002261 -0.000001163 22 6 0.000000064 -0.000001419 -0.000000785 23 6 0.000000884 0.000000199 -0.000000225 24 6 0.000001566 0.000000995 -0.000000031 25 6 0.000001474 0.000000204 -0.000000324 26 6 0.000000224 0.000000613 0.000000136 27 6 0.000001159 0.000002193 0.000000748 28 6 0.000000953 0.000002820 0.000001227 29 6 0.000000673 0.000001842 0.000000564 30 6 -0.000000206 0.000000203 0.000000230 31 6 -0.000000480 -0.000000286 0.000000031 32 1 -0.000004079 0.000004297 0.000003359 33 1 -0.000003503 0.000001372 0.000001682 34 1 0.000000635 0.000000983 0.000000149 35 1 0.000000307 -0.000002477 -0.000001369 36 1 -0.000000221 -0.000004896 -0.000002341 37 1 -0.000000865 -0.000003434 -0.000001397 38 1 -0.000000533 -0.000002052 -0.000000817 39 1 0.000002398 0.000002176 0.000000368 40 1 0.000002083 0.000000762 -0.000000254 41 1 0.000001484 0.000003100 0.000001017 42 1 0.000000687 0.000002327 0.000000952 43 1 -0.000000797 -0.000000588 -0.000000060 44 1 -0.000002620 -0.000001252 0.000000034 45 1 -0.000002258 -0.000000812 0.000000311 46 1 0.000003492 -0.000000213 -0.000001184 47 1 0.000003514 -0.000002325 -0.000002211 48 1 0.000003186 -0.000000843 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000082 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 22 DE= -1.00D-11 DEPred=-1.63D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 1.11D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00150 0.00271 0.00303 0.00407 0.00672 Eigenvalues --- 0.00997 0.01088 0.01205 0.01311 0.01614 Eigenvalues --- 0.01648 0.01799 0.01869 0.02093 0.02100 Eigenvalues --- 0.02151 0.02159 0.02187 0.02190 0.02202 Eigenvalues --- 0.02205 0.02210 0.02220 0.02227 0.02234 Eigenvalues --- 0.02246 0.02264 0.02269 0.02297 0.02364 Eigenvalues --- 0.02407 0.02488 0.02739 0.03462 0.04588 Eigenvalues --- 0.04766 0.05025 0.05221 0.05419 0.05567 Eigenvalues --- 0.05672 0.05926 0.06462 0.06810 0.07054 Eigenvalues --- 0.07386 0.08230 0.08719 0.09502 0.12704 Eigenvalues --- 0.14971 0.15564 0.15902 0.15980 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16012 0.16024 0.16178 0.16634 0.17081 Eigenvalues --- 0.18840 0.19454 0.20874 0.22013 0.22246 Eigenvalues --- 0.22698 0.22908 0.23275 0.23548 0.24025 Eigenvalues --- 0.24535 0.24718 0.24842 0.24960 0.25011 Eigenvalues --- 0.25090 0.25186 0.25596 0.25978 0.26500 Eigenvalues --- 0.28477 0.28987 0.29555 0.30655 0.31679 Eigenvalues --- 0.32213 0.33283 0.34193 0.34542 0.34607 Eigenvalues --- 0.34637 0.34715 0.34959 0.35340 0.35382 Eigenvalues --- 0.35484 0.35494 0.35527 0.35553 0.35599 Eigenvalues --- 0.35632 0.35870 0.35952 0.36133 0.36619 Eigenvalues --- 0.38670 0.39812 0.40016 0.42046 0.42514 Eigenvalues --- 0.43078 0.43471 0.45803 0.45939 0.46647 Eigenvalues --- 0.46782 0.46970 0.47114 0.47494 0.47698 Eigenvalues --- 0.48086 0.48905 0.49721 0.50672 0.52371 Eigenvalues --- 0.52970 0.53695 0.54142 0.56028 0.59934 Eigenvalues --- 0.65032 0.66622 1.29818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.64187503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50236323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12136 0.00000 0.00000 0.00001 0.00001 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10958 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16885 -0.00000 0.00000 0.00002 0.00002 1.16887 D6 -0.95557 0.00000 0.00000 0.00002 0.00002 -0.95555 D7 -3.05166 -0.00000 0.00000 0.00002 0.00002 -3.05164 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00001 0.00001 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D11 3.13684 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0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.360908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964110 7.929948 6.648882 2 9 0 -2.037571 10.789930 2.893221 3 9 0 2.327140 9.578277 -0.075644 4 8 0 1.106925 8.410604 4.411574 5 7 0 1.141254 11.148679 5.065993 6 7 0 2.166198 10.869323 5.895502 7 7 0 2.746614 12.497992 4.439404 8 7 0 -0.478318 7.356335 6.487915 9 7 0 3.707262 4.247017 12.059638 10 6 0 3.101860 11.703115 5.483600 11 6 0 1.508002 12.114923 4.202006 12 6 0 -0.087015 10.386188 5.128828 13 6 0 -0.047946 9.169279 4.169091 14 6 0 -1.327986 8.296891 4.356260 15 6 0 -1.292864 7.067513 3.438571 16 6 0 -1.457407 7.851002 5.789336 17 6 0 -2.195846 7.247673 8.025651 18 6 0 -0.874415 7.014073 7.765972 19 6 0 2.936625 4.718676 11.336190 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140605 6.390740 10.075613 22 6 0 0.781073 5.827109 10.943560 23 6 0 1.976452 5.303307 10.438313 24 6 0 2.241955 5.350196 9.066004 25 6 0 1.311247 5.912878 8.205219 26 6 0 0.046136 9.669476 2.732558 27 6 0 1.161515 9.374758 1.949902 28 6 0 1.245198 9.874592 0.659131 29 6 0 0.256637 10.669352 0.100955 30 6 0 -0.860707 10.970355 0.873270 31 6 0 -0.943755 10.468653 2.161020 32 1 0 4.072712 11.744276 5.955814 33 1 0 0.845874 12.498922 3.437784 34 1 0 1.017194 8.018948 5.297470 35 1 0 -2.197833 8.911687 4.109459 36 1 0 -2.752755 7.038243 8.926573 37 1 0 -1.053519 6.817917 10.477057 38 1 0 0.588007 5.797014 12.009903 39 1 0 3.171662 4.944623 8.683173 40 1 0 1.506357 5.947809 7.139667 41 1 0 1.959987 8.766593 2.354912 42 1 0 0.366800 11.039876 -0.911006 43 1 0 -1.666943 11.587374 0.494305 44 1 0 -0.928744 11.038039 4.887278 45 1 0 -0.183395 10.043594 6.160899 46 1 0 -0.398650 6.477195 3.647662 47 1 0 -2.175069 6.444798 3.602906 48 1 0 -1.273722 7.373813 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810713 0.000000 3 F 8.713987 5.415992 0.000000 4 O 4.670108 4.225452 4.794530 0.000000 5 N 5.451585 3.867114 5.505354 2.815404 0.000000 6 N 5.960501 5.166398 6.111243 3.060948 1.347826 7 N 7.639450 5.310046 5.393177 4.404100 2.188708 8 N 2.556190 5.209863 7.475823 2.817032 4.361967 9 N 9.345987 12.642627 13.326370 9.087909 10.155216 10 C 7.238140 5.827326 6.001694 3.996203 2.079849 11 C 6.595529 4.004949 5.040223 3.731857 1.347073 12 C 4.076929 2.994264 5.793738 2.417205 1.447061 13 C 4.023595 2.865827 4.881198 1.402894 2.477228 14 C 2.840364 2.976447 5.885888 2.438192 3.838432 15 C 3.720612 3.835151 5.635430 2.917125 5.022883 16 C 1.736436 4.166697 7.190568 2.964317 4.260392 17 C 1.717912 6.238146 9.566614 5.032122 5.925678 18 C 2.540383 6.273255 8.849635 4.138597 5.333645 19 C 8.191569 11.527639 12.418420 8.057818 9.158803 20 C 3.985552 7.568803 9.580835 4.825055 6.040923 21 C 4.699343 8.633545 10.922371 6.141459 7.026908 22 C 6.073927 9.868247 11.742421 7.031889 7.936916 23 C 6.757824 10.155975 11.355248 6.836150 7.982966 24 C 6.292910 9.274066 10.072420 5.684901 7.129799 25 C 4.976890 7.950946 9.112622 4.546660 6.107147 26 C 5.236901 2.371300 3.619019 2.351410 2.971910 27 C 6.417841 3.623081 2.345834 2.644316 3.585698 28 C 7.574764 4.074995 1.341005 4.030287 4.588523 29 C 7.794415 3.615893 2.347043 4.940280 5.065956 30 C 6.857556 2.344731 3.605647 4.789937 4.649578 31 C 5.537848 1.354906 4.061304 3.675030 3.639858 32 H 8.034072 6.901145 6.642067 4.721645 3.120891 33 H 6.760374 3.395801 4.802967 4.210791 2.135760 34 H 4.205357 4.773923 5.746113 0.972757 3.140731 35 H 2.828367 2.243371 6.199582 3.356156 4.131416 36 H 2.455134 7.140586 10.644107 6.096369 6.852960 37 H 4.420621 8.617412 11.419629 6.632815 7.269947 38 H 6.775506 10.720856 12.782135 8.052001 8.784320 39 H 7.120267 9.737929 9.944890 5.875604 7.463033 40 H 4.914756 7.351045 8.118786 3.696944 5.610924 41 H 6.586721 4.512665 2.588674 2.254840 3.700625 42 H 8.827147 4.507285 2.583996 5.982534 6.027946 43 H 7.275866 2.555011 4.507107 5.755971 5.383192 44 H 4.111714 2.295064 6.112470 3.357627 2.080643 45 H 3.526756 3.830497 6.738975 2.718771 2.043214 46 H 4.207065 4.674925 5.559645 2.566785 5.119153 47 H 3.479401 4.404852 6.604567 3.910220 5.938444 48 H 4.615500 3.536428 4.889417 3.290632 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436835 6.405718 0.000000 9 N 9.177494 11.272506 7.630926 0.000000 10 C 1.319218 1.359549 5.720212 9.960130 0.000000 11 C 2.202878 1.318052 5.640480 11.335037 2.086254 12 C 2.428617 3.600622 3.343687 10.006102 3.468298 13 C 3.282237 4.354650 2.974715 10.029505 4.250828 14 C 4.603911 5.853079 2.480027 10.054712 5.700596 15 C 5.696962 6.841722 3.169448 10.357570 6.707052 16 C 4.717208 6.410197 1.300509 8.887024 5.976552 17 C 6.056510 8.053256 2.307886 7.753945 7.374190 18 C 5.254230 7.365546 1.381110 6.861773 6.557980 19 C 8.247733 10.398054 6.490366 1.157463 9.113863 20 C 5.636004 7.865985 2.466337 5.387514 6.860067 21 C 6.546173 8.797808 3.730683 4.830941 7.734436 22 C 7.268108 9.521979 4.876204 3.507835 8.350129 23 C 7.187049 9.399125 5.083942 2.596179 8.171491 24 C 6.365421 8.529425 4.251002 3.510837 7.343884 25 C 5.534626 7.720451 2.869711 4.834514 6.643820 26 C 3.992307 4.266898 4.441665 11.393039 4.587088 27 C 4.337150 4.297063 5.230359 11.618146 4.655449 28 C 5.409003 4.840139 6.579275 12.950017 5.483265 29 C 6.104358 5.325979 7.232531 14.005831 6.175502 30 C 5.864740 5.297524 6.688169 13.827670 6.123236 31 C 4.876341 4.788327 5.350250 12.582661 5.378702 32 H 2.098565 2.150842 6.344212 9.674663 1.080385 33 H 3.230979 2.148501 6.123969 12.272646 3.147721 34 H 3.130893 4.877398 2.023060 8.197002 4.237165 35 H 5.105591 6.117027 3.321582 10.946901 6.145493 36 H 6.932580 8.954697 3.349821 7.703172 8.239636 37 H 6.911665 9.119074 4.066202 5.637298 8.128157 38 H 8.099686 10.338044 5.836170 3.483492 9.153913 39 H 6.624511 8.674308 4.894677 3.489131 7.477924 40 H 5.119047 7.192674 2.519456 5.651796 6.197720 41 H 4.123078 4.345944 5.001588 10.847177 4.440239 42 H 7.042405 6.034609 8.308233 15.017963 6.986517 43 H 6.661944 5.989367 7.432219 14.714613 6.902749 44 H 3.259394 3.979990 4.039786 10.911154 4.128402 45 H 2.504566 4.191965 2.723102 9.139619 3.742412 46 H 5.560757 6.838826 2.974268 9.622554 6.552441 47 H 6.609011 7.846264 3.468882 10.533204 7.683287 48 H 6.028150 6.827843 4.174209 11.317445 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758570 2.549908 1.560319 0.000000 15 C 5.822717 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956588 2.519846 1.506410 2.483349 17 C 7.213104 4.763299 4.814467 3.913881 4.678582 18 C 6.663065 4.352664 4.273817 3.671169 4.347914 19 C 10.375067 8.932773 8.948901 8.928043 9.261641 20 C 7.379239 5.329554 5.293733 4.938768 5.480220 21 C 8.365611 6.359021 6.528082 6.144451 6.770232 22 C 9.247355 7.439750 7.599394 7.344418 7.884458 23 C 9.247112 7.634409 7.638525 7.541368 7.924471 24 C 8.364131 6.803431 6.618821 6.603725 6.863827 25 C 7.384429 5.606230 5.361145 5.240568 5.552973 26 C 3.205705 2.504700 1.524033 2.531523 3.010246 27 C 3.563780 3.561937 2.535709 3.626290 3.682865 28 C 4.200013 4.691985 3.806509 4.772755 4.695396 29 C 4.524843 5.047553 4.346576 5.123205 5.149163 30 C 4.242794 4.364588 3.842772 4.415539 4.690384 31 C 3.589838 3.090095 2.554055 3.111794 3.649899 32 H 3.129051 4.453273 5.177143 6.603830 7.549704 33 H 1.081621 2.862440 3.524238 4.819371 5.837329 34 H 4.268249 2.617546 1.931586 2.542243 3.114017 35 H 4.899235 2.769264 2.166085 1.093398 2.161027 36 H 8.139304 5.721692 5.872898 4.949941 5.678935 37 H 8.602088 6.501556 6.806651 6.302923 7.046975 38 H 10.085912 8.298515 8.558909 8.276392 8.866768 39 H 8.617530 7.270693 6.970691 7.085669 7.207254 40 H 6.831043 5.126550 4.649521 4.615088 4.773624 41 H 3.850631 3.808927 2.735909 3.877730 3.826517 42 H 5.347986 6.092032 5.429414 6.175789 6.119884 43 H 4.909748 5.041609 4.687471 5.084965 5.407197 44 H 2.750820 1.091679 2.187204 2.820508 4.242217 45 H 3.314889 1.091709 2.179466 2.760033 4.183187 46 H 5.977172 4.191800 2.764452 2.162653 1.091702 47 H 6.787801 4.714124 3.502572 2.171483 1.092275 48 H 5.787802 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399727 26 C 3.861526 6.237663 5.764880 10.338657 6.787230 27 C 4.890996 7.260240 6.598827 10.626972 7.436419 28 C 6.141498 8.544420 7.948744 11.976811 8.818226 29 C 6.575615 8.973481 8.566961 12.993205 9.585394 30 C 5.852702 8.172974 7.947433 12.766202 9.097030 31 C 4.503400 6.807080 6.584407 11.502318 7.754231 32 H 6.765169 7.987395 7.079940 8.921782 7.171922 33 H 5.695442 7.607641 7.195566 11.282211 8.062653 34 H 2.528594 4.285028 3.268251 7.144379 3.860616 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724066 4.589790 2.159492 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772192 4.022551 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354899 9.899637 7.007738 42 H 7.641416 10.040508 9.645603 14.019821 10.659514 43 H 6.483960 8.708267 8.626721 13.635187 9.850061 44 H 3.354161 5.081516 4.947942 9.821603 6.066609 45 H 2.562933 3.917197 3.497394 8.054372 4.422378 46 H 2.755916 4.794823 4.180319 8.563288 5.076328 47 H 2.696836 4.495077 4.398511 9.429348 5.584008 48 H 3.437352 5.711762 5.402545 10.237530 6.526015 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095300 9.064669 7.974355 6.757407 27 C 8.753689 9.675559 9.449548 8.246415 7.150946 28 C 10.135473 11.061963 10.819602 9.598917 8.523086 29 C 10.860853 11.886313 11.773410 10.611645 9.455968 30 C 10.304103 11.426249 11.474099 10.408342 9.168039 31 C 8.939530 10.082260 10.184399 9.166578 7.897623 32 H 7.961478 8.409837 8.122388 7.342289 6.833060 33 H 9.074349 10.042607 10.102598 9.204900 8.143770 34 H 5.179017 6.061208 5.892635 4.777460 3.602360 35 H 6.795759 8.068050 8.396395 7.547402 6.171041 36 H 2.926239 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346640 9.153976 8.794089 7.535916 6.541456 42 H 11.940591 12.956670 12.818200 11.637413 10.501602 43 H 11.006188 12.180327 12.314509 11.298491 10.026351 44 H 7.009805 8.170423 8.493604 7.737353 6.503350 45 H 5.354452 6.448472 6.740292 6.029091 4.845205 46 H 6.433709 7.419197 7.289174 6.131994 4.900360 47 H 6.785123 7.937602 8.078424 7.110113 5.798157 48 H 7.830424 8.931628 8.923134 7.811594 6.529205 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559451 5.489719 6.288513 7.070874 7.125295 33 H 3.023689 3.474741 3.842848 3.850838 3.438847 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968543 5.018159 4.061889 36 H 7.288553 8.333952 9.611405 10.006644 9.159533 37 H 8.325736 9.173668 10.536557 11.145113 10.464828 38 H 10.067707 10.692651 12.078848 12.871384 12.364741 39 H 8.216019 8.306849 9.612550 10.720278 10.656643 40 H 5.950265 6.228688 7.581898 8.567276 8.372377 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015155 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350508 3.703023 4.814132 5.530163 5.300871 47 H 4.011209 4.738131 5.668115 6.001975 5.446019 48 H 2.670072 3.182460 3.949121 4.294572 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862887 4.853654 0.000000 35 H 2.791643 7.124066 4.752217 3.541858 0.000000 36 H 7.798262 8.806767 8.537913 5.323973 5.198299 37 H 9.082752 8.425490 9.242990 5.706001 6.799972 38 H 11.007769 9.174153 10.884084 7.083640 8.937511 39 H 9.486308 7.381440 9.486350 5.055313 8.092461 40 H 7.157374 6.448776 7.553625 2.814709 5.629188 41 H 3.371398 5.128030 4.042789 3.179069 4.515192 42 H 3.388392 7.834741 4.611974 6.934998 6.025911 43 H 2.133653 7.924414 3.976083 6.558098 4.528850 44 H 2.785123 5.162858 2.717441 3.615224 2.595566 45 H 4.093636 4.587899 3.808331 2.507213 3.089916 46 H 4.294063 7.284420 6.152567 2.665236 3.062199 47 H 4.448210 8.523814 6.767997 3.942086 2.518462 48 H 3.120809 7.771661 5.644184 3.757201 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745747 4.295139 4.958357 2.482345 0.000000 41 H 8.269454 8.879628 10.194096 7.491496 5.571822 42 H 11.068995 12.228255 13.945839 11.707589 9.593804 43 H 9.642444 11.080583 13.085185 11.601543 9.275524 44 H 5.970032 7.005042 8.972216 8.267519 6.075641 45 H 4.825215 5.458143 7.269068 6.604376 4.537477 46 H 5.807192 6.869175 8.447674 6.360210 4.012904 47 H 5.387702 6.975030 8.873095 7.526432 5.129189 48 H 6.709990 8.108903 9.924237 8.078587 5.685024 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941257 4.488309 0.000000 45 H 4.550863 7.162900 6.057595 1.779488 0.000000 46 H 3.532098 6.495031 6.137276 4.755937 4.368283 47 H 4.903765 6.924684 6.030562 4.929584 4.843700 48 H 3.521074 5.198988 4.637159 4.447564 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241267812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000049 0.000027 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2562 467. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 -0.000004331 -0.000002081 2 9 -0.000001186 -0.000001885 -0.000000618 3 9 0.000002065 0.000004332 0.000001460 4 8 0.000000925 0.000001237 0.000000301 5 7 -0.000002941 0.000001301 0.000001420 6 7 -0.000003000 0.000001943 0.000001950 7 7 -0.000003962 0.000003212 0.000002953 8 7 0.000000786 -0.000001177 -0.000000914 9 7 0.000001252 0.000001665 0.000000412 10 6 -0.000003769 0.000003411 0.000002648 11 6 -0.000003697 0.000001566 0.000001945 12 6 -0.000002011 -0.000000424 0.000000397 13 6 -0.000000288 0.000000003 -0.000000031 14 6 0.000001014 -0.000001432 -0.000001027 15 6 0.000002741 -0.000001166 -0.000001428 16 6 0.000000645 -0.000002444 -0.000001313 17 6 -0.000000068 -0.000004076 -0.000001969 18 6 0.000000425 -0.000002206 -0.000001134 19 6 0.000001168 0.000000911 0.000000184 20 6 0.000000583 -0.000001423 -0.000000873 21 6 -0.000000166 -0.000002219 -0.000000987 22 6 -0.000000081 -0.000001414 -0.000000681 23 6 0.000000955 0.000000158 -0.000000231 24 6 0.000001732 0.000000967 -0.000000084 25 6 0.000001532 0.000000165 -0.000000431 26 6 0.000000282 0.000000658 0.000000211 27 6 0.000001051 0.000002197 0.000000834 28 6 0.000001005 0.000002857 0.000001100 29 6 0.000000632 0.000001834 0.000000656 30 6 -0.000000257 0.000000221 0.000000278 31 6 -0.000000451 -0.000000292 -0.000000098 32 1 -0.000004120 0.000004246 0.000003318 33 1 -0.000003545 0.000001388 0.000001695 34 1 0.000000664 0.000000867 0.000000271 35 1 0.000000361 -0.000002508 -0.000001312 36 1 -0.000000257 -0.000004912 -0.000002327 37 1 -0.000000875 -0.000003481 -0.000001406 38 1 -0.000000574 -0.000002067 -0.000000810 39 1 0.000002414 0.000002223 0.000000339 40 1 0.000002129 0.000000795 -0.000000265 41 1 0.000001505 0.000003042 0.000001019 42 1 0.000000689 0.000002336 0.000000934 43 1 -0.000000759 -0.000000582 -0.000000058 44 1 -0.000002698 -0.000001281 0.000000205 45 1 -0.000002192 -0.000000866 0.000000281 46 1 0.000003543 -0.000000236 -0.000001144 47 1 0.000003596 -0.000002286 -0.000002219 48 1 0.000003147 -0.000000830 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000059 Search for a local minimum. Step number 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 23 DE= -1.50D-11 DEPred=-3.36D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 1.76D-04 DXMaxT set to 6.31D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00118 0.00284 0.00307 0.00359 0.00687 Eigenvalues --- 0.00990 0.01101 0.01217 0.01337 0.01615 Eigenvalues --- 0.01644 0.01799 0.01869 0.02090 0.02101 Eigenvalues --- 0.02151 0.02159 0.02187 0.02190 0.02204 Eigenvalues --- 0.02205 0.02210 0.02220 0.02227 0.02234 Eigenvalues --- 0.02247 0.02264 0.02269 0.02295 0.02366 Eigenvalues --- 0.02422 0.02486 0.02770 0.03454 0.04572 Eigenvalues --- 0.04721 0.05022 0.05265 0.05425 0.05573 Eigenvalues --- 0.05673 0.05939 0.06496 0.06955 0.07300 Eigenvalues --- 0.07423 0.08221 0.08670 0.09496 0.12716 Eigenvalues --- 0.15223 0.15556 0.15916 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16019 0.16023 0.16211 0.16722 0.17060 Eigenvalues --- 0.18831 0.19701 0.21006 0.22008 0.22217 Eigenvalues --- 0.22564 0.22923 0.23360 0.23572 0.24033 Eigenvalues --- 0.24521 0.24691 0.24856 0.24968 0.25014 Eigenvalues --- 0.25132 0.25184 0.25808 0.25988 0.26794 Eigenvalues --- 0.28500 0.28982 0.29559 0.30688 0.31889 Eigenvalues --- 0.32994 0.33332 0.34365 0.34554 0.34634 Eigenvalues --- 0.34658 0.34740 0.34975 0.35383 0.35437 Eigenvalues --- 0.35488 0.35497 0.35525 0.35556 0.35609 Eigenvalues --- 0.35624 0.35929 0.36003 0.36148 0.36527 Eigenvalues --- 0.38809 0.39749 0.40074 0.42084 0.42525 Eigenvalues --- 0.43077 0.43555 0.45805 0.45955 0.46636 Eigenvalues --- 0.46875 0.46977 0.47167 0.47536 0.47726 Eigenvalues --- 0.48103 0.49004 0.49823 0.50828 0.52611 Eigenvalues --- 0.52962 0.53755 0.54189 0.56164 0.59989 Eigenvalues --- 0.65055 0.67894 1.29884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.53686232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50490 0.49510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.534512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964127 7.929902 6.648868 2 9 0 -2.037567 10.789945 2.893229 3 9 0 2.327129 9.578270 -0.075649 4 8 0 1.106917 8.410593 4.411568 5 7 0 1.141268 11.148664 5.065997 6 7 0 2.166210 10.869298 5.895506 7 7 0 2.746644 12.497958 4.439406 8 7 0 -0.478321 7.356345 6.487917 9 7 0 3.707280 4.247071 12.059650 10 6 0 3.101881 11.703079 5.483603 11 6 0 1.508028 12.114901 4.202007 12 6 0 -0.087008 10.386184 5.128831 13 6 0 -0.047950 9.169276 4.169091 14 6 0 -1.327995 8.296898 4.356261 15 6 0 -1.292889 7.067526 3.438563 16 6 0 -1.457414 7.850997 5.789334 17 6 0 -2.195860 7.247629 8.025636 18 6 0 -0.874421 7.014062 7.765968 19 6 0 2.936638 4.718718 11.336199 20 6 0 0.109127 6.433437 8.698339 21 6 0 -0.140620 6.390721 10.075608 22 6 0 0.781063 5.827103 10.943559 23 6 0 1.976460 5.303335 10.438319 24 6 0 2.241976 5.350245 9.066012 25 6 0 1.311263 5.912914 8.205224 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161507 9.374754 1.949899 28 6 0 1.245191 9.874591 0.659129 29 6 0 0.256635 10.669359 0.100958 30 6 0 -0.860706 10.970369 0.873277 31 6 0 -0.943755 10.468663 2.161025 32 1 0 4.072733 11.744230 5.955817 33 1 0 0.845904 12.498907 3.437785 34 1 0 1.017189 8.018943 5.297467 35 1 0 -2.197839 8.911702 4.109469 36 1 0 -2.752772 7.038178 8.926552 37 1 0 -1.053548 6.817872 10.477048 38 1 0 0.587987 5.796992 12.009900 39 1 0 3.171696 4.944699 8.683187 40 1 0 1.506383 5.947861 7.139674 41 1 0 1.959976 8.766582 2.354905 42 1 0 0.366798 11.039887 -0.911002 43 1 0 -1.666938 11.587394 0.494315 44 1 0 -0.928731 11.038043 4.887283 45 1 0 -0.183389 10.043588 6.160901 46 1 0 -0.398676 6.477202 3.647642 47 1 0 -2.175096 6.444815 3.602901 48 1 0 -1.273755 7.373833 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810736 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670115 4.225452 4.794529 0.000000 5 N 5.451622 3.867117 5.505355 2.815402 0.000000 6 N 5.960533 5.166401 6.111247 3.060948 1.347826 7 N 7.639487 5.310052 5.393171 4.404092 2.188708 8 N 2.556190 5.209860 7.475821 2.817027 4.361950 9 N 9.345987 12.642616 13.326364 9.087902 10.155175 10 C 7.238174 5.827330 6.001695 3.996199 2.079849 11 C 6.595568 4.004954 5.040215 3.731850 1.347073 12 C 4.076965 2.994265 5.793738 2.417205 1.447061 13 C 4.023610 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438192 3.838432 15 C 3.720590 3.835145 5.635428 2.917128 5.022882 16 C 1.736436 4.166703 7.190567 2.964317 4.260395 17 C 1.717912 6.238162 9.566616 5.032128 5.925704 18 C 2.540383 6.273259 8.849635 4.138598 5.333646 19 C 8.191569 11.527630 12.418415 8.057812 9.158766 20 C 3.985553 7.568801 9.580834 4.825053 6.040910 21 C 4.699342 8.633548 10.922375 6.141465 7.026910 22 C 6.073926 9.868246 11.742424 7.031892 7.936907 23 C 6.757824 10.155967 11.355243 6.836145 7.982935 24 C 6.292911 9.274054 10.072409 5.684887 7.129750 25 C 4.976891 7.950936 9.112611 4.546645 6.107104 26 C 5.236913 2.371300 3.619019 2.351410 2.971912 27 C 6.417848 3.623081 2.345834 2.644315 3.585699 28 C 7.574771 4.074994 1.341005 4.030286 4.588523 29 C 7.794425 3.615893 2.347044 4.940280 5.065957 30 C 6.857571 2.344731 3.605647 4.789937 4.649580 31 C 5.537865 1.354906 4.061304 3.675030 3.639861 32 H 8.034103 6.901150 6.642070 4.721642 3.120891 33 H 6.760414 3.395807 4.802954 4.210783 2.135760 34 H 4.205365 4.773923 5.746113 0.972757 3.140721 35 H 2.828370 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140606 10.644110 6.096376 6.852994 37 H 4.420620 8.617422 11.419640 6.632828 7.269969 38 H 6.775505 10.720858 12.782142 8.052009 8.784321 39 H 7.120268 9.737912 9.944872 5.875582 7.462967 40 H 4.914757 7.351031 8.118767 3.696916 5.610864 41 H 6.586725 4.512665 2.588674 2.254839 3.700624 42 H 8.827157 4.507285 2.583996 5.982534 6.027948 43 H 7.275883 2.555011 4.507107 5.755971 5.383195 44 H 4.111758 2.295065 6.112468 3.357627 2.080643 45 H 3.526795 3.830496 6.738975 2.718773 2.043214 46 H 4.207046 4.674917 5.559634 2.566786 5.119152 47 H 3.479363 4.404850 6.604567 3.910221 5.938444 48 H 4.615479 3.536418 4.889420 3.290640 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436815 6.405699 0.000000 9 N 9.177443 11.272448 7.630927 0.000000 10 C 1.319218 1.359549 5.720191 9.960068 0.000000 11 C 2.202878 1.318052 5.640463 11.334991 2.086254 12 C 2.428617 3.600622 3.343675 10.006077 3.468298 13 C 3.282238 4.354646 2.974710 10.029496 4.250827 14 C 4.603910 5.853076 2.480029 10.054715 5.700594 15 C 5.696964 6.841717 3.169464 10.357596 6.707051 16 C 4.717208 6.410199 1.300509 8.887025 5.976552 17 C 6.056533 8.053282 2.307886 7.753946 7.374213 18 C 5.254227 7.365544 1.381110 6.861773 6.557976 19 C 8.247686 10.398001 6.490366 1.157463 9.113807 20 C 5.635984 7.865966 2.466337 5.387515 6.860045 21 C 6.546172 8.797808 3.730683 4.830941 7.734434 22 C 7.268094 9.521965 4.876204 3.507835 8.350114 23 C 7.187008 9.399081 5.083942 2.596179 8.171444 24 C 6.365359 8.529359 4.251003 3.510837 7.343812 25 C 5.534571 7.720395 2.869712 4.834515 6.643759 26 C 3.992311 4.266896 4.441661 11.393030 4.587090 27 C 4.337154 4.297058 5.230356 11.618139 4.655450 28 C 5.409007 4.840135 6.579273 12.950009 5.483267 29 C 6.104362 5.325978 7.232529 14.005822 6.175506 30 C 5.864744 5.297526 6.688167 13.827660 6.123240 31 C 4.876344 4.788330 5.350247 12.582651 5.378706 32 H 2.098565 2.150842 6.344190 9.674592 1.080385 33 H 3.230979 2.148501 6.123955 12.272605 3.147721 34 H 3.130882 4.877382 2.023057 8.196996 4.237150 35 H 5.105588 6.117025 3.321580 10.946899 6.145491 36 H 6.932611 8.954733 3.349821 7.703172 8.239670 37 H 6.911686 9.119098 4.066202 5.637298 8.128180 38 H 8.099684 10.338043 5.836170 3.483493 9.153910 39 H 6.624427 8.674218 4.894677 3.489131 7.477827 40 H 5.118971 7.192598 2.519457 5.651796 6.197638 41 H 4.123082 4.345936 5.001585 10.847171 4.440238 42 H 7.042410 6.034608 8.308232 15.017955 6.986521 43 H 6.661948 5.989372 7.432218 14.714603 6.902754 44 H 3.259394 3.979991 4.039777 10.911129 4.128402 45 H 2.504565 4.191965 2.723086 9.139593 3.742411 46 H 5.560758 6.838817 2.974289 9.622590 6.552437 47 H 6.609010 7.846260 3.468898 10.533234 7.683285 48 H 6.028155 6.827842 4.174223 11.317473 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331494 1.550320 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956593 2.519848 1.506411 2.483348 17 C 7.213131 4.763325 4.814477 3.913881 4.678572 18 C 6.663065 4.352667 4.273819 3.671171 4.347919 19 C 10.375025 8.932750 8.948893 8.928046 9.261666 20 C 7.379225 5.329546 5.293730 4.938770 5.480233 21 C 8.365613 6.359025 6.528086 6.144453 6.770241 22 C 9.247346 7.439746 7.599395 7.344420 7.884471 23 C 9.247077 7.634390 7.638518 7.541370 7.924493 24 C 8.364078 6.803399 6.618807 6.603727 6.863855 25 C 7.384383 5.606201 5.361131 5.240570 5.552998 26 C 3.205702 2.504700 1.524033 2.531523 3.010243 27 C 3.563773 3.561937 2.535709 3.626290 3.682863 28 C 4.200007 4.691984 3.806509 4.772755 4.695393 29 C 4.524840 5.047553 4.346576 5.123205 5.149159 30 C 4.242794 4.364588 3.842772 4.415540 4.690379 31 C 3.589839 3.090096 2.554055 3.111794 3.649894 32 H 3.129051 4.453272 5.177142 6.603828 7.549703 33 H 1.081621 2.862440 3.524234 4.819369 5.837323 34 H 4.268234 2.617540 1.931585 2.542246 3.114029 35 H 4.899234 2.769260 2.166084 1.093398 2.161026 36 H 8.139340 5.721724 5.872910 4.949941 5.678921 37 H 8.602111 6.501574 6.806662 6.302925 7.046976 38 H 10.085913 8.298518 8.558914 8.276394 8.866778 39 H 8.617457 7.270650 6.970670 7.085672 7.207288 40 H 6.830979 5.126509 4.649499 4.615091 4.773657 41 H 3.850622 3.808926 2.735909 3.877729 3.826517 42 H 5.347983 6.092032 5.429414 6.175789 6.119880 43 H 4.909751 5.041610 4.687472 5.084966 5.407191 44 H 2.750822 1.091679 2.187204 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760031 4.183187 46 H 5.977164 4.191801 2.764449 2.162653 1.091702 47 H 6.787798 4.714124 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237672 5.764881 10.338650 6.787228 27 C 4.890996 7.260245 6.598828 10.626965 7.436417 28 C 6.141499 8.544425 7.948744 11.976804 8.818224 29 C 6.575618 8.973489 8.566963 12.993198 9.585393 30 C 5.852705 8.172985 7.947436 12.766194 9.097029 31 C 4.503403 6.807091 6.584410 11.502310 7.754230 32 H 6.765168 7.987416 7.079934 8.921717 7.171897 33 H 5.695447 7.607669 7.195569 11.282174 8.062642 34 H 2.528596 4.285034 3.268252 7.144373 3.860614 35 H 2.120205 4.255057 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354898 9.899632 7.007736 42 H 7.641418 10.040515 9.645605 14.019814 10.659512 43 H 6.483964 8.708279 8.626725 13.635178 9.850060 44 H 3.354170 5.081546 4.947948 9.821581 6.066604 45 H 2.562938 3.917226 3.497398 8.054348 4.422369 46 H 2.755917 4.794816 4.180329 8.563322 5.076349 47 H 2.696832 4.495056 4.398513 9.429376 5.584021 48 H 3.437351 5.711752 5.402550 10.237556 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064663 7.974343 6.757396 27 C 8.753693 9.675561 9.449543 8.246402 7.150934 28 C 10.135478 11.061965 10.819597 9.598905 8.523075 29 C 10.860857 11.886314 11.773404 10.611633 9.455958 30 C 10.304107 11.426250 11.474093 10.408331 9.168029 31 C 8.939534 10.082260 10.184393 9.166566 7.897613 32 H 7.961475 8.409818 8.122333 7.342208 6.832993 33 H 9.074353 10.042600 10.102568 9.204853 8.143730 34 H 5.179022 6.061211 5.892630 4.777446 3.602345 35 H 6.795757 8.068048 8.396393 7.547400 6.171040 36 H 2.926239 4.245352 5.259350 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794085 7.535903 6.541443 42 H 11.940596 12.956672 12.818195 11.637402 10.501592 43 H 11.006191 12.180327 12.314502 11.298479 10.026342 44 H 7.009810 8.170420 8.493586 7.737325 6.503326 45 H 5.354456 6.448467 6.740271 6.029057 4.845174 46 H 6.433725 7.419219 7.289206 6.132031 4.900394 47 H 6.785128 7.937613 8.078448 7.110147 5.798189 48 H 7.830433 8.931642 8.923157 7.811623 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489721 6.288517 7.070879 7.125300 33 H 3.023683 3.474730 3.842836 3.850831 3.438844 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018163 4.061893 36 H 7.288563 8.333958 9.611411 10.006653 9.159546 37 H 8.325747 9.173679 10.536568 11.145123 10.464838 38 H 10.067711 10.692657 12.078854 12.871389 12.364745 39 H 8.216000 8.306829 9.612532 10.720260 10.656625 40 H 5.950247 6.228668 7.581880 8.567260 8.372362 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350500 3.703013 4.814121 5.530152 5.300861 47 H 4.011208 4.738130 5.668115 6.001974 5.446018 48 H 2.670070 3.182463 3.949122 4.294568 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992472 4.162024 0.000000 34 H 4.436631 4.862873 4.853641 0.000000 35 H 2.791646 7.124063 4.752218 3.541858 0.000000 36 H 7.798276 8.806799 8.537950 5.323980 5.198300 37 H 9.082762 8.425513 9.243013 5.706013 6.799969 38 H 11.007773 9.174149 10.884087 7.083646 8.937508 39 H 9.486290 7.381330 9.486285 5.055292 8.092460 40 H 7.157358 6.448686 7.553570 2.814680 5.629188 41 H 3.371398 5.128031 4.042776 3.179069 4.515194 42 H 3.388392 7.834747 4.611966 6.934997 6.025916 43 H 2.133653 7.924419 3.976084 6.558098 4.528855 44 H 2.785122 5.162858 2.717444 3.615220 2.595564 45 H 4.093635 4.587899 3.808333 2.507208 3.089910 46 H 4.294054 7.284418 6.152556 2.665250 3.062199 47 H 4.448208 8.523812 6.767994 3.942095 2.518464 48 H 3.120802 7.771665 5.644177 3.757215 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879639 10.194103 7.491475 5.571800 42 H 11.069004 12.228265 13.945844 11.707571 9.593788 43 H 9.642459 11.080593 13.085187 11.601526 9.275511 44 H 5.970069 7.005061 8.972219 8.267480 6.075607 45 H 4.825250 5.458163 7.269070 6.604331 4.537434 46 H 5.807181 6.869184 8.447694 6.360254 4.012947 47 H 5.387675 6.975022 8.873101 7.526476 5.129232 48 H 6.709976 8.108905 9.924249 8.078622 5.685056 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488308 0.000000 45 H 4.550864 7.162900 6.057595 1.779488 0.000000 46 H 3.532091 6.495020 6.137265 4.755937 4.368286 47 H 4.903765 6.924683 6.030560 4.929584 4.843699 48 H 3.521081 5.198985 4.637149 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242647965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000024 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2921 2758. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 -0.000004315 -0.000002108 2 9 -0.000001196 -0.000001894 -0.000000566 3 9 0.000001971 0.000004358 0.000001523 4 8 0.000000764 0.000001264 0.000000413 5 7 -0.000002865 0.000001154 0.000001339 6 7 -0.000003012 0.000001954 0.000001945 7 7 -0.000004173 0.000003279 0.000002820 8 7 0.000000762 -0.000001386 -0.000000907 9 7 0.000001256 0.000001607 0.000000421 10 6 -0.000003792 0.000003292 0.000002755 11 6 -0.000003564 0.000001812 0.000001974 12 6 -0.000002096 -0.000000425 0.000000437 13 6 -0.000000062 0.000000058 0.000000057 14 6 0.000000973 -0.000001561 -0.000001047 15 6 0.000002895 -0.000001214 -0.000001473 16 6 0.000000605 -0.000002263 -0.000001255 17 6 0.000000066 -0.000003925 -0.000001933 18 6 0.000000436 -0.000002252 -0.000001212 19 6 0.000001069 0.000001022 0.000000091 20 6 0.000000622 -0.000001424 -0.000000923 21 6 -0.000000125 -0.000002223 -0.000001042 22 6 0.000000067 -0.000001454 -0.000000718 23 6 0.000000945 0.000000152 -0.000000196 24 6 0.000001648 0.000000965 -0.000000010 25 6 0.000001512 0.000000159 -0.000000359 26 6 0.000000232 0.000000636 0.000000241 27 6 0.000001053 0.000002236 0.000000777 28 6 0.000001137 0.000002820 0.000001034 29 6 0.000000578 0.000001840 0.000000711 30 6 -0.000000240 0.000000228 0.000000184 31 6 -0.000000429 -0.000000331 -0.000000049 32 1 -0.000004094 0.000004261 0.000003332 33 1 -0.000003506 0.000001318 0.000001748 34 1 0.000000703 0.000000878 0.000000198 35 1 0.000000310 -0.000002519 -0.000001324 36 1 -0.000000249 -0.000004904 -0.000002318 37 1 -0.000000884 -0.000003439 -0.000001412 38 1 -0.000000554 -0.000002044 -0.000000848 39 1 0.000002368 0.000002198 0.000000354 40 1 0.000002084 0.000000776 -0.000000243 41 1 0.000001504 0.000003057 0.000001029 42 1 0.000000700 0.000002329 0.000000931 43 1 -0.000000767 -0.000000595 -0.000000055 44 1 -0.000002647 -0.000001309 0.000000191 45 1 -0.000002189 -0.000000833 0.000000213 46 1 0.000003481 -0.000000210 -0.000001161 47 1 0.000003533 -0.000002320 -0.000002204 48 1 0.000003148 -0.000000811 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000029 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 24 DE= 8.19D-12 DEPred=-2.53D-11 R=-3.23D-01 Trust test=-3.23D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00159 0.00275 0.00307 0.00394 0.00689 Eigenvalues --- 0.00999 0.01066 0.01215 0.01304 0.01615 Eigenvalues --- 0.01644 0.01801 0.01870 0.02094 0.02100 Eigenvalues --- 0.02151 0.02160 0.02187 0.02191 0.02202 Eigenvalues --- 0.02205 0.02210 0.02221 0.02228 0.02234 Eigenvalues --- 0.02248 0.02264 0.02270 0.02297 0.02366 Eigenvalues --- 0.02400 0.02487 0.02733 0.03449 0.04591 Eigenvalues --- 0.04752 0.05044 0.05259 0.05401 0.05570 Eigenvalues --- 0.05672 0.05934 0.06511 0.06878 0.07130 Eigenvalues --- 0.07411 0.08233 0.08637 0.09488 0.12690 Eigenvalues --- 0.15114 0.15543 0.15892 0.15981 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16010 0.16023 0.16189 0.16680 0.17137 Eigenvalues --- 0.18866 0.19438 0.20896 0.22013 0.22246 Eigenvalues --- 0.22720 0.22906 0.23298 0.23551 0.24025 Eigenvalues --- 0.24533 0.24642 0.24823 0.24964 0.25012 Eigenvalues --- 0.25118 0.25172 0.25694 0.25983 0.26650 Eigenvalues --- 0.28421 0.28973 0.29553 0.30666 0.31784 Eigenvalues --- 0.33234 0.33281 0.34375 0.34554 0.34632 Eigenvalues --- 0.34642 0.34737 0.34971 0.35375 0.35432 Eigenvalues --- 0.35475 0.35496 0.35540 0.35565 0.35601 Eigenvalues --- 0.35620 0.35879 0.36060 0.36137 0.36449 Eigenvalues --- 0.38828 0.39704 0.39973 0.42109 0.42515 Eigenvalues --- 0.43074 0.43502 0.45804 0.46033 0.46638 Eigenvalues --- 0.46815 0.46973 0.47099 0.47585 0.47706 Eigenvalues --- 0.48100 0.49110 0.49687 0.50755 0.52484 Eigenvalues --- 0.53063 0.53698 0.54119 0.56014 0.59955 Eigenvalues --- 0.65045 0.67621 1.29813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.01302590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58905138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 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0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.081934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964107 7.929957 6.648886 2 9 0 -2.037573 10.789926 2.893219 3 9 0 2.327145 9.578280 -0.075641 4 8 0 1.106927 8.410606 4.411575 5 7 0 1.141251 11.148683 5.065991 6 7 0 2.166196 10.869331 5.895499 7 7 0 2.746607 12.498000 4.439399 8 7 0 -0.478317 7.356333 6.487916 9 7 0 3.707258 4.247004 12.059636 10 6 0 3.101856 11.703125 5.483596 11 6 0 1.507996 12.114926 4.202001 12 6 0 -0.087016 10.386189 5.128828 13 6 0 -0.047945 9.169279 4.169092 14 6 0 -1.327985 8.296890 4.356261 15 6 0 -1.292861 7.067511 3.438573 16 6 0 -1.457405 7.851002 5.789337 17 6 0 -2.195843 7.247680 8.025654 18 6 0 -0.874413 7.014075 7.765974 19 6 0 2.936622 4.718666 11.336189 20 6 0 0.109129 6.433434 8.698341 21 6 0 -0.140603 6.390743 10.075614 22 6 0 0.781075 5.827109 10.943561 23 6 0 1.976450 5.303300 10.438313 24 6 0 2.241951 5.350185 9.066003 25 6 0 1.311244 5.912870 8.205218 26 6 0 0.046137 9.669475 2.732558 27 6 0 1.161518 9.374760 1.949903 28 6 0 1.245201 9.874594 0.659132 29 6 0 0.256640 10.669351 0.100955 30 6 0 -0.860707 10.970353 0.873269 31 6 0 -0.943755 10.468650 2.161019 32 1 0 4.072707 11.744290 5.955810 33 1 0 0.845867 12.498922 3.437779 34 1 0 1.017196 8.018949 5.297471 35 1 0 -2.197832 8.911685 4.109459 36 1 0 -2.752752 7.038254 8.926578 37 1 0 -1.053513 6.817926 10.477059 38 1 0 0.588010 5.797017 12.009904 39 1 0 3.171655 4.944607 8.683171 40 1 0 1.506352 5.947798 7.139666 41 1 0 1.959991 8.766596 2.354914 42 1 0 0.366803 11.039876 -0.911006 43 1 0 -1.666943 11.587370 0.494303 44 1 0 -0.928748 11.038037 4.887279 45 1 0 -0.183393 10.043595 6.160899 46 1 0 -0.398647 6.477194 3.647666 47 1 0 -2.175066 6.444796 3.602908 48 1 0 -1.273718 7.373810 2.390229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810709 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670107 4.225452 4.794529 0.000000 5 N 5.451579 3.867113 5.505351 2.815405 0.000000 6 N 5.960497 5.166398 6.111239 3.060949 1.347826 7 N 7.639444 5.310044 5.393172 4.404102 2.188708 8 N 2.556190 5.209864 7.475824 2.817034 4.361971 9 N 9.345987 12.642630 13.326371 9.087911 10.155227 10 C 7.238135 5.827324 6.001689 3.996205 2.079849 11 C 6.595522 4.004946 5.040219 3.731858 1.347073 12 C 4.076923 2.994265 5.793737 2.417205 1.447061 13 C 4.023593 2.865827 4.881198 1.402894 2.477228 14 C 2.840364 2.976447 5.885889 2.438193 3.838432 15 C 3.720616 3.835150 5.635433 2.917125 5.022883 16 C 1.736436 4.166697 7.190569 2.964318 4.260392 17 C 1.717912 6.238144 9.566614 5.032122 5.925675 18 C 2.540383 6.273255 8.849636 4.138598 5.333647 19 C 8.191569 11.527643 12.418421 8.057821 9.158813 20 C 3.985553 7.568804 9.580836 4.825056 6.040928 21 C 4.699343 8.633546 10.922370 6.141459 7.026911 22 C 6.073927 9.868248 11.742420 7.031889 7.936920 23 C 6.757824 10.155977 11.355249 6.836153 7.982976 24 C 6.292910 9.274069 10.072423 5.684905 7.129811 25 C 4.976890 7.950948 9.112624 4.546664 6.107158 26 C 5.236900 2.371300 3.619019 2.351410 2.971909 27 C 6.417840 3.623081 2.345834 2.644315 3.585696 28 C 7.574763 4.074994 1.341005 4.030287 4.588520 29 C 7.794414 3.615893 2.347044 4.940280 5.065953 30 C 6.857554 2.344731 3.605647 4.789937 4.649576 31 C 5.537846 1.354906 4.061304 3.675030 3.639856 32 H 8.034068 6.901144 6.642062 4.721648 3.120891 33 H 6.760366 3.395797 4.802964 4.210791 2.135760 34 H 4.205356 4.773924 5.746113 0.972757 3.140733 35 H 2.828366 2.243371 6.199583 3.356156 4.131415 36 H 2.455134 7.140584 10.644108 6.096369 6.852956 37 H 4.420622 8.617412 11.419628 6.632814 7.269945 38 H 6.775506 10.720857 12.782134 8.052001 8.784323 39 H 7.120267 9.737933 9.944894 5.875609 7.463049 40 H 4.914755 7.351048 8.118790 3.696950 5.610938 41 H 6.586721 4.512665 2.588674 2.254840 3.700623 42 H 8.827147 4.507285 2.583996 5.982534 6.027943 43 H 7.275864 2.555011 4.507107 5.755971 5.383190 44 H 4.111704 2.295066 6.112471 3.357627 2.080643 45 H 3.526750 3.830499 6.738973 2.718771 2.043214 46 H 4.207069 4.674925 5.559648 2.566786 5.119154 47 H 3.479407 4.404851 6.604570 3.910221 5.938444 48 H 4.615504 3.536428 4.889419 3.290632 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436842 6.405724 0.000000 9 N 9.177508 11.272523 7.630926 0.000000 10 C 1.319218 1.359549 5.720219 9.960148 0.000000 11 C 2.202878 1.318052 5.640484 11.335050 2.086254 12 C 2.428617 3.600622 3.343690 10.006108 3.468298 13 C 3.282238 4.354650 2.974717 10.029508 4.250829 14 C 4.603912 5.853079 2.480027 10.054712 5.700597 15 C 5.696964 6.841722 3.169446 10.357566 6.707054 16 C 4.717210 6.410198 1.300509 8.887024 5.976553 17 C 6.056509 8.053254 2.307886 7.753946 7.374189 18 C 5.254235 7.365550 1.381110 6.861773 6.557984 19 C 8.247747 10.398069 6.490366 1.157463 9.113880 20 C 5.636012 7.865992 2.466336 5.387514 6.860076 21 C 6.546177 8.797812 3.730683 4.830941 7.734441 22 C 7.268114 9.521986 4.876204 3.507835 8.350138 23 C 7.187062 9.399139 5.083941 2.596179 8.171506 24 C 6.365438 8.529443 4.251002 3.510837 7.343904 25 C 5.534641 7.720466 2.869711 4.834514 6.643837 26 C 3.992306 4.266896 4.441666 11.393041 4.587087 27 C 4.337148 4.297061 5.230360 11.618148 4.655447 28 C 5.408999 4.840134 6.579276 12.950018 5.483261 29 C 6.104354 5.325974 7.232532 14.005833 6.175498 30 C 5.864737 5.297519 6.688170 13.827672 6.123232 31 C 4.876339 4.788324 5.350251 12.582663 5.378700 32 H 2.098565 2.150842 6.344220 9.674685 1.080385 33 H 3.230979 2.148501 6.123971 12.272658 3.147721 34 H 3.130897 4.877401 2.023062 8.197004 4.237169 35 H 5.105591 6.117025 3.321582 10.946901 6.145493 36 H 6.932578 8.954694 3.349821 7.703172 8.239634 37 H 6.911664 9.119073 4.066202 5.637298 8.128157 38 H 8.099690 10.338049 5.836169 3.483493 9.153919 39 H 6.624532 8.674331 4.894677 3.489131 7.477949 40 H 5.119065 7.192692 2.519456 5.651796 6.197741 41 H 4.123076 4.345943 5.001589 10.847178 4.440238 42 H 7.042401 6.034603 8.308234 15.017966 6.986512 43 H 6.661941 5.989362 7.432221 14.714616 6.902745 44 H 3.259394 3.979990 4.039786 10.911159 4.128402 45 H 2.504565 4.191964 2.723105 9.139624 3.742411 46 H 5.560759 6.838828 2.974265 9.622549 6.552444 47 H 6.609012 7.846264 3.468880 10.533199 7.683288 48 H 6.028151 6.827843 4.174207 11.317441 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758569 2.549908 1.560319 0.000000 15 C 5.822716 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956587 2.519846 1.506410 2.483349 17 C 7.213101 4.763296 4.814466 3.913881 4.678584 18 C 6.663067 4.352664 4.273817 3.671169 4.347914 19 C 10.375079 8.932778 8.948904 8.928043 9.261638 20 C 7.379245 5.329556 5.293734 4.938768 5.480218 21 C 8.365613 6.359021 6.528082 6.144451 6.770231 22 C 9.247361 7.439752 7.599395 7.344418 7.884456 23 C 9.247122 7.634414 7.638527 7.541367 7.924468 24 C 8.364145 6.803438 6.618825 6.603724 6.863823 25 C 7.384440 5.606236 5.361148 5.240568 5.552969 26 C 3.205702 2.504699 1.524033 2.531524 3.010247 27 C 3.563777 3.561936 2.535709 3.626290 3.682867 28 C 4.200009 4.691984 3.806509 4.772756 4.695398 29 C 4.524838 5.047553 4.346576 5.123205 5.149164 30 C 4.242789 4.364588 3.842772 4.415539 4.690385 31 C 3.589835 3.090096 2.554055 3.111794 3.649900 32 H 3.129051 4.453273 5.177144 6.603832 7.549706 33 H 1.081621 2.862440 3.524237 4.819369 5.837327 34 H 4.268251 2.617546 1.931586 2.542243 3.114017 35 H 4.899233 2.769263 2.166085 1.093398 2.161026 36 H 8.139299 5.721688 5.872897 4.949941 5.678937 37 H 8.602086 6.501553 6.806650 6.302923 7.046976 38 H 10.085915 8.298516 8.558909 8.276391 8.866766 39 H 8.617547 7.270702 6.970695 7.085669 7.207248 40 H 6.831057 5.126558 4.649526 4.615088 4.773619 41 H 3.850629 3.808926 2.735909 3.877730 3.826519 42 H 5.347981 6.092032 5.429414 6.175789 6.119886 43 H 4.909744 5.041610 4.687471 5.084965 5.407197 44 H 2.750821 1.091679 2.187204 2.820507 4.242217 45 H 3.314889 1.091709 2.179466 2.760034 4.183187 46 H 5.977173 4.191801 2.764452 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171483 1.092275 48 H 5.787801 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861526 6.237662 5.764880 10.338660 6.787231 27 C 4.890996 7.260240 6.598828 10.626973 7.436419 28 C 6.141499 8.544420 7.948744 11.976812 8.818227 29 C 6.575616 8.973481 8.566962 12.993207 9.585395 30 C 5.852702 8.172973 7.947434 12.766205 9.097031 31 C 4.503400 6.807079 6.584407 11.502321 7.754232 32 H 6.765171 7.987395 7.079945 8.921802 7.171933 33 H 5.695441 7.607637 7.195567 11.282221 8.062657 34 H 2.528595 4.285028 3.268252 7.144381 3.860617 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772192 4.022551 2.682769 4.600787 2.148847 41 H 4.930737 7.192729 6.354899 9.899638 7.007739 42 H 7.641416 10.040508 9.645604 14.019823 10.659515 43 H 6.483960 8.708266 8.626722 13.635189 9.850063 44 H 3.354159 5.081509 4.947940 9.821607 6.066610 45 H 2.562934 3.917194 3.497394 8.054377 4.422380 46 H 2.755916 4.794825 4.180318 8.563283 5.076325 47 H 2.696836 4.495080 4.398511 9.429344 5.584006 48 H 3.437352 5.711763 5.402545 10.237526 6.526014 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095300 9.064671 7.974358 6.757410 27 C 8.753688 9.675559 9.449550 8.246418 7.150949 28 C 10.135473 11.061963 10.819604 9.598919 8.523088 29 C 10.860853 11.886313 11.773411 10.611648 9.455971 30 C 10.304103 11.426250 11.474102 10.408345 9.168041 31 C 8.939530 10.082261 10.184401 9.166581 7.897626 32 H 7.961485 8.409847 8.122406 7.342312 6.833079 33 H 9.074350 10.042611 10.102607 9.204911 8.143779 34 H 5.179017 6.061209 5.892637 4.777464 3.602364 35 H 6.795760 8.068051 8.396396 7.547402 6.171041 36 H 2.926240 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153976 8.794090 7.535919 6.541459 42 H 11.940591 12.956670 12.818202 11.637416 10.501604 43 H 11.006188 12.180328 12.314511 11.298494 10.026353 44 H 7.009803 8.170423 8.493607 7.737359 6.503355 45 H 5.354452 6.448473 6.740296 6.029098 4.845211 46 H 6.433707 7.419194 7.289170 6.131988 4.900354 47 H 6.785123 7.937600 8.078420 7.110107 5.798152 48 H 7.830423 8.931626 8.923130 7.811590 6.529202 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489716 6.288509 7.070869 7.125291 33 H 3.023686 3.474738 3.842844 3.850833 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018160 4.061890 36 H 7.288551 8.333952 9.611405 10.006643 9.159531 37 H 8.325735 9.173666 10.536555 11.145112 10.464828 38 H 10.067707 10.692650 12.078847 12.871383 12.364741 39 H 8.216024 8.306853 9.612554 10.720282 10.656647 40 H 5.950270 6.228693 7.581902 8.567280 8.372380 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944691 4.015157 45 H 3.456324 4.470863 5.686729 6.108037 5.410792 46 H 3.350509 3.703025 4.814135 5.530166 5.300873 47 H 4.011210 4.738133 5.668117 6.001977 5.446020 48 H 2.670072 3.182461 3.949123 4.294573 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418145 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862892 4.853655 0.000000 35 H 2.791643 7.124067 4.752214 3.541858 0.000000 36 H 7.798261 8.806766 8.537907 5.323973 5.198299 37 H 9.082751 8.425491 9.242988 5.706000 6.799972 38 H 11.007770 9.174161 10.884087 7.083639 8.937511 39 H 9.486312 7.381469 9.486364 5.055318 8.092462 40 H 7.157377 6.448799 7.553637 2.814715 5.629188 41 H 3.371398 5.128029 4.042787 3.179068 4.515193 42 H 3.388392 7.834735 4.611968 6.934997 6.025912 43 H 2.133653 7.924409 3.976078 6.558098 4.528851 44 H 2.785124 5.162858 2.717442 3.615224 2.595564 45 H 4.093637 4.587899 3.808332 2.507213 3.089918 46 H 4.294064 7.284424 6.152567 2.665235 3.062199 47 H 4.448210 8.523817 6.767994 3.942086 2.518462 48 H 3.120809 7.771662 5.644181 3.757199 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879626 10.194094 7.491500 5.571827 42 H 11.068995 12.228254 13.945838 11.707593 9.593807 43 H 9.642442 11.080583 13.085185 11.601547 9.275528 44 H 5.970024 7.005038 8.972215 8.267526 6.075647 45 H 4.825210 5.458140 7.269068 6.604384 4.537486 46 H 5.807194 6.869175 8.447672 6.360204 4.012897 47 H 5.387706 6.975032 8.873094 7.526425 5.129182 48 H 6.709992 8.108904 9.924236 8.078582 5.685020 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941259 4.488311 0.000000 45 H 4.550862 7.162900 6.057596 1.779488 0.000000 46 H 3.532101 6.495034 6.137277 4.755937 4.368283 47 H 4.903768 6.924685 6.030562 4.929582 4.843701 48 H 3.521076 5.198990 4.637160 4.447564 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240140064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000027 0.000015 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2262 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2947 2738. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 -0.000004448 -0.000002112 2 9 -0.000001198 -0.000001858 -0.000000569 3 9 0.000001997 0.000004327 0.000001494 4 8 0.000000810 0.000001227 0.000000416 5 7 -0.000002813 0.000001034 0.000001589 6 7 -0.000003192 0.000002225 0.000001740 7 7 -0.000003713 0.000003173 0.000002898 8 7 0.000000786 -0.000001103 -0.000000841 9 7 0.000001238 0.000001718 0.000000396 10 6 -0.000003743 0.000003258 0.000002743 11 6 -0.000003923 0.000001620 0.000002106 12 6 -0.000001851 -0.000000263 0.000000410 13 6 -0.000000227 -0.000000055 0.000000003 14 6 0.000001013 -0.000001459 -0.000001086 15 6 0.000002813 -0.000001173 -0.000001428 16 6 0.000000878 -0.000002401 -0.000001153 17 6 -0.000000071 -0.000004057 -0.000001890 18 6 0.000000485 -0.000002184 -0.000001467 19 6 0.000000941 0.000001011 -0.000000034 20 6 0.000000545 -0.000001451 -0.000000824 21 6 -0.000000152 -0.000002277 -0.000000900 22 6 0.000000116 -0.000001537 -0.000000782 23 6 0.000001046 0.000000125 -0.000000127 24 6 0.000001711 0.000001008 0.000000156 25 6 0.000001619 0.000000140 -0.000000443 26 6 0.000000236 0.000000634 0.000000192 27 6 0.000001037 0.000002183 0.000000817 28 6 0.000001075 0.000002853 0.000001020 29 6 0.000000612 0.000001836 0.000000700 30 6 -0.000000240 0.000000232 0.000000270 31 6 -0.000000425 -0.000000307 -0.000000130 32 1 -0.000004107 0.000004257 0.000003303 33 1 -0.000003601 0.000001441 0.000001607 34 1 0.000000647 0.000000884 0.000000201 35 1 0.000000332 -0.000002487 -0.000001331 36 1 -0.000000271 -0.000004940 -0.000002317 37 1 -0.000000910 -0.000003496 -0.000001434 38 1 -0.000000599 -0.000002077 -0.000000871 39 1 0.000002373 0.000002288 0.000000340 40 1 0.000002111 0.000000832 -0.000000253 41 1 0.000001499 0.000003033 0.000001016 42 1 0.000000698 0.000002337 0.000000930 43 1 -0.000000756 -0.000000572 -0.000000051 44 1 -0.000002706 -0.000001293 0.000000181 45 1 -0.000002225 -0.000000901 0.000000239 46 1 0.000003517 -0.000000220 -0.000001149 47 1 0.000003568 -0.000002305 -0.000002205 48 1 0.000003141 -0.000000811 -0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004940 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000125 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 25 DE= -1.41D-11 DEPred=-1.08D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00048 0.00273 0.00348 0.00394 0.00686 Eigenvalues --- 0.00987 0.01080 0.01243 0.01525 0.01624 Eigenvalues --- 0.01672 0.01822 0.01883 0.02089 0.02101 Eigenvalues --- 0.02151 0.02159 0.02187 0.02193 0.02205 Eigenvalues --- 0.02207 0.02212 0.02224 0.02234 0.02238 Eigenvalues --- 0.02258 0.02263 0.02271 0.02297 0.02367 Eigenvalues --- 0.02437 0.02486 0.02764 0.03453 0.04519 Eigenvalues --- 0.04675 0.05018 0.05311 0.05472 0.05577 Eigenvalues --- 0.05672 0.05977 0.06524 0.06993 0.07492 Eigenvalues --- 0.07870 0.08220 0.08786 0.09522 0.12717 Eigenvalues --- 0.15164 0.15553 0.15935 0.15976 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16022 0.16037 0.16231 0.16700 0.17007 Eigenvalues --- 0.18853 0.20000 0.21387 0.22011 0.22167 Eigenvalues --- 0.22509 0.22940 0.23449 0.23647 0.24072 Eigenvalues --- 0.24521 0.24719 0.24847 0.24973 0.25022 Eigenvalues --- 0.25133 0.25261 0.25958 0.26194 0.26843 Eigenvalues --- 0.28562 0.29013 0.29596 0.30658 0.32247 Eigenvalues --- 0.33353 0.33640 0.34446 0.34599 0.34642 Eigenvalues --- 0.34701 0.34763 0.35016 0.35394 0.35486 Eigenvalues --- 0.35492 0.35531 0.35544 0.35591 0.35615 Eigenvalues --- 0.35633 0.35984 0.36221 0.36311 0.36547 Eigenvalues --- 0.38943 0.39599 0.40028 0.42184 0.42541 Eigenvalues --- 0.43069 0.43749 0.45808 0.46066 0.46636 Eigenvalues --- 0.46961 0.47000 0.47243 0.47680 0.47755 Eigenvalues --- 0.48117 0.49368 0.50102 0.51054 0.52279 Eigenvalues --- 0.53020 0.53793 0.54410 0.56266 0.60099 Eigenvalues --- 0.65073 0.69304 1.29949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.38695959D-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: 0.18499 0.81501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 -0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 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1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 0.00000 1.93076 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 -0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 0.00000 0.00000 -0.00000 0.00000 1.89767 A38 1.89484 -0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 0.00000 1.92621 A43 2.11193 0.00000 -0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 -0.00000 0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 0.00000 2.09667 A53 2.08062 0.00000 -0.00000 0.00000 -0.00000 2.08062 A54 2.08770 0.00000 -0.00000 0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 -0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 0.00000 2.09359 A59 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 -0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 0.00000 -0.00000 0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 -0.00000 -0.00000 0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 -0.00000 -0.00000 0.00000 -0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 -0.00000 0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D2 3.12138 -0.00000 -0.00001 0.00000 -0.00001 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 -0.00000 -0.00000 -0.00000 -3.10957 D5 1.16887 0.00000 -0.00001 -0.00000 -0.00001 1.16886 D6 -0.95555 -0.00000 -0.00001 -0.00000 -0.00001 -0.95556 D7 -3.05164 0.00000 -0.00001 -0.00000 -0.00001 -3.05165 D8 0.00807 -0.00000 -0.00000 0.00000 0.00000 0.00807 D9 3.07891 -0.00000 -0.00000 0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 -0.00000 0.00000 -0.01013 D11 3.13684 -0.00000 0.00000 -0.00000 0.00000 3.13684 D12 -3.07273 0.00000 0.00000 -0.00000 0.00000 -3.07273 D13 0.07423 0.00000 0.00000 -0.00000 0.00000 0.07424 D14 -1.58702 0.00000 -0.00000 0.00000 -0.00000 -1.58702 D15 2.55856 0.00000 -0.00000 -0.00000 -0.00000 2.55856 D16 0.50387 -0.00000 -0.00000 0.00000 -0.00000 0.50387 D17 1.46811 -0.00000 -0.00000 0.00000 -0.00000 1.46811 D18 -0.66950 -0.00000 -0.00000 0.00000 -0.00000 -0.66950 D19 -2.72419 -0.00000 -0.00000 0.00000 -0.00000 -2.72419 D20 -0.00372 0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D21 3.13123 0.00000 -0.00000 0.00000 -0.00000 3.13123 D22 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D23 -3.13692 -0.00000 0.00000 -0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 -0.00000 0.00000 -0.00000 0.00720 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-0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.443189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964124 7.929912 6.648871 2 9 0 -2.037568 10.789942 2.893227 3 9 0 2.327132 9.578271 -0.075648 4 8 0 1.106918 8.410595 4.411569 5 7 0 1.141265 11.148667 5.065996 6 7 0 2.166207 10.869303 5.895505 7 7 0 2.746637 12.497966 4.439405 8 7 0 -0.478320 7.356342 6.487917 9 7 0 3.707276 4.247059 12.059648 10 6 0 3.101876 11.703087 5.483602 11 6 0 1.508021 12.114906 4.202007 12 6 0 -0.087009 10.386184 5.128831 13 6 0 -0.047949 9.169277 4.169091 14 6 0 -1.327993 8.296896 4.356261 15 6 0 -1.292884 7.067524 3.438565 16 6 0 -1.457412 7.850998 5.789334 17 6 0 -2.195857 7.247638 8.025639 18 6 0 -0.874420 7.014064 7.765969 19 6 0 2.936635 4.718709 11.336197 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140617 6.390725 10.075609 22 6 0 0.781066 5.827105 10.943559 23 6 0 1.976458 5.303329 10.438318 24 6 0 2.241972 5.350234 9.066011 25 6 0 1.311260 5.912906 8.205223 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161509 9.374754 1.949900 28 6 0 1.245193 9.874592 0.659130 29 6 0 0.256636 10.669358 0.100957 30 6 0 -0.860706 10.970366 0.873275 31 6 0 -0.943755 10.468661 2.161024 32 1 0 4.072728 11.744241 5.955816 33 1 0 0.845897 12.498910 3.437785 34 1 0 1.017191 8.018944 5.297467 35 1 0 -2.197838 8.911699 4.109468 36 1 0 -2.752769 7.038192 8.926556 37 1 0 -1.053541 6.817883 10.477050 38 1 0 0.587991 5.796998 12.009900 39 1 0 3.171689 4.944682 8.683184 40 1 0 1.506377 5.947849 7.139673 41 1 0 1.959978 8.766584 2.354907 42 1 0 0.366800 11.039885 -0.911002 43 1 0 -1.666938 11.587390 0.494313 44 1 0 -0.928734 11.038041 4.887283 45 1 0 -0.183389 10.043589 6.160901 46 1 0 -0.398671 6.477201 3.647646 47 1 0 -2.175091 6.444812 3.602902 48 1 0 -1.273749 7.373829 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810732 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670114 4.225452 4.794529 0.000000 5 N 5.451614 3.867116 5.505354 2.815403 0.000000 6 N 5.960527 5.166401 6.111246 3.060949 1.347826 7 N 7.639479 5.310050 5.393172 4.404095 2.188708 8 N 2.556190 5.209861 7.475822 2.817029 4.361954 9 N 9.345987 12.642618 13.326365 9.087904 10.155184 10 C 7.238167 5.827329 6.001694 3.996200 2.079849 11 C 6.595559 4.004952 5.040217 3.731852 1.347073 12 C 4.076958 2.994265 5.793738 2.417205 1.447061 13 C 4.023607 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438192 3.838432 15 C 3.720594 3.835146 5.635429 2.917127 5.022883 16 C 1.736436 4.166702 7.190568 2.964317 4.260395 17 C 1.717912 6.238159 9.566616 5.032127 5.925698 18 C 2.540383 6.273259 8.849635 4.138598 5.333646 19 C 8.191569 11.527632 12.418415 8.057813 9.158774 20 C 3.985553 7.568802 9.580834 4.825053 6.040913 21 C 4.699342 8.633548 10.922374 6.141463 7.026910 22 C 6.073926 9.868246 11.742423 7.031891 7.936909 23 C 6.757824 10.155969 11.355244 6.836146 7.982942 24 C 6.292911 9.274057 10.072411 5.684890 7.129761 25 C 4.976891 7.950938 9.112613 4.546649 6.107114 26 C 5.236911 2.371300 3.619019 2.351410 2.971911 27 C 6.417846 3.623081 2.345834 2.644315 3.585699 28 C 7.574769 4.074994 1.341005 4.030286 4.588523 29 C 7.794423 3.615893 2.347044 4.940280 5.065956 30 C 6.857568 2.344731 3.605647 4.789937 4.649579 31 C 5.537862 1.354906 4.061304 3.675030 3.639860 32 H 8.034097 6.901149 6.642069 4.721644 3.120891 33 H 6.760406 3.395804 4.802957 4.210785 2.135760 34 H 4.205363 4.773924 5.746113 0.972757 3.140723 35 H 2.828369 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140602 10.644110 6.096375 6.852987 37 H 4.420620 8.617420 11.419637 6.632825 7.269963 38 H 6.775505 10.720857 12.782140 8.052007 8.784320 39 H 7.120268 9.737916 9.944876 5.875587 7.462982 40 H 4.914757 7.351035 8.118772 3.696923 5.610878 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827156 4.507285 2.583996 5.982534 6.027947 43 H 7.275880 2.555011 4.507107 5.755971 5.383193 44 H 4.111748 2.295065 6.112469 3.357627 2.080643 45 H 3.526787 3.830497 6.738974 2.718773 2.043214 46 H 4.207050 4.674919 5.559637 2.566786 5.119152 47 H 3.479371 4.404850 6.604568 3.910221 5.938444 48 H 4.615483 3.536419 4.889420 3.290639 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436820 6.405704 0.000000 9 N 9.177454 11.272461 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960082 0.000000 11 C 2.202878 1.318052 5.640467 11.335001 2.086254 12 C 2.428617 3.600622 3.343678 10.006082 3.468298 13 C 3.282238 4.354647 2.974711 10.029498 4.250828 14 C 4.603910 5.853077 2.480029 10.054714 5.700595 15 C 5.696964 6.841719 3.169461 10.357591 6.707052 16 C 4.717209 6.410199 1.300509 8.887025 5.976552 17 C 6.056529 8.053277 2.307886 7.753945 7.374209 18 C 5.254229 7.365545 1.381110 6.861773 6.557977 19 C 8.247697 10.398013 6.490366 1.157463 9.113820 20 C 5.635989 7.865971 2.466337 5.387514 6.860051 21 C 6.546173 8.797808 3.730683 4.830941 7.734435 22 C 7.268097 9.521968 4.876204 3.507835 8.350118 23 C 7.187018 9.399091 5.083942 2.596179 8.171455 24 C 6.365373 8.529375 4.251003 3.510837 7.343829 25 C 5.534583 7.720409 2.869711 4.834514 6.643774 26 C 3.992310 4.266896 4.441662 11.393032 4.587089 27 C 4.337153 4.297059 5.230357 11.618141 4.655450 28 C 5.409006 4.840135 6.579273 12.950011 5.483266 29 C 6.104361 5.325978 7.232530 14.005824 6.175504 30 C 5.864743 5.297524 6.688168 13.827662 6.123238 31 C 4.876343 4.788329 5.350248 12.582653 5.378705 32 H 2.098565 2.150842 6.344196 9.674608 1.080385 33 H 3.230979 2.148501 6.123958 12.272614 3.147721 34 H 3.130885 4.877386 2.023058 8.196997 4.237154 35 H 5.105588 6.117025 3.321581 10.946899 6.145491 36 H 6.932605 8.954726 3.349821 7.703172 8.239663 37 H 6.911682 9.119093 4.066202 5.637298 8.128175 38 H 8.099684 10.338043 5.836170 3.483492 9.153911 39 H 6.624446 8.674239 4.894677 3.489131 7.477850 40 H 5.118989 7.192616 2.519457 5.651795 6.197657 41 H 4.123081 4.345938 5.001585 10.847172 4.440239 42 H 7.042408 6.034607 8.308232 15.017957 6.986519 43 H 6.661946 5.989369 7.432218 14.714605 6.902752 44 H 3.259394 3.979991 4.039778 10.911133 4.128402 45 H 2.504565 4.191965 2.723090 9.139598 3.742411 46 H 5.560759 6.838820 2.974285 9.622583 6.552439 47 H 6.609011 7.846261 3.468895 10.533228 7.683286 48 H 6.028154 6.827842 4.174220 11.317468 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956592 2.519848 1.506411 2.483348 17 C 7.213126 4.763319 4.814475 3.913881 4.678574 18 C 6.663065 4.352666 4.273819 3.671171 4.347919 19 C 10.375034 8.932754 8.948894 8.928045 9.261661 20 C 7.379228 5.329547 5.293731 4.938769 5.480231 21 C 8.365612 6.359024 6.528085 6.144453 6.770239 22 C 9.247348 7.439746 7.599395 7.344419 7.884469 23 C 9.247085 7.634393 7.638520 7.541370 7.924489 24 C 8.364090 6.803406 6.618810 6.603727 6.863850 25 C 7.384393 5.606208 5.361135 5.240570 5.552994 26 C 3.205702 2.504700 1.524033 2.531523 3.010244 27 C 3.563774 3.561937 2.535709 3.626290 3.682864 28 C 4.200008 4.691984 3.806509 4.772755 4.695394 29 C 4.524840 5.047553 4.346576 5.123206 5.149160 30 C 4.242793 4.364588 3.842772 4.415540 4.690381 31 C 3.589838 3.090096 2.554055 3.111795 3.649895 32 H 3.129051 4.453273 5.177143 6.603828 7.549704 33 H 1.081621 2.862440 3.524235 4.819369 5.837324 34 H 4.268238 2.617541 1.931585 2.542246 3.114027 35 H 4.899233 2.769260 2.166084 1.093398 2.161027 36 H 8.139332 5.721717 5.872908 4.949941 5.678924 37 H 8.602106 6.501569 6.806660 6.302925 7.046977 38 H 10.085912 8.298516 8.558912 8.276393 8.866776 39 H 8.617474 7.270659 6.970675 7.085672 7.207281 40 H 6.830994 5.126518 4.649504 4.615091 4.773650 41 H 3.850624 3.808926 2.735909 3.877730 3.826518 42 H 5.347983 6.092032 5.429414 6.175790 6.119881 43 H 4.909749 5.041610 4.687472 5.084966 5.407192 44 H 2.750822 1.091679 2.187204 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760032 4.183187 46 H 5.977166 4.191801 2.764450 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237670 5.764881 10.338651 6.787228 27 C 4.890996 7.260244 6.598828 10.626966 7.436417 28 C 6.141499 8.544424 7.948744 11.976805 8.818225 29 C 6.575618 8.973487 8.566963 12.993199 9.585393 30 C 5.852705 8.172983 7.947436 12.766196 9.097029 31 C 4.503403 6.807089 6.584410 11.502311 7.754230 32 H 6.765169 7.987413 7.079936 8.921732 7.171904 33 H 5.695446 7.607663 7.195569 11.282182 8.062645 34 H 2.528596 4.285033 3.268252 7.144374 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354898 9.899633 7.007736 42 H 7.641418 10.040514 9.645605 14.019815 10.659513 43 H 6.483963 8.708277 8.626725 13.635180 9.850061 44 H 3.354168 5.081539 4.947946 9.821585 6.066604 45 H 2.562938 3.917221 3.497397 8.054352 4.422370 46 H 2.755917 4.794817 4.180328 8.563316 5.076345 47 H 2.696833 4.495060 4.398513 9.429370 5.584018 48 H 3.437351 5.711754 5.402550 10.237551 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064664 7.974345 6.757398 27 C 8.753692 9.675560 9.449544 8.246405 7.150937 28 C 10.135477 11.061964 10.819598 9.598907 8.523077 29 C 10.860856 11.886314 11.773405 10.611636 9.455960 30 C 10.304106 11.426249 11.474095 10.408333 9.168031 31 C 8.939533 10.082260 10.184394 9.166569 7.897616 32 H 7.961476 8.409823 8.122346 7.342227 6.833009 33 H 9.074351 10.042601 10.102575 9.204864 8.143739 34 H 5.179021 6.061210 5.892631 4.777449 3.602349 35 H 6.795757 8.068048 8.396393 7.547401 6.171040 36 H 2.926239 4.245352 5.259350 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153979 8.794085 7.535906 6.541446 42 H 11.940595 12.956671 12.818196 11.637405 10.501595 43 H 11.006191 12.180327 12.314503 11.298482 10.026344 44 H 7.009808 8.170419 8.493589 7.737331 6.503331 45 H 5.354455 6.448467 6.740274 6.029064 4.845180 46 H 6.433722 7.419215 7.289200 6.132024 4.900388 47 H 6.785127 7.937611 8.078443 7.110140 5.798182 48 H 7.830431 8.931640 8.923153 7.811618 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489720 6.288515 7.070877 7.125298 33 H 3.023684 3.474732 3.842839 3.850832 3.438844 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061893 36 H 7.288561 8.333957 9.611410 10.006652 9.159543 37 H 8.325745 9.173676 10.536565 11.145121 10.464836 38 H 10.067710 10.692656 12.078853 12.871387 12.364744 39 H 8.216005 8.306834 9.612536 10.720264 10.656630 40 H 5.950251 6.228673 7.581884 8.567264 8.372365 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944689 4.015155 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350501 3.703015 4.814123 5.530155 5.300863 47 H 4.011209 4.738131 5.668115 6.001975 5.446018 48 H 2.670071 3.182463 3.949122 4.294569 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862877 4.853644 0.000000 35 H 2.791646 7.124064 4.752217 3.541858 0.000000 36 H 7.798274 8.806793 8.537942 5.323979 5.198300 37 H 9.082759 8.425509 9.243008 5.706010 6.799969 38 H 11.007772 9.174150 10.884086 7.083644 8.937508 39 H 9.486295 7.381356 9.486300 5.055297 8.092461 40 H 7.157362 6.448708 7.553583 2.814687 5.629188 41 H 3.371398 5.128031 4.042779 3.179069 4.515194 42 H 3.388392 7.834744 4.611967 6.934997 6.025916 43 H 2.133653 7.924417 3.976083 6.558098 4.528854 44 H 2.785123 5.162858 2.717444 3.615221 2.595563 45 H 4.093636 4.587899 3.808333 2.507209 3.089911 46 H 4.294055 7.284420 6.152559 2.665248 3.062199 47 H 4.448209 8.523813 6.767994 3.942094 2.518464 48 H 3.120803 7.771665 5.644178 3.757213 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957762 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879637 10.194101 7.491480 5.571805 42 H 11.069003 12.228263 13.945843 11.707575 9.593792 43 H 9.642456 11.080591 13.085187 11.601530 9.275514 44 H 5.970061 7.005056 8.972216 8.267488 6.075614 45 H 4.825243 5.458158 7.269069 6.604340 4.537443 46 H 5.807183 6.869183 8.447691 6.360246 4.012938 47 H 5.387681 6.975024 8.873100 7.526467 5.129223 48 H 6.709979 8.108905 9.924247 8.078616 5.685050 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488309 0.000000 45 H 4.550864 7.162900 6.057595 1.779488 0.000000 46 H 3.532093 6.495022 6.137267 4.755936 4.368286 47 H 4.903766 6.924684 6.030561 4.929584 4.843700 48 H 3.521080 5.198986 4.637151 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242092040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000023 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3495. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1110 589. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 -0.000004327 -0.000002134 2 9 -0.000001197 -0.000001901 -0.000000567 3 9 0.000001969 0.000004361 0.000001528 4 8 0.000000752 0.000001293 0.000000407 5 7 -0.000002897 0.000001185 0.000001281 6 7 -0.000002972 0.000001969 0.000002001 7 7 -0.000004227 0.000003219 0.000002807 8 7 0.000000786 -0.000001364 -0.000000944 9 7 0.000001268 0.000001603 0.000000429 10 6 -0.000003767 0.000003292 0.000002752 11 6 -0.000003513 0.000001876 0.000001965 12 6 -0.000002074 -0.000000448 0.000000409 13 6 -0.000000049 0.000000026 0.000000009 14 6 0.000000914 -0.000001578 -0.000001026 15 6 0.000002888 -0.000001204 -0.000001469 16 6 0.000000557 -0.000002213 -0.000001331 17 6 0.000000038 -0.000003898 -0.000001923 18 6 0.000000431 -0.000002298 -0.000001138 19 6 0.000001024 0.000001044 0.000000054 20 6 0.000000620 -0.000001430 -0.000000919 21 6 -0.000000139 -0.000002209 -0.000001027 22 6 0.000000091 -0.000001462 -0.000000719 23 6 0.000000984 0.000000126 -0.000000175 24 6 0.000001657 0.000000950 0.000000017 25 6 0.000001521 0.000000153 -0.000000359 26 6 0.000000237 0.000000639 0.000000228 27 6 0.000001014 0.000002254 0.000000798 28 6 0.000001161 0.000002808 0.000001035 29 6 0.000000566 0.000001834 0.000000713 30 6 -0.000000257 0.000000228 0.000000192 31 6 -0.000000395 -0.000000339 -0.000000018 32 1 -0.000004112 0.000004261 0.000003334 33 1 -0.000003514 0.000001311 0.000001762 34 1 0.000000693 0.000000872 0.000000214 35 1 0.000000332 -0.000002530 -0.000001323 36 1 -0.000000241 -0.000004905 -0.000002316 37 1 -0.000000883 -0.000003435 -0.000001416 38 1 -0.000000561 -0.000002039 -0.000000844 39 1 0.000002362 0.000002200 0.000000348 40 1 0.000002081 0.000000778 -0.000000260 41 1 0.000001509 0.000003057 0.000001026 42 1 0.000000701 0.000002331 0.000000923 43 1 -0.000000766 -0.000000593 -0.000000059 44 1 -0.000002642 -0.000001292 0.000000178 45 1 -0.000002205 -0.000000868 0.000000265 46 1 0.000003484 -0.000000220 -0.000001162 47 1 0.000003552 -0.000002307 -0.000002204 48 1 0.000003146 -0.000000810 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004905 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000035 Search for a local minimum. Step number 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 26 DE= 2.86D-11 DEPred=-5.44D-11 R=-5.26D-01 Trust test=-5.26D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00152 0.00246 0.00307 0.00355 0.00691 Eigenvalues --- 0.00943 0.01023 0.01253 0.01318 0.01615 Eigenvalues --- 0.01642 0.01807 0.01872 0.02096 0.02100 Eigenvalues --- 0.02151 0.02160 0.02188 0.02193 0.02200 Eigenvalues --- 0.02205 0.02211 0.02222 0.02229 0.02234 Eigenvalues --- 0.02246 0.02261 0.02272 0.02297 0.02365 Eigenvalues --- 0.02400 0.02487 0.02735 0.03460 0.04598 Eigenvalues --- 0.04737 0.04988 0.05085 0.05394 0.05573 Eigenvalues --- 0.05669 0.05939 0.06502 0.06864 0.07131 Eigenvalues --- 0.07487 0.08228 0.08607 0.09462 0.12648 Eigenvalues --- 0.14954 0.15599 0.15873 0.15979 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16012 0.16024 0.16126 0.16667 0.17262 Eigenvalues --- 0.18781 0.19403 0.21004 0.22013 0.22270 Eigenvalues --- 0.22792 0.22918 0.23301 0.23569 0.23984 Eigenvalues --- 0.24467 0.24600 0.24812 0.24963 0.25014 Eigenvalues --- 0.25129 0.25231 0.25819 0.25983 0.26921 Eigenvalues --- 0.28163 0.28980 0.29545 0.30675 0.31237 Eigenvalues --- 0.33152 0.33377 0.34415 0.34563 0.34626 Eigenvalues --- 0.34643 0.34764 0.34969 0.35372 0.35393 Eigenvalues --- 0.35475 0.35496 0.35534 0.35554 0.35598 Eigenvalues --- 0.35633 0.35856 0.36045 0.36192 0.36501 Eigenvalues --- 0.38883 0.39726 0.39796 0.42164 0.42514 Eigenvalues --- 0.43067 0.43488 0.45647 0.45808 0.46123 Eigenvalues --- 0.46640 0.46954 0.47020 0.47474 0.47721 Eigenvalues --- 0.48106 0.48425 0.49787 0.50818 0.52522 Eigenvalues --- 0.53124 0.53591 0.54075 0.56019 0.59970 Eigenvalues --- 0.65032 0.67665 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.80023507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79991 0.20009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83824 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 -0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 -0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 -0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 -0.00000 0.00000 0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 0.00000 1.91496 A34 1.92653 0.00000 -0.00000 0.00000 -0.00000 1.92653 A35 1.92804 0.00000 -0.00000 0.00000 0.00000 1.92804 A36 1.90126 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.183437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929922 6.648875 2 9 0 -2.037569 10.789938 2.893225 3 9 0 2.327135 9.578273 -0.075646 4 8 0 1.106920 8.410598 4.411571 5 7 0 1.141261 11.148671 5.065995 6 7 0 2.166203 10.869311 5.895506 7 7 0 2.746631 12.497972 4.439404 8 7 0 -0.478319 7.356341 6.487917 9 7 0 3.707272 4.247047 12.059644 10 6 0 3.101871 11.703096 5.483602 11 6 0 1.508017 12.114909 4.202005 12 6 0 -0.087011 10.386186 5.128830 13 6 0 -0.047949 9.169277 4.169091 14 6 0 -1.327992 8.296895 4.356261 15 6 0 -1.292880 7.067521 3.438567 16 6 0 -1.457411 7.850999 5.789335 17 6 0 -2.195854 7.247647 8.025643 18 6 0 -0.874418 7.014067 7.765970 19 6 0 2.936633 4.718699 11.336195 20 6 0 0.109128 6.433436 8.698340 21 6 0 -0.140613 6.390729 10.075611 22 6 0 0.781068 5.827105 10.943559 23 6 0 1.976457 5.303323 10.438316 24 6 0 2.241967 5.350224 9.066009 25 6 0 1.311256 5.912898 8.205222 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161511 9.374755 1.949901 28 6 0 1.245195 9.874592 0.659130 29 6 0 0.256637 10.669356 0.100957 30 6 0 -0.860706 10.970363 0.873273 31 6 0 -0.943755 10.468658 2.161022 32 1 0 4.072722 11.744252 5.955817 33 1 0 0.845892 12.498911 3.437781 34 1 0 1.017191 8.018946 5.297468 35 1 0 -2.197837 8.911696 4.109466 36 1 0 -2.752765 7.038205 8.926561 37 1 0 -1.053534 6.817892 10.477052 38 1 0 0.587996 5.797001 12.009901 39 1 0 3.171681 4.944665 8.683181 40 1 0 1.506372 5.947838 7.139671 41 1 0 1.959981 8.766587 2.354909 42 1 0 0.366801 11.039882 -0.911004 43 1 0 -1.666939 11.587385 0.494310 44 1 0 -0.928738 11.038041 4.887282 45 1 0 -0.183391 10.043591 6.160900 46 1 0 -0.398666 6.477200 3.647650 47 1 0 -2.175086 6.444808 3.602904 48 1 0 -1.273743 7.373825 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810727 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451606 3.867116 5.505354 2.815403 0.000000 6 N 5.960519 5.166401 6.111246 3.060950 1.347826 7 N 7.639472 5.310050 5.393171 4.404095 2.188708 8 N 2.556190 5.209862 7.475822 2.817029 4.361958 9 N 9.345987 12.642622 13.326365 9.087905 10.155194 10 C 7.238159 5.827329 6.001694 3.996201 2.079849 11 C 6.595552 4.004951 5.040216 3.731852 1.347073 12 C 4.076950 2.994265 5.793738 2.417205 1.447061 13 C 4.023604 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720599 3.835146 5.635430 2.917127 5.022883 16 C 1.736436 4.166701 7.190568 2.964317 4.260394 17 C 1.717912 6.238156 9.566615 5.032125 5.925693 18 C 2.540383 6.273258 8.849635 4.138598 5.333646 19 C 8.191569 11.527635 12.418416 8.057815 9.158782 20 C 3.985553 7.568803 9.580834 4.825054 6.040916 21 C 4.699343 8.633548 10.922373 6.141462 7.026910 22 C 6.073927 9.868248 11.742422 7.031891 7.936911 23 C 6.757824 10.155972 11.355244 6.836148 7.982949 24 C 6.292910 9.274060 10.072413 5.684894 7.129772 25 C 4.976891 7.950941 9.112615 4.546652 6.107124 26 C 5.236909 2.371300 3.619019 2.351410 2.971911 27 C 6.417845 3.623081 2.345834 2.644315 3.585698 28 C 7.574768 4.074994 1.341005 4.030286 4.588523 29 C 7.794422 3.615893 2.347044 4.940280 5.065956 30 C 6.857566 2.344731 3.605647 4.789937 4.649579 31 C 5.537859 1.354906 4.061304 3.675030 3.639860 32 H 8.034089 6.901149 6.642069 4.721645 3.120891 33 H 6.760398 3.395804 4.802955 4.210785 2.135760 34 H 4.205361 4.773924 5.746113 0.972757 3.140725 35 H 2.828369 2.243372 6.199586 3.356156 4.131414 36 H 2.455134 7.140599 10.644109 6.096373 6.852980 37 H 4.420621 8.617419 11.419635 6.632823 7.269960 38 H 6.775506 10.720858 12.782138 8.052005 8.784321 39 H 7.120268 9.737920 9.944879 5.875592 7.462997 40 H 4.914757 7.351038 8.118775 3.696928 5.610891 41 H 6.586723 4.512665 2.588674 2.254839 3.700624 42 H 8.827154 4.507285 2.583996 5.982534 6.027946 43 H 7.275877 2.555011 4.507107 5.755971 5.383193 44 H 4.111739 2.295066 6.112469 3.357627 2.080643 45 H 3.526779 3.830498 6.738974 2.718772 2.043214 46 H 4.207054 4.674919 5.559639 2.566786 5.119152 47 H 3.479378 4.404850 6.604569 3.910221 5.938444 48 H 4.615488 3.536420 4.889421 3.290638 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405707 0.000000 9 N 9.177466 11.272474 7.630926 0.000000 10 C 1.319218 1.359549 5.720200 9.960096 0.000000 11 C 2.202878 1.318052 5.640470 11.335012 2.086254 12 C 2.428617 3.600622 3.343681 10.006088 3.468298 13 C 3.282239 4.354647 2.974712 10.029500 4.250828 14 C 4.603911 5.853077 2.480029 10.054714 5.700595 15 C 5.696965 6.841719 3.169458 10.357585 6.707053 16 C 4.717209 6.410198 1.300509 8.887024 5.976552 17 C 6.056523 8.053271 2.307886 7.753945 7.374204 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247708 10.398024 6.490366 1.157463 9.113832 20 C 5.635994 7.865974 2.466337 5.387514 6.860055 21 C 6.546173 8.797808 3.730683 4.830940 7.734435 22 C 7.268100 9.521971 4.876204 3.507834 8.350121 23 C 7.187027 9.399101 5.083942 2.596179 8.171465 24 C 6.365387 8.529388 4.251002 3.510836 7.343845 25 C 5.534596 7.720420 2.869711 4.834514 6.643787 26 C 3.992310 4.266896 4.441663 11.393034 4.587090 27 C 4.337154 4.297059 5.230357 11.618142 4.655450 28 C 5.409006 4.840134 6.579274 12.950012 5.483266 29 C 6.104361 5.325977 7.232530 14.005825 6.175504 30 C 5.864743 5.297524 6.688169 13.827664 6.123238 31 C 4.876344 4.788328 5.350249 12.582655 5.378705 32 H 2.098565 2.150842 6.344200 9.674624 1.080385 33 H 3.230979 2.148501 6.123961 12.272623 3.147721 34 H 3.130888 4.877388 2.023058 8.196998 4.237157 35 H 5.105589 6.117025 3.321581 10.946899 6.145491 36 H 6.932598 8.954719 3.349821 7.703172 8.239656 37 H 6.911677 9.119088 4.066202 5.637297 8.128170 38 H 8.099685 10.338043 5.836170 3.483492 9.153911 39 H 6.624466 8.674258 4.894677 3.489131 7.477871 40 H 5.119006 7.192631 2.519457 5.651795 6.197675 41 H 4.123082 4.345938 5.001586 10.847173 4.440239 42 H 7.042408 6.034606 8.308233 15.017958 6.986519 43 H 6.661946 5.989369 7.432219 14.714608 6.902752 44 H 3.259394 3.979991 4.039780 10.911140 4.128402 45 H 2.504565 4.191965 2.723093 9.139604 3.742411 46 H 5.560759 6.838820 2.974281 9.622575 6.552440 47 H 6.609012 7.846261 3.468891 10.533221 7.683286 48 H 6.028155 6.827842 4.174217 11.317462 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956591 2.519847 1.506411 2.483349 17 C 7.213120 4.763314 4.814473 3.913881 4.678576 18 C 6.663065 4.352666 4.273818 3.671170 4.347917 19 C 10.375044 8.932760 8.948896 8.928044 9.261655 20 C 7.379231 5.329550 5.293732 4.938769 5.480228 21 C 8.365612 6.359024 6.528085 6.144452 6.770237 22 C 9.247350 7.439748 7.599395 7.344419 7.884466 23 C 9.247093 7.634399 7.638521 7.541369 7.924484 24 C 8.364101 6.803413 6.618813 6.603726 6.863844 25 C 7.384403 5.606214 5.361138 5.240570 5.552988 26 C 3.205702 2.504700 1.524033 2.531523 3.010245 27 C 3.563774 3.561937 2.535709 3.626290 3.682864 28 C 4.200007 4.691984 3.806509 4.772755 4.695395 29 C 4.524839 5.047553 4.346576 5.123206 5.149161 30 C 4.242792 4.364588 3.842772 4.415540 4.690381 31 C 3.589838 3.090096 2.554055 3.111795 3.649896 32 H 3.129051 4.453273 5.177143 6.603829 7.549705 33 H 1.081621 2.862440 3.524234 4.819369 5.837323 34 H 4.268239 2.617542 1.931585 2.542245 3.114025 35 H 4.899233 2.769261 2.166084 1.093398 2.161027 36 H 8.139325 5.721711 5.872906 4.949941 5.678927 37 H 8.602102 6.501566 6.806658 6.302925 7.046976 38 H 10.085913 8.298517 8.558912 8.276393 8.866774 39 H 8.617489 7.270669 6.970679 7.085671 7.207274 40 H 6.831007 5.126527 4.649509 4.615090 4.773643 41 H 3.850623 3.808926 2.735909 3.877730 3.826518 42 H 5.347982 6.092032 5.429414 6.175790 6.119882 43 H 4.909748 5.041610 4.687472 5.084966 5.407193 44 H 2.750822 1.091679 2.187204 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760032 4.183187 46 H 5.977166 4.191800 2.764450 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764881 10.338653 6.787229 27 C 4.890996 7.260243 6.598828 10.626967 7.436417 28 C 6.141499 8.544423 7.948744 11.976806 8.818225 29 C 6.575617 8.973486 8.566963 12.993201 9.585394 30 C 5.852705 8.172981 7.947436 12.766197 9.097030 31 C 4.503402 6.807087 6.584409 11.502314 7.754231 32 H 6.765168 7.987407 7.079937 8.921746 7.171909 33 H 5.695445 7.607658 7.195568 11.282190 8.062647 34 H 2.528595 4.285032 3.268252 7.144375 3.860615 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724066 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354898 9.899633 7.007736 42 H 7.641418 10.040513 9.645605 14.019816 10.659513 43 H 6.483963 8.708275 8.626724 13.635182 9.850062 44 H 3.354166 5.081533 4.947945 9.821591 6.066606 45 H 2.562937 3.917215 3.497397 8.054358 4.422373 46 H 2.755917 4.794819 4.180326 8.563308 5.076340 47 H 2.696833 4.495064 4.398512 9.429363 5.584015 48 H 3.437351 5.711756 5.402549 10.237546 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064665 7.974348 6.757401 27 C 8.753691 9.675560 9.449545 8.246408 7.150939 28 C 10.135476 11.061964 10.819599 9.598910 8.523079 29 C 10.860855 11.886314 11.773406 10.611638 9.455962 30 C 10.304106 11.426250 11.474096 10.408336 9.168033 31 C 8.939533 10.082261 10.184396 9.166571 7.897618 32 H 7.961476 8.409827 8.122358 7.342245 6.833023 33 H 9.074352 10.042604 10.102582 9.204874 8.143747 34 H 5.179020 6.061210 5.892632 4.777452 3.602352 35 H 6.795758 8.068049 8.396394 7.547401 6.171040 36 H 2.926239 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346642 9.153978 8.794086 7.535908 6.541448 42 H 11.940594 12.956671 12.818197 11.637407 10.501596 43 H 11.006191 12.180328 12.314505 11.298485 10.026346 44 H 7.009808 8.170421 8.493594 7.737338 6.503337 45 H 5.354455 6.448470 6.740280 6.029073 4.845188 46 H 6.433719 7.419210 7.289193 6.132016 4.900380 47 H 6.785126 7.937608 8.078437 7.110132 5.798175 48 H 7.830429 8.931637 8.923148 7.811612 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489721 6.288516 7.070877 7.125298 33 H 3.023683 3.474731 3.842837 3.850830 3.438843 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061893 36 H 7.288559 8.333956 9.611409 10.006650 9.159541 37 H 8.325743 9.173674 10.536563 11.145119 10.464835 38 H 10.067709 10.692654 12.078851 12.871387 12.364744 39 H 8.216009 8.306837 9.612539 10.720267 10.656633 40 H 5.950255 6.228676 7.581887 8.567267 8.372368 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015155 45 H 3.456324 4.470864 5.686729 6.108038 5.410791 46 H 3.350503 3.703017 4.814125 5.530157 5.300864 47 H 4.011209 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182463 3.949123 4.294571 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862880 4.853645 0.000000 35 H 2.791645 7.124064 4.752216 3.541858 0.000000 36 H 7.798271 8.806785 8.537936 5.323978 5.198300 37 H 9.082758 8.425503 9.243005 5.706008 6.799970 38 H 11.007772 9.174151 10.884087 7.083643 8.937509 39 H 9.486298 7.381380 9.486313 5.055302 8.092461 40 H 7.157365 6.448727 7.553594 2.814693 5.629188 41 H 3.371398 5.128032 4.042778 3.179069 4.515194 42 H 3.388392 7.834744 4.611965 6.934997 6.025916 43 H 2.133653 7.924417 3.976082 6.558098 4.528854 44 H 2.785123 5.162858 2.717445 3.615222 2.595563 45 H 4.093636 4.587898 3.808333 2.507210 3.089912 46 H 4.294057 7.284421 6.152559 2.665245 3.062199 47 H 4.448209 8.523814 6.767993 3.942092 2.518464 48 H 3.120804 7.771665 5.644178 3.757210 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879634 10.194099 7.491484 5.571809 42 H 11.069001 12.228261 13.945842 11.707578 9.593795 43 H 9.642454 11.080590 13.085187 11.601533 9.275517 44 H 5.970053 7.005053 8.972217 8.267497 6.075622 45 H 4.825236 5.458154 7.269069 6.604351 4.537453 46 H 5.807186 6.869181 8.447686 6.360236 4.012929 47 H 5.387686 6.975025 8.873098 7.526457 5.129213 48 H 6.709981 8.108905 9.924244 8.078608 5.685044 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488310 0.000000 45 H 4.550863 7.162900 6.057595 1.779488 0.000000 46 H 3.532094 6.495024 6.137269 4.755936 4.368285 47 H 4.903766 6.924685 6.030561 4.929583 4.843699 48 H 3.521080 5.198987 4.637153 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241686772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000005 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3572. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3572. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1362 733. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000004417 -0.000002182 2 9 -0.000001179 -0.000001882 -0.000000554 3 9 0.000001955 0.000004341 0.000001509 4 8 0.000000724 0.000001276 0.000000379 5 7 -0.000002981 0.000001274 0.000001265 6 7 -0.000002895 0.000001881 0.000002028 7 7 -0.000004309 0.000003191 0.000002795 8 7 0.000000841 -0.000001190 -0.000000957 9 7 0.000001299 0.000001664 0.000000453 10 6 -0.000003743 0.000003286 0.000002715 11 6 -0.000003439 0.000001937 0.000001956 12 6 -0.000002145 -0.000000468 0.000000426 13 6 -0.000000022 0.000000055 -0.000000016 14 6 0.000000935 -0.000001539 -0.000000966 15 6 0.000002892 -0.000001207 -0.000001469 16 6 0.000000478 -0.000002207 -0.000001365 17 6 -0.000000002 -0.000003987 -0.000001987 18 6 0.000000406 -0.000002319 -0.000001020 19 6 0.000000866 0.000001083 -0.000000089 20 6 0.000000634 -0.000001436 -0.000000951 21 6 -0.000000156 -0.000002278 -0.000000997 22 6 0.000000221 -0.000001571 -0.000000766 23 6 0.000001033 0.000000120 -0.000000137 24 6 0.000001663 0.000001009 0.000000178 25 6 0.000001564 0.000000164 -0.000000334 26 6 0.000000250 0.000000636 0.000000226 27 6 0.000000977 0.000002238 0.000000796 28 6 0.000001165 0.000002799 0.000001057 29 6 0.000000581 0.000001840 0.000000705 30 6 -0.000000256 0.000000257 0.000000204 31 6 -0.000000384 -0.000000356 0.000000004 32 1 -0.000004109 0.000004239 0.000003320 33 1 -0.000003504 0.000001298 0.000001804 34 1 0.000000714 0.000000866 0.000000228 35 1 0.000000343 -0.000002534 -0.000001320 36 1 -0.000000244 -0.000004942 -0.000002317 37 1 -0.000000927 -0.000003467 -0.000001426 38 1 -0.000000588 -0.000002063 -0.000000880 39 1 0.000002355 0.000002267 0.000000350 40 1 0.000002088 0.000000817 -0.000000277 41 1 0.000001498 0.000003043 0.000001011 42 1 0.000000702 0.000002336 0.000000922 43 1 -0.000000757 -0.000000575 -0.000000055 44 1 -0.000002621 -0.000001286 0.000000182 45 1 -0.000002190 -0.000000852 0.000000261 46 1 0.000003475 -0.000000221 -0.000001171 47 1 0.000003544 -0.000002315 -0.000002205 48 1 0.000003143 -0.000000805 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004942 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000090 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 27 DE= -3.46D-11 DEPred=-4.18D-12 R= 8.26D+00 Trust test= 8.26D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00051 0.00285 0.00347 0.00384 0.00667 Eigenvalues --- 0.00989 0.01073 0.01244 0.01457 0.01624 Eigenvalues --- 0.01666 0.01816 0.01881 0.02090 0.02101 Eigenvalues --- 0.02151 0.02160 0.02188 0.02193 0.02204 Eigenvalues --- 0.02209 0.02212 0.02222 0.02232 0.02234 Eigenvalues --- 0.02250 0.02260 0.02272 0.02294 0.02366 Eigenvalues --- 0.02445 0.02484 0.02771 0.03474 0.04552 Eigenvalues --- 0.04685 0.05003 0.05182 0.05407 0.05576 Eigenvalues --- 0.05671 0.05956 0.06507 0.06950 0.07454 Eigenvalues --- 0.07858 0.08208 0.08763 0.09500 0.12659 Eigenvalues --- 0.15255 0.15527 0.15944 0.15956 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16020 0.16036 0.16228 0.16760 0.17020 Eigenvalues --- 0.18813 0.19834 0.21355 0.22017 0.22158 Eigenvalues --- 0.22578 0.22943 0.23406 0.23615 0.24034 Eigenvalues --- 0.24525 0.24672 0.24842 0.24974 0.25030 Eigenvalues --- 0.25154 0.25303 0.25952 0.26476 0.27045 Eigenvalues --- 0.28464 0.29006 0.29563 0.30802 0.31898 Eigenvalues --- 0.33294 0.33506 0.33665 0.34475 0.34589 Eigenvalues --- 0.34641 0.34733 0.34971 0.35356 0.35433 Eigenvalues --- 0.35490 0.35516 0.35534 0.35563 0.35614 Eigenvalues --- 0.35667 0.35871 0.36060 0.36191 0.36328 Eigenvalues --- 0.38511 0.38967 0.40077 0.42100 0.42537 Eigenvalues --- 0.42988 0.43653 0.45806 0.45981 0.46609 Eigenvalues --- 0.46780 0.46984 0.47165 0.47459 0.47831 Eigenvalues --- 0.48096 0.48691 0.49854 0.51032 0.52694 Eigenvalues --- 0.53383 0.53744 0.54092 0.56339 0.60118 Eigenvalues --- 0.64999 0.67440 1.29723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.88122558D-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: 0.29953 0.70047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.109563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929912 6.648871 2 9 0 -2.037567 10.789942 2.893230 3 9 0 2.327132 9.578273 -0.075648 4 8 0 1.106919 8.410593 4.411568 5 7 0 1.141266 11.148667 5.065995 6 7 0 2.166211 10.869303 5.895500 7 7 0 2.746633 12.497970 4.439402 8 7 0 -0.478320 7.356341 6.487917 9 7 0 3.707274 4.247060 12.059650 10 6 0 3.101877 11.703090 5.483596 11 6 0 1.508018 12.114908 4.202007 12 6 0 -0.087007 10.386182 5.128832 13 6 0 -0.047948 9.169275 4.169091 14 6 0 -1.327993 8.296895 4.356261 15 6 0 -1.292883 7.067522 3.438564 16 6 0 -1.457412 7.850997 5.789334 17 6 0 -2.195857 7.247638 8.025639 18 6 0 -0.874420 7.014063 7.765969 19 6 0 2.936634 4.718710 11.336199 20 6 0 0.109127 6.433436 8.698340 21 6 0 -0.140617 6.390726 10.075610 22 6 0 0.781065 5.827106 10.943560 23 6 0 1.976457 5.303329 10.438319 24 6 0 2.241970 5.350232 9.066012 25 6 0 1.311258 5.912903 8.205224 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161509 9.374755 1.949899 28 6 0 1.245193 9.874593 0.659130 29 6 0 0.256636 10.669360 0.100959 30 6 0 -0.860705 10.970368 0.873277 31 6 0 -0.943754 10.468661 2.161026 32 1 0 4.072730 11.744244 5.955807 33 1 0 0.845890 12.498913 3.437787 34 1 0 1.017192 8.018941 5.297466 35 1 0 -2.197837 8.911698 4.109467 36 1 0 -2.752769 7.038192 8.926556 37 1 0 -1.053541 6.817885 10.477050 38 1 0 0.587991 5.797001 12.009901 39 1 0 3.171687 4.944678 8.683186 40 1 0 1.506376 5.947845 7.139673 41 1 0 1.959979 8.766583 2.354905 42 1 0 0.366799 11.039888 -0.911001 43 1 0 -1.666938 11.587393 0.494316 44 1 0 -0.928734 11.038038 4.887287 45 1 0 -0.183384 10.043585 6.160902 46 1 0 -0.398671 6.477199 3.647646 47 1 0 -2.175091 6.444811 3.602901 48 1 0 -1.273747 7.373828 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670114 4.225452 4.794529 0.000000 5 N 5.451614 3.867113 5.505353 2.815405 0.000000 6 N 5.960530 5.166398 6.111241 3.060949 1.347826 7 N 7.639479 5.310045 5.393171 4.404099 2.188708 8 N 2.556190 5.209860 7.475823 2.817030 4.361956 9 N 9.345987 12.642616 13.326368 9.087904 10.155185 10 C 7.238169 5.827325 6.001690 3.996203 2.079849 11 C 6.595558 4.004947 5.040218 3.731856 1.347073 12 C 4.076956 2.994265 5.793738 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438193 3.838432 15 C 3.720595 3.835147 5.635429 2.917127 5.022883 16 C 1.736436 4.166701 7.190568 2.964318 4.260396 17 C 1.717912 6.238157 9.566616 5.032127 5.925699 18 C 2.540383 6.273257 8.849636 4.138599 5.333647 19 C 8.191568 11.527630 12.418418 8.057814 9.158775 20 C 3.985553 7.568800 9.580836 4.825054 6.040914 21 C 4.699343 8.633545 10.922375 6.141464 7.026910 22 C 6.073926 9.868244 11.742424 7.031892 7.936909 23 C 6.757824 10.155968 11.355247 6.836147 7.982943 24 C 6.292911 9.274056 10.072415 5.684892 7.129764 25 C 4.976891 7.950938 9.112616 4.546651 6.107117 26 C 5.236910 2.371300 3.619019 2.351410 2.971910 27 C 6.417846 3.623081 2.345834 2.644315 3.585698 28 C 7.574769 4.074994 1.341005 4.030286 4.588521 29 C 7.794422 3.615893 2.347044 4.940280 5.065954 30 C 6.857567 2.344731 3.605647 4.789937 4.649576 31 C 5.537860 1.354906 4.061304 3.675030 3.639857 32 H 8.034100 6.901145 6.642063 4.721646 3.120891 33 H 6.760402 3.395799 4.802962 4.210789 2.135760 34 H 4.205364 4.773923 5.746113 0.972757 3.140725 35 H 2.828369 2.243372 6.199585 3.356156 4.131414 36 H 2.455134 7.140600 10.644110 6.096375 6.852988 37 H 4.420620 8.617417 11.419638 6.632826 7.269963 38 H 6.775505 10.720854 12.782141 8.052007 8.784320 39 H 7.120268 9.737916 9.944880 5.875589 7.462985 40 H 4.914757 7.351035 8.118776 3.696925 5.610882 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827154 4.507285 2.583996 5.982534 6.027944 43 H 7.275878 2.555011 4.507107 5.755971 5.383190 44 H 4.111743 2.295066 6.112471 3.357627 2.080643 45 H 3.526788 3.830499 6.738974 2.718771 2.043214 46 H 4.207050 4.674920 5.559638 2.566786 5.119153 47 H 3.479372 4.404851 6.604568 3.910221 5.938444 48 H 4.615484 3.536421 4.889419 3.290638 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405707 0.000000 9 N 9.177457 11.272467 7.630926 0.000000 10 C 1.319218 1.359549 5.720201 9.960088 0.000000 11 C 2.202878 1.318052 5.640469 11.335004 2.086254 12 C 2.428617 3.600622 3.343677 10.006079 3.468298 13 C 3.282238 4.354648 2.974711 10.029497 4.250828 14 C 4.603911 5.853077 2.480029 10.054714 5.700596 15 C 5.696965 6.841720 3.169461 10.357592 6.707053 16 C 4.717212 6.410200 1.300509 8.887024 5.976555 17 C 6.056533 8.053278 2.307886 7.753945 7.374213 18 C 5.254233 7.365548 1.381110 6.861773 6.557982 19 C 8.247700 10.398019 6.490366 1.157463 9.113826 20 C 5.635994 7.865975 2.466337 5.387514 6.860057 21 C 6.546176 8.797811 3.730683 4.830940 7.734440 22 C 7.268101 9.521972 4.876204 3.507834 8.350123 23 C 7.187021 9.399097 5.083942 2.596179 8.171461 24 C 6.365378 8.529382 4.251003 3.510836 7.343837 25 C 5.534588 7.720416 2.869712 4.834514 6.643781 26 C 3.992307 4.266895 4.441662 11.393032 4.587087 27 C 4.337150 4.297059 5.230357 11.618142 4.655447 28 C 5.409001 4.840133 6.579274 12.950012 5.483261 29 C 6.104356 5.325973 7.232530 14.005825 6.175498 30 C 5.864738 5.297519 6.688168 13.827662 6.123233 31 C 4.876340 4.788324 5.350248 12.582652 5.378700 32 H 2.098565 2.150842 6.344201 9.674617 1.080385 33 H 3.230979 2.148501 6.123959 12.272616 3.147721 34 H 3.130887 4.877390 2.023059 8.196997 4.237158 35 H 5.105589 6.117024 3.321580 10.946898 6.145491 36 H 6.932609 8.954727 3.349821 7.703172 8.239667 37 H 6.911685 9.119094 4.066202 5.637297 8.128179 38 H 8.099687 10.338045 5.836170 3.483492 9.153915 39 H 6.624451 8.674248 4.894678 3.489131 7.477859 40 H 5.118994 7.192624 2.519458 5.651795 6.197666 41 H 4.123078 4.345941 5.001586 10.847175 4.440238 42 H 7.042403 6.034602 8.308233 15.017958 6.986513 43 H 6.661942 5.989362 7.432218 14.714604 6.902746 44 H 3.259394 3.979991 4.039775 10.911129 4.128402 45 H 2.504565 4.191965 2.723088 9.139592 3.742411 46 H 5.560759 6.838823 2.974285 9.622584 6.552441 47 H 6.609012 7.846262 3.468895 10.533230 7.683287 48 H 6.028154 6.827842 4.174220 11.317468 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956592 2.519848 1.506411 2.483349 17 C 7.213125 4.763318 4.814475 3.913881 4.678575 18 C 6.663066 4.352665 4.273818 3.671171 4.347919 19 C 10.375037 8.932751 8.948894 8.928045 9.261662 20 C 7.379230 5.329545 5.293731 4.938769 5.480232 21 C 8.365612 6.359021 6.528085 6.144452 6.770240 22 C 9.247349 7.439743 7.599394 7.344419 7.884470 23 C 9.247088 7.634391 7.638519 7.541370 7.924490 24 C 8.364095 6.803404 6.618811 6.603727 6.863851 25 C 7.384398 5.606207 5.361135 5.240571 5.552994 26 C 3.205701 2.504700 1.524033 2.531523 3.010245 27 C 3.563776 3.561937 2.535709 3.626290 3.682864 28 C 4.200008 4.691984 3.806509 4.772755 4.695395 29 C 4.524838 5.047553 4.346576 5.123205 5.149161 30 C 4.242789 4.364588 3.842772 4.415539 4.690381 31 C 3.589835 3.090096 2.554055 3.111794 3.649896 32 H 3.129051 4.453273 5.177143 6.603830 7.549705 33 H 1.081621 2.862440 3.524236 4.819368 5.837324 34 H 4.268241 2.617541 1.931585 2.542246 3.114027 35 H 4.899232 2.769261 2.166084 1.093398 2.161026 36 H 8.139331 5.721715 5.872908 4.949941 5.678924 37 H 8.602104 6.501566 6.806658 6.302924 7.046977 38 H 10.085912 8.298513 8.558911 8.276393 8.866777 39 H 8.617480 7.270658 6.970676 7.085672 7.207282 40 H 6.831000 5.126518 4.649505 4.615092 4.773651 41 H 3.850627 3.808926 2.735909 3.877729 3.826517 42 H 5.347980 6.092032 5.429414 6.175789 6.119882 43 H 4.909744 5.041610 4.687472 5.084966 5.407193 44 H 2.750822 1.091679 2.187205 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760033 4.183188 46 H 5.977168 4.191800 2.764450 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456649 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237670 5.764881 10.338651 6.787229 27 C 4.890996 7.260244 6.598828 10.626968 7.436418 28 C 6.141499 8.544424 7.948745 11.976807 8.818226 29 C 6.575617 8.973487 8.566963 12.993200 9.585394 30 C 5.852704 8.172982 7.947435 12.766195 9.097029 31 C 4.503402 6.807088 6.584409 11.502311 7.754230 32 H 6.765172 7.987418 7.079943 8.921741 7.171912 33 H 5.695445 7.607661 7.195568 11.282184 8.062645 34 H 2.528597 4.285035 3.268254 7.144374 3.860616 35 H 2.120205 4.255056 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600786 2.148847 41 H 4.930736 7.192731 6.354900 9.899635 7.007738 42 H 7.641417 10.040513 9.645605 14.019816 10.659513 43 H 6.483963 8.708275 8.626724 13.635179 9.850060 44 H 3.354164 5.081534 4.947942 9.821580 6.066600 45 H 2.562938 3.917220 3.497395 8.054347 4.422367 46 H 2.755917 4.794818 4.180328 8.563317 5.076345 47 H 2.696833 4.495061 4.398514 9.429372 5.584019 48 H 3.437351 5.711754 5.402550 10.237552 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064664 7.974347 6.757399 27 C 8.753692 9.675561 9.449546 8.246408 7.150939 28 C 10.135477 11.061965 10.819600 9.598910 8.523079 29 C 10.860856 11.886314 11.773406 10.611638 9.455962 30 C 10.304105 11.426248 11.474094 10.408334 9.168032 31 C 8.939532 10.082259 10.184394 9.166569 7.897616 32 H 7.961483 8.409831 8.122355 7.342237 6.833018 33 H 9.074350 10.042601 10.102576 9.204868 8.143742 34 H 5.179022 6.061211 5.892632 4.777450 3.602350 35 H 6.795757 8.068047 8.396393 7.547401 6.171040 36 H 2.926239 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794088 7.535909 6.541449 42 H 11.940594 12.956671 12.818197 11.637407 10.501596 43 H 11.006189 12.180325 12.314503 11.298483 10.026344 44 H 7.009802 8.170414 8.493584 7.737327 6.503328 45 H 5.354451 6.448463 6.740270 6.029061 4.845177 46 H 6.433723 7.419216 7.289201 6.132025 4.900388 47 H 6.785129 7.937613 8.078445 7.110141 5.798183 48 H 7.830432 8.931640 8.923153 7.811618 6.529227 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559449 5.489716 6.288510 7.070870 7.125291 33 H 3.023685 3.474736 3.842842 3.850832 3.438841 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288560 8.333957 9.611410 10.006651 9.159542 37 H 8.325743 9.173676 10.536565 11.145120 10.464834 38 H 10.067709 10.692656 12.078853 12.871387 12.364742 39 H 8.216006 8.306836 9.612539 10.720267 10.656631 40 H 5.950253 6.228676 7.581887 8.567267 8.372367 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894577 4.944691 4.015157 45 H 3.456324 4.470863 5.686729 6.108038 5.410791 46 H 3.350503 3.703017 4.814125 5.530156 5.300864 47 H 4.011209 4.738131 5.668115 6.001975 5.446019 48 H 2.670071 3.182462 3.949122 4.294570 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418145 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862880 4.853647 0.000000 35 H 2.791645 7.124064 4.752214 3.541859 0.000000 36 H 7.798272 8.806799 8.537939 5.323981 5.198300 37 H 9.082757 8.425515 9.243004 5.706011 6.799969 38 H 11.007770 9.174157 10.884084 7.083645 8.937507 39 H 9.486296 7.381366 9.486305 5.055298 8.092461 40 H 7.157363 6.448717 7.553588 2.814689 5.629189 41 H 3.371398 5.128029 4.042785 3.179069 4.515194 42 H 3.388392 7.834736 4.611967 6.934997 6.025915 43 H 2.133653 7.924410 3.976078 6.558098 4.528853 44 H 2.785124 5.162858 2.717443 3.615220 2.595563 45 H 4.093637 4.587899 3.808332 2.507207 3.089914 46 H 4.294057 7.284422 6.152561 2.665247 3.062199 47 H 4.448209 8.523815 6.767994 3.942094 2.518464 48 H 3.120804 7.771664 5.644179 3.757212 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879637 10.194102 7.491483 5.571808 42 H 11.069002 12.228261 13.945842 11.707578 9.593795 43 H 9.642454 11.080588 13.085184 11.601531 9.275516 44 H 5.970055 7.005049 8.972210 8.267486 6.075613 45 H 4.825242 5.458154 7.269064 6.604337 4.537441 46 H 5.807184 6.869184 8.447692 6.360246 4.012939 47 H 5.387682 6.975026 8.873102 7.526468 5.129223 48 H 6.709979 8.108906 9.924247 8.078616 5.685051 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941259 4.488311 0.000000 45 H 4.550862 7.162900 6.057596 1.779488 0.000000 46 H 3.532093 6.495024 6.137269 4.755936 4.368285 47 H 4.903766 6.924684 6.030561 4.929583 4.843701 48 H 3.521079 5.198987 4.637153 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242159448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000006 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3026 2459. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000004359 -0.000002095 2 9 -0.000001221 -0.000001887 -0.000000557 3 9 0.000001968 0.000004361 0.000001533 4 8 0.000000764 0.000001266 0.000000418 5 7 -0.000002919 0.000000971 0.000001481 6 7 -0.000003090 0.000002130 0.000001807 7 7 -0.000003919 0.000003176 0.000002863 8 7 0.000000806 -0.000001360 -0.000000886 9 7 0.000001211 0.000001649 0.000000368 10 6 -0.000003800 0.000003335 0.000002760 11 6 -0.000003637 0.000001773 0.000002080 12 6 -0.000001907 -0.000000366 0.000000414 13 6 -0.000000085 0.000000040 0.000000028 14 6 0.000000947 -0.000001594 -0.000001076 15 6 0.000002892 -0.000001188 -0.000001440 16 6 0.000000677 -0.000002281 -0.000001189 17 6 0.000000002 -0.000003898 -0.000001898 18 6 0.000000458 -0.000002238 -0.000001366 19 6 0.000001295 0.000000864 0.000000313 20 6 0.000000592 -0.000001435 -0.000000840 21 6 -0.000000146 -0.000002210 -0.000001051 22 6 -0.000000074 -0.000001387 -0.000000716 23 6 0.000000890 0.000000184 -0.000000237 24 6 0.000001688 0.000000968 -0.000000125 25 6 0.000001487 0.000000183 -0.000000420 26 6 0.000000203 0.000000637 0.000000246 27 6 0.000001067 0.000002232 0.000000774 28 6 0.000001132 0.000002828 0.000001009 29 6 0.000000570 0.000001834 0.000000721 30 6 -0.000000237 0.000000211 0.000000198 31 6 -0.000000417 -0.000000305 -0.000000076 32 1 -0.000004118 0.000004268 0.000003320 33 1 -0.000003599 0.000001377 0.000001632 34 1 0.000000674 0.000000875 0.000000215 35 1 0.000000311 -0.000002504 -0.000001342 36 1 -0.000000241 -0.000004908 -0.000002329 37 1 -0.000000866 -0.000003457 -0.000001425 38 1 -0.000000549 -0.000002063 -0.000000810 39 1 0.000002405 0.000002193 0.000000353 40 1 0.000002083 0.000000787 -0.000000246 41 1 0.000001519 0.000003050 0.000001035 42 1 0.000000701 0.000002328 0.000000933 43 1 -0.000000763 -0.000000595 -0.000000056 44 1 -0.000002685 -0.000001273 0.000000141 45 1 -0.000002225 -0.000000877 0.000000260 46 1 0.000003488 -0.000000218 -0.000001160 47 1 0.000003543 -0.000002313 -0.000002201 48 1 0.000003149 -0.000000806 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001862 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 0.000000033 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 28 DE= -9.09D-12 DEPred=-1.11D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00260 0.00295 0.00378 0.00651 Eigenvalues --- 0.00949 0.01014 0.01266 0.01341 0.01616 Eigenvalues --- 0.01644 0.01810 0.01877 0.02097 0.02101 Eigenvalues --- 0.02151 0.02160 0.02188 0.02195 0.02199 Eigenvalues --- 0.02205 0.02211 0.02223 0.02228 0.02234 Eigenvalues --- 0.02251 0.02263 0.02272 0.02294 0.02361 Eigenvalues --- 0.02403 0.02487 0.02732 0.03470 0.04581 Eigenvalues --- 0.04763 0.05022 0.05169 0.05404 0.05573 Eigenvalues --- 0.05669 0.05943 0.06483 0.06881 0.07239 Eigenvalues --- 0.07534 0.08237 0.08585 0.09485 0.12641 Eigenvalues --- 0.15125 0.15545 0.15885 0.15971 0.15985 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16009 0.16024 0.16158 0.16651 0.17282 Eigenvalues --- 0.18789 0.19510 0.21026 0.22012 0.22248 Eigenvalues --- 0.22768 0.22892 0.23339 0.23562 0.23936 Eigenvalues --- 0.24568 0.24620 0.24778 0.24970 0.25016 Eigenvalues --- 0.25133 0.25242 0.25859 0.26022 0.26831 Eigenvalues --- 0.28384 0.28978 0.29515 0.30685 0.31734 Eigenvalues --- 0.33166 0.33403 0.33473 0.34498 0.34587 Eigenvalues --- 0.34634 0.34724 0.34945 0.35350 0.35398 Eigenvalues --- 0.35482 0.35505 0.35536 0.35559 0.35599 Eigenvalues --- 0.35642 0.35885 0.36057 0.36133 0.36300 Eigenvalues --- 0.38881 0.38954 0.40028 0.42206 0.42522 Eigenvalues --- 0.43086 0.43552 0.45779 0.45906 0.46067 Eigenvalues --- 0.46641 0.46966 0.47116 0.47491 0.47729 Eigenvalues --- 0.48105 0.48660 0.49749 0.50840 0.52358 Eigenvalues --- 0.53176 0.53602 0.54184 0.55971 0.59778 Eigenvalues --- 0.64965 0.66695 1.29683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.37504677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.87993 0.12007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 -0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 -0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 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0.00000 3.13863 D97 -0.00035 -0.00000 -0.00000 0.00000 0.00000 -0.00035 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10695 0.00000 0.00000 0.00000 0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 -0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 -0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.405188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929915 6.648873 2 9 0 -2.037571 10.789940 2.893224 3 9 0 2.327133 9.578270 -0.075647 4 8 0 1.106917 8.410599 4.411571 5 7 0 1.141264 11.148668 5.065997 6 7 0 2.166200 10.869308 5.895515 7 7 0 2.746643 12.497958 4.439408 8 7 0 -0.478320 7.356344 6.487917 9 7 0 3.707278 4.247056 12.059643 10 6 0 3.101874 11.703087 5.483613 11 6 0 1.508028 12.114900 4.202004 12 6 0 -0.087012 10.386188 5.128829 13 6 0 -0.047951 9.169279 4.169091 14 6 0 -1.327994 8.296898 4.356262 15 6 0 -1.292884 7.067524 3.438566 16 6 0 -1.457412 7.851000 5.789335 17 6 0 -2.195856 7.247641 8.025641 18 6 0 -0.874419 7.014066 7.765969 19 6 0 2.936637 4.718707 11.336194 20 6 0 0.109129 6.433438 8.698339 21 6 0 -0.140616 6.390723 10.075609 22 6 0 0.781067 5.827101 10.943558 23 6 0 1.976460 5.303328 10.438315 24 6 0 2.241973 5.350236 9.066009 25 6 0 1.311261 5.912909 8.205222 26 6 0 0.046131 9.669476 2.732557 27 6 0 1.161509 9.374755 1.949900 28 6 0 1.245193 9.874590 0.659129 29 6 0 0.256635 10.669355 0.100956 30 6 0 -0.860707 10.970363 0.873272 31 6 0 -0.943757 10.468659 2.161022 32 1 0 4.072722 11.744241 5.955833 33 1 0 0.845910 12.498901 3.437774 34 1 0 1.017189 8.018947 5.297469 35 1 0 -2.197839 8.911700 4.109468 36 1 0 -2.752767 7.038196 8.926558 37 1 0 -1.053541 6.817879 10.477050 38 1 0 0.587992 5.796992 12.009899 39 1 0 3.171691 4.944685 8.683181 40 1 0 1.506379 5.947854 7.139672 41 1 0 1.959978 8.766586 2.354908 42 1 0 0.366799 11.039881 -0.911005 43 1 0 -1.666940 11.587386 0.494309 44 1 0 -0.928736 11.038046 4.887278 45 1 0 -0.183396 10.043594 6.160899 46 1 0 -0.398670 6.477203 3.647648 47 1 0 -2.175090 6.444811 3.602905 48 1 0 -1.273750 7.373828 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810732 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451612 3.867120 5.505356 2.815400 0.000000 6 N 5.960520 5.166405 6.111257 3.060951 1.347826 7 N 7.639478 5.310058 5.393170 4.404088 2.188708 8 N 2.556190 5.209862 7.475821 2.817028 4.361952 9 N 9.345987 12.642621 13.326362 9.087903 10.155184 10 C 7.238161 5.827336 6.001703 3.996198 2.079849 11 C 6.595560 4.004959 5.040210 3.731844 1.347073 12 C 4.076957 2.994265 5.793738 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838431 15 C 3.720595 3.835144 5.635429 2.917128 5.022882 16 C 1.736436 4.166702 7.190567 2.964316 4.260393 17 C 1.717912 6.238160 9.566615 5.032125 5.925696 18 C 2.540383 6.273260 8.849634 4.138597 5.333644 19 C 8.191569 11.527634 12.418412 8.057812 9.158774 20 C 3.985553 7.568804 9.580832 4.825052 6.040911 21 C 4.699343 8.633551 10.922373 6.141463 7.026910 22 C 6.073927 9.868250 11.742422 7.031891 7.936910 23 C 6.757824 10.155971 11.355241 6.836145 7.982942 24 C 6.292911 9.274057 10.072407 5.684889 7.129759 25 C 4.976891 7.950939 9.112610 4.546647 6.107111 26 C 5.236911 2.371300 3.619019 2.351410 2.971913 27 C 6.417846 3.623081 2.345834 2.644315 3.585700 28 C 7.574770 4.074994 1.341005 4.030287 4.588525 29 C 7.794424 3.615893 2.347044 4.940280 5.065960 30 C 6.857569 2.344731 3.605647 4.789937 4.649583 31 C 5.537862 1.354906 4.061305 3.675030 3.639864 32 H 8.034089 6.901155 6.642083 4.721643 3.120891 33 H 6.760410 3.395813 4.802940 4.210774 2.135760 34 H 4.205361 4.773923 5.746113 0.972757 3.140721 35 H 2.828369 2.243373 6.199587 3.356156 4.131415 36 H 2.455134 7.140603 10.644109 6.096373 6.852984 37 H 4.420621 8.617424 11.419638 6.632826 7.269965 38 H 6.775506 10.720861 12.782140 8.052007 8.784322 39 H 7.120268 9.737916 9.944871 5.875585 7.462979 40 H 4.914757 7.351033 8.118767 3.696919 5.610873 41 H 6.586724 4.512665 2.588674 2.254840 3.700624 42 H 8.827156 4.507285 2.583996 5.982534 6.027950 43 H 7.275881 2.555011 4.507107 5.755971 5.383198 44 H 4.111751 2.295065 6.112466 3.357627 2.080643 45 H 3.526783 3.830496 6.738975 2.718774 2.043214 46 H 4.207051 4.674917 5.559635 2.566787 5.119151 47 H 3.479372 4.404849 6.604568 3.910222 5.938444 48 H 4.615484 3.536417 4.889421 3.290640 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436816 6.405699 0.000000 9 N 9.177452 11.272453 7.630926 0.000000 10 C 1.319218 1.359549 5.720191 9.960075 0.000000 11 C 2.202878 1.318052 5.640464 11.334998 2.086254 12 C 2.428616 3.600623 3.343680 10.006086 3.468298 13 C 3.282241 4.354645 2.974711 10.029499 4.250829 14 C 4.603910 5.853076 2.480029 10.054714 5.700594 15 C 5.696966 6.841716 3.169460 10.357588 6.707052 16 C 4.717205 6.410196 1.300509 8.887024 5.976548 17 C 6.056520 8.053273 2.307886 7.753946 7.374201 18 C 5.254222 7.365540 1.381110 6.861773 6.557970 19 C 8.247694 10.398005 6.490366 1.157463 9.113812 20 C 5.635984 7.865964 2.466337 5.387514 6.860043 21 C 6.546167 8.797804 3.730684 4.830941 7.734428 22 C 7.268093 9.521964 4.876204 3.507835 8.350110 23 C 7.187014 9.399084 5.083942 2.596179 8.171447 24 C 6.365369 8.529365 4.251002 3.510837 7.343820 25 C 5.534579 7.720399 2.869711 4.834514 6.643765 26 C 3.992317 4.266898 4.441662 11.393032 4.587095 27 C 4.337162 4.297058 5.230356 11.618139 4.655456 28 C 5.409016 4.840136 6.579273 12.950009 5.483275 29 C 6.104371 5.325983 7.232529 14.005823 6.175515 30 C 5.864751 5.297532 6.688168 13.827662 6.123249 31 C 4.876350 4.788335 5.350249 12.582654 5.378712 32 H 2.098565 2.150842 6.344189 9.674598 1.080385 33 H 3.230979 2.148501 6.123957 12.272611 3.147721 34 H 3.130885 4.877379 2.023056 8.196996 4.237150 35 H 5.105588 6.117027 3.321581 10.946899 6.145492 36 H 6.932596 8.954722 3.349821 7.703172 8.239654 37 H 6.911677 9.119092 4.066203 5.637298 8.128170 38 H 8.099680 10.338040 5.836170 3.483493 9.153904 39 H 6.624443 8.674227 4.894677 3.489131 7.477840 40 H 5.118984 7.192604 2.519456 5.651795 6.197647 41 H 4.123090 4.345932 5.001584 10.847170 4.440243 42 H 7.042418 6.034614 8.308232 15.017955 6.986531 43 H 6.661954 5.989380 7.432219 14.714606 6.902763 44 H 3.259392 3.979993 4.039783 10.911140 4.128402 45 H 2.504562 4.191965 2.723092 9.139605 3.742410 46 H 5.560761 6.838815 2.974284 9.622579 6.552438 47 H 6.609011 7.846259 3.468893 10.533224 7.683285 48 H 6.028159 6.827842 4.174219 11.317465 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956593 2.519848 1.506411 2.483348 17 C 7.213125 4.763320 4.814475 3.913881 4.678574 18 C 6.663063 4.352668 4.273819 3.671171 4.347918 19 C 10.375031 8.932758 8.948895 8.928045 9.261658 20 C 7.379225 5.329550 5.293731 4.938769 5.480229 21 C 8.365612 6.359029 6.528087 6.144453 6.770238 22 C 9.247348 7.439751 7.599396 7.344420 7.884467 23 C 9.247082 7.634397 7.638520 7.541369 7.924487 24 C 8.364084 6.803408 6.618810 6.603726 6.863848 25 C 7.384387 5.606209 5.361134 5.240569 5.552991 26 C 3.205701 2.504700 1.524033 2.531523 3.010244 27 C 3.563769 3.561936 2.535709 3.626290 3.682864 28 C 4.200004 4.691984 3.806509 4.772755 4.695394 29 C 4.524841 5.047553 4.346576 5.123206 5.149159 30 C 4.242797 4.364588 3.842772 4.415540 4.690380 31 C 3.589842 3.090096 2.554055 3.111794 3.649894 32 H 3.129051 4.453272 5.177145 6.603828 7.549705 33 H 1.081621 2.862441 3.524229 4.819368 5.837319 34 H 4.268231 2.617542 1.931585 2.542245 3.114026 35 H 4.899236 2.769260 2.166084 1.093398 2.161027 36 H 8.139332 5.721717 5.872908 4.949941 5.678924 37 H 8.602109 6.501575 6.806662 6.302926 7.046976 38 H 10.085914 8.298522 8.558914 8.276394 8.866774 39 H 8.617465 7.270661 6.970674 7.085670 7.207278 40 H 6.830985 5.126518 4.649502 4.615089 4.773648 41 H 3.850615 3.808926 2.735909 3.877730 3.826518 42 H 5.347984 6.092032 5.429414 6.175790 6.119880 43 H 4.909756 5.041610 4.687472 5.084966 5.407191 44 H 2.750825 1.091679 2.187205 2.820510 4.242218 45 H 3.314890 1.091709 2.179466 2.760030 4.183186 46 H 5.977161 4.191801 2.764450 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237670 5.764881 10.338651 6.787228 27 C 4.890996 7.260244 6.598827 10.626965 7.436416 28 C 6.141499 8.544423 7.948744 11.976804 8.818223 29 C 6.575618 8.973488 8.566963 12.993198 9.585393 30 C 5.852705 8.172983 7.947436 12.766196 9.097029 31 C 4.503403 6.807090 6.584410 11.502312 7.754231 32 H 6.765163 7.987402 7.079926 8.921721 7.171893 33 H 5.695447 7.607666 7.195569 11.282180 8.062644 34 H 2.528594 4.285031 3.268250 7.144373 3.860613 35 H 2.120205 4.255057 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738428 2.724066 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772192 4.022553 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354897 9.899630 7.007734 42 H 7.641418 10.040514 9.645605 14.019814 10.659512 43 H 6.483964 8.708278 8.626725 13.635181 9.850062 44 H 3.354171 5.081543 4.947951 9.821592 6.066610 45 H 2.562936 3.917219 3.497399 8.054359 4.422375 46 H 2.755917 4.794818 4.180327 8.563313 5.076343 47 H 2.696833 4.495060 4.398511 9.429366 5.584016 48 H 3.437351 5.711754 5.402549 10.237549 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095301 9.064664 7.974344 6.757397 27 C 8.753692 9.675560 9.449543 8.246403 7.150934 28 C 10.135477 11.061964 10.819597 9.598905 8.523074 29 C 10.860857 11.886314 11.773404 10.611634 9.455958 30 C 10.304108 11.426251 11.474095 10.408332 9.168030 31 C 8.939535 10.082262 10.184395 9.166568 7.897615 32 H 7.961465 8.409812 8.122335 7.342216 6.832997 33 H 9.074355 10.042604 10.102573 9.204858 8.143734 34 H 5.179020 6.061210 5.892630 4.777448 3.602347 35 H 6.795758 8.068049 8.396394 7.547400 6.171040 36 H 2.926239 4.245353 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153978 8.794083 7.535903 6.541443 42 H 11.940596 12.956672 12.818195 11.637402 10.501592 43 H 11.006193 12.180329 12.314504 11.298481 10.026343 44 H 7.009816 8.170428 8.493595 7.737335 6.503335 45 H 5.354461 6.448474 6.740281 6.029070 4.845184 46 H 6.433721 7.419213 7.289197 6.132022 4.900385 47 H 6.785124 7.937608 8.078440 7.110137 5.798179 48 H 7.830430 8.931638 8.923150 7.811616 6.529224 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559460 5.489730 6.288528 7.070890 7.125310 33 H 3.023677 3.474717 3.842824 3.850824 3.438843 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288561 8.333956 9.611410 10.006652 9.159544 37 H 8.325747 9.173677 10.536566 11.145123 10.464839 38 H 10.067712 10.692656 12.078853 12.871389 12.364746 39 H 8.216003 8.306830 9.612532 10.720261 10.656627 40 H 5.950248 6.228669 7.581880 8.567261 8.372363 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894572 4.944686 4.015153 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350500 3.703014 4.814122 5.530153 5.300861 47 H 4.011208 4.738131 5.668115 6.001975 5.446018 48 H 2.670071 3.182463 3.949123 4.294569 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418159 0.000000 33 H 2.992472 4.162024 0.000000 34 H 4.436631 4.862874 4.853636 0.000000 35 H 2.791646 7.124064 4.752220 3.541858 0.000000 36 H 7.798274 8.806780 8.537946 5.323977 5.198300 37 H 9.082763 8.425498 9.243015 5.706010 6.799971 38 H 11.007775 9.174139 10.884090 7.083644 8.937509 39 H 9.486293 7.381344 9.486291 5.055296 8.092460 40 H 7.157360 6.448697 7.553573 2.814684 5.629187 41 H 3.371398 5.128039 4.042762 3.179069 4.515195 42 H 3.388392 7.834759 4.611959 6.934997 6.025917 43 H 2.133653 7.924429 3.976087 6.558098 4.528855 44 H 2.785121 5.162858 2.717449 3.615222 2.595565 45 H 4.093635 4.587897 3.808335 2.507211 3.089908 46 H 4.294054 7.284419 6.152550 2.665247 3.062199 47 H 4.448208 8.523813 6.767991 3.942093 2.518464 48 H 3.120802 7.771669 5.644173 3.757213 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879637 10.194100 7.491476 5.571801 42 H 11.069003 12.228265 13.945844 11.707571 9.593788 43 H 9.642457 11.080595 13.085190 11.601528 9.275512 44 H 5.970065 7.005065 8.972226 8.267491 6.075616 45 H 4.825242 5.458164 7.269076 6.604345 4.537446 46 H 5.807184 6.869182 8.447688 6.360242 4.012936 47 H 5.387680 6.975022 8.873096 7.526463 5.129220 48 H 6.709978 8.108905 9.924245 8.078613 5.685048 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941254 4.488307 0.000000 45 H 4.550865 7.162899 6.057594 1.779488 0.000000 46 H 3.532092 6.495020 6.137265 4.755938 4.368286 47 H 4.903766 6.924684 6.030560 4.929586 4.843698 48 H 3.521082 5.198986 4.637150 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242578814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000006 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2074 978. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 -0.000004298 -0.000002128 2 9 -0.000001192 -0.000001901 -0.000000562 3 9 0.000001968 0.000004352 0.000001518 4 8 0.000000777 0.000001301 0.000000339 5 7 -0.000002960 0.000001250 0.000001436 6 7 -0.000002916 0.000001776 0.000001833 7 7 -0.000004220 0.000003253 0.000002968 8 7 0.000000783 -0.000001343 -0.000000853 9 7 0.000001252 0.000001639 0.000000425 10 6 -0.000003784 0.000003399 0.000002671 11 6 -0.000003521 0.000001786 0.000001900 12 6 -0.000002023 -0.000000377 0.000000420 13 6 -0.000000076 -0.000000016 0.000000028 14 6 0.000000982 -0.000001532 -0.000001039 15 6 0.000002865 -0.000001199 -0.000001450 16 6 0.000000487 -0.000002283 -0.000001338 17 6 0.000000025 -0.000003995 -0.000001952 18 6 0.000000458 -0.000002252 -0.000001166 19 6 0.000001178 0.000000929 0.000000179 20 6 0.000000605 -0.000001428 -0.000000845 21 6 -0.000000141 -0.000002215 -0.000001102 22 6 -0.000000010 -0.000001418 -0.000000707 23 6 0.000000915 0.000000177 -0.000000214 24 6 0.000001663 0.000000968 -0.000000097 25 6 0.000001485 0.000000165 -0.000000370 26 6 0.000000227 0.000000658 0.000000227 27 6 0.000001046 0.000002219 0.000000781 28 6 0.000001142 0.000002822 0.000001032 29 6 0.000000581 0.000001839 0.000000706 30 6 -0.000000236 0.000000229 0.000000215 31 6 -0.000000423 -0.000000303 -0.000000063 32 1 -0.000004114 0.000004240 0.000003325 33 1 -0.000003536 0.000001346 0.000001765 34 1 0.000000695 0.000000859 0.000000240 35 1 0.000000326 -0.000002518 -0.000001327 36 1 -0.000000230 -0.000004915 -0.000002325 37 1 -0.000000873 -0.000003444 -0.000001417 38 1 -0.000000542 -0.000002053 -0.000000811 39 1 0.000002399 0.000002197 0.000000363 40 1 0.000002088 0.000000783 -0.000000252 41 1 0.000001504 0.000003041 0.000001031 42 1 0.000000705 0.000002332 0.000000929 43 1 -0.000000761 -0.000000586 -0.000000049 44 1 -0.000002666 -0.000001306 0.000000177 45 1 -0.000002203 -0.000000839 0.000000282 46 1 0.000003494 -0.000000218 -0.000001160 47 1 0.000003549 -0.000002312 -0.000002209 48 1 0.000003151 -0.000000809 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000041 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 29 DE= 3.82D-11 DEPred=-2.41D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00146 0.00287 0.00358 0.00408 0.00667 Eigenvalues --- 0.00995 0.01028 0.01265 0.01308 0.01625 Eigenvalues --- 0.01642 0.01809 0.01879 0.02093 0.02100 Eigenvalues --- 0.02151 0.02160 0.02189 0.02194 0.02202 Eigenvalues --- 0.02210 0.02211 0.02222 0.02228 0.02234 Eigenvalues --- 0.02250 0.02261 0.02272 0.02293 0.02374 Eigenvalues --- 0.02429 0.02486 0.02750 0.03472 0.04586 Eigenvalues --- 0.04715 0.05017 0.05272 0.05367 0.05569 Eigenvalues --- 0.05672 0.05936 0.06492 0.06914 0.07047 Eigenvalues --- 0.07508 0.08218 0.08544 0.09439 0.12628 Eigenvalues --- 0.15065 0.15486 0.15914 0.15968 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16015 0.16025 0.16208 0.16778 0.17192 Eigenvalues --- 0.18797 0.19414 0.21047 0.22010 0.22143 Eigenvalues --- 0.22680 0.22926 0.23310 0.23579 0.24000 Eigenvalues --- 0.24564 0.24688 0.24851 0.24970 0.25021 Eigenvalues --- 0.25146 0.25297 0.25626 0.25977 0.26931 Eigenvalues --- 0.28442 0.28968 0.29519 0.30700 0.31788 Eigenvalues --- 0.33095 0.33389 0.33422 0.34478 0.34582 Eigenvalues --- 0.34636 0.34729 0.34985 0.35363 0.35433 Eigenvalues --- 0.35484 0.35530 0.35531 0.35566 0.35602 Eigenvalues --- 0.35641 0.35875 0.36087 0.36126 0.36269 Eigenvalues --- 0.38472 0.38940 0.40117 0.42237 0.42518 Eigenvalues --- 0.42958 0.43523 0.45802 0.45891 0.46634 Eigenvalues --- 0.46722 0.46983 0.47137 0.47585 0.47725 Eigenvalues --- 0.48087 0.48929 0.49642 0.50881 0.52445 Eigenvalues --- 0.52957 0.53750 0.54121 0.56105 0.59681 Eigenvalues --- 0.64920 0.66405 1.29669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.06513291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46340557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 0.00000 0.00000 -0.00000 -0.00000 1.92847 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 -0.00000 -0.00000 1.16886 D6 -0.95556 0.00000 0.00000 -0.00001 -0.00001 -0.95556 D7 -3.05165 0.00000 0.00000 -0.00001 -0.00001 -3.05166 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 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0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000018 0.000004 NO Predicted change in Energy=-1.314578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929912 6.648869 2 9 0 -2.037564 10.789942 2.893235 3 9 0 2.327134 9.578280 -0.075648 4 8 0 1.106922 8.410587 4.411565 5 7 0 1.141265 11.148665 5.065993 6 7 0 2.166221 10.869296 5.895483 7 7 0 2.746618 12.497986 4.439401 8 7 0 -0.478320 7.356335 6.487915 9 7 0 3.707269 4.247062 12.059657 10 6 0 3.101878 11.703093 5.483580 11 6 0 1.508002 12.114920 4.202013 12 6 0 -0.087004 10.386174 5.128835 13 6 0 -0.047945 9.169270 4.169090 14 6 0 -1.327990 8.296890 4.356258 15 6 0 -1.292880 7.067518 3.438561 16 6 0 -1.457411 7.850992 5.789331 17 6 0 -2.195857 7.247638 8.025638 18 6 0 -0.874420 7.014061 7.765968 19 6 0 2.936630 4.718710 11.336204 20 6 0 0.109126 6.433434 8.698340 21 6 0 -0.140614 6.390738 10.075612 22 6 0 0.781067 5.827119 10.943563 23 6 0 1.976454 5.303329 10.438322 24 6 0 2.241963 5.350219 9.066014 25 6 0 1.311252 5.912889 8.205224 26 6 0 0.046136 9.669476 2.732559 27 6 0 1.161512 9.374756 1.949899 28 6 0 1.245195 9.874598 0.659131 29 6 0 0.256638 10.669367 0.100963 30 6 0 -0.860703 10.970373 0.873282 31 6 0 -0.943751 10.468663 2.161029 32 1 0 4.072736 11.744247 5.955780 33 1 0 0.845864 12.498931 3.437807 34 1 0 1.017196 8.018935 5.297462 35 1 0 -2.197834 8.911694 4.109464 36 1 0 -2.752769 7.038196 8.926555 37 1 0 -1.053533 6.817907 10.477051 38 1 0 0.587997 5.797024 12.009906 39 1 0 3.171675 4.944655 8.683188 40 1 0 1.506366 5.947821 7.139673 41 1 0 1.959981 8.766583 2.354903 42 1 0 0.366802 11.039898 -0.910996 43 1 0 -1.666935 11.587399 0.494323 44 1 0 -0.928734 11.038027 4.887297 45 1 0 -0.183374 10.043574 6.160904 46 1 0 -0.398669 6.477194 3.647644 47 1 0 -2.175088 6.444808 3.602896 48 1 0 -1.273741 7.373824 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810724 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670115 4.225452 4.794528 0.000000 5 N 5.451611 3.867107 5.505349 2.815409 0.000000 6 N 5.960535 5.166392 6.111221 3.060944 1.347826 7 N 7.639476 5.310032 5.393173 4.404113 2.188708 8 N 2.556190 5.209859 7.475826 2.817032 4.361959 9 N 9.345987 12.642614 13.326376 9.087907 10.155188 10 C 7.238173 5.827315 6.001673 3.996206 2.079849 11 C 6.595550 4.004935 5.040228 3.731871 1.347073 12 C 4.076951 2.994265 5.793738 2.417205 1.447061 13 C 4.023604 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720598 3.835149 5.635432 2.917125 5.022883 16 C 1.736436 4.166699 7.190569 2.964320 4.260397 17 C 1.717912 6.238151 9.566617 5.032129 5.925697 18 C 2.540383 6.273253 8.849639 4.138601 5.333648 19 C 8.191568 11.527627 12.418425 8.057817 9.158777 20 C 3.985552 7.568797 9.580839 4.825057 6.040915 21 C 4.699342 8.633537 10.922375 6.141463 7.026903 22 C 6.073926 9.868236 11.742426 7.031892 7.936903 23 C 6.757824 10.155964 11.355253 6.836150 7.982945 24 C 6.292910 9.274057 10.072425 5.684898 7.129774 25 C 4.976891 7.950940 9.112626 4.546658 6.107128 26 C 5.236908 2.371300 3.619019 2.351410 2.971906 27 C 6.417845 3.623081 2.345834 2.644315 3.585694 28 C 7.574768 4.074994 1.341005 4.030286 4.588516 29 C 7.794420 3.615893 2.347044 4.940280 5.065947 30 C 6.857563 2.344731 3.605647 4.789937 4.649569 31 C 5.537856 1.354906 4.061304 3.675030 3.639851 32 H 8.034107 6.901134 6.642038 4.721646 3.120891 33 H 6.760388 3.395785 4.802991 4.210809 2.135760 34 H 4.205367 4.773924 5.746113 0.972757 3.140729 35 H 2.828368 2.243372 6.199583 3.356156 4.131413 36 H 2.455134 7.140594 10.644111 6.096377 6.852985 37 H 4.420620 8.617404 11.419633 6.632821 7.269948 38 H 6.775505 10.720844 12.782140 8.052005 8.784309 39 H 7.120268 9.737921 9.944895 5.875598 7.463002 40 H 4.914757 7.351042 8.118790 3.696938 5.610902 41 H 6.586725 4.512665 2.588674 2.254839 3.700624 42 H 8.827152 4.507285 2.583996 5.982534 6.027937 43 H 7.275874 2.555011 4.507107 5.755971 5.383182 44 H 4.111729 2.295067 6.112476 3.357628 2.080642 45 H 3.526787 3.830502 6.738971 2.718769 2.043215 46 H 4.207052 4.674923 5.559644 2.566785 5.119155 47 H 3.479377 4.404852 6.604569 3.910221 5.938445 48 H 4.615487 3.536426 4.889420 3.290634 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436831 6.405717 0.000000 9 N 9.177465 11.272485 7.630926 0.000000 10 C 1.319218 1.359549 5.720211 9.960105 0.000000 11 C 2.202878 1.318052 5.640474 11.335013 2.086253 12 C 2.428617 3.600622 3.343674 10.006073 3.468297 13 C 3.282233 4.354653 2.974711 10.029497 4.250827 14 C 4.603911 5.853080 2.480029 10.054715 5.700597 15 C 5.696961 6.841725 3.169461 10.357594 6.707053 16 C 4.717217 6.410205 1.300509 8.887025 5.976561 17 C 6.056541 8.053279 2.307887 7.753945 7.374221 18 C 5.254241 7.365555 1.381110 6.861773 6.557993 19 C 8.247708 10.398035 6.490366 1.157463 9.113843 20 C 5.636002 7.865985 2.466337 5.387514 6.860070 21 C 6.546178 8.797810 3.730682 4.830940 7.734444 22 C 7.268103 9.521974 4.876204 3.507834 8.350130 23 C 7.187029 9.399112 5.083942 2.596179 8.171477 24 C 6.365392 8.529409 4.251004 3.510837 7.343862 25 C 5.534604 7.720441 2.869713 4.834514 6.643806 26 C 3.992295 4.266894 4.441663 11.393034 4.587077 27 C 4.337133 4.297062 5.230359 11.618147 4.655435 28 C 5.408982 4.840131 6.579276 12.950018 5.483244 29 C 6.104338 5.325964 7.232531 14.005828 6.175479 30 C 5.864724 5.297505 6.688168 13.827663 6.123215 31 C 4.876329 4.788314 5.350248 12.582652 5.378687 32 H 2.098564 2.150842 6.344214 9.674640 1.080385 33 H 3.230979 2.148501 6.123963 12.272623 3.147720 34 H 3.130886 4.877404 2.023063 8.196999 4.237165 35 H 5.105590 6.117022 3.321580 10.946899 6.145490 36 H 6.932618 8.954726 3.349821 7.703171 8.239675 37 H 6.911681 9.119082 4.066200 5.637298 8.128176 38 H 8.099685 10.338041 5.836169 3.483492 9.153917 39 H 6.624470 8.674285 4.894679 3.489132 7.477891 40 H 5.119017 7.192660 2.519460 5.651796 6.197698 41 H 4.123062 4.345951 5.001589 10.847181 4.440229 42 H 7.042384 6.034591 8.308234 15.017962 6.986492 43 H 6.661928 5.989345 7.432218 14.714604 6.902728 44 H 3.259396 3.979988 4.039767 10.911118 4.128402 45 H 2.504569 4.191964 2.723084 9.139581 3.742413 46 H 5.560755 6.838833 2.974285 9.622586 6.552443 47 H 6.609011 7.846267 3.468896 10.533234 7.683288 48 H 6.028146 6.827845 4.174220 11.317470 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331502 1.550320 0.000000 14 C 4.758570 2.549908 1.560318 0.000000 15 C 5.822720 3.914670 2.549686 1.534522 0.000000 16 C 5.430869 2.956589 2.519848 1.506411 2.483349 17 C 7.213120 4.763311 4.814473 3.913881 4.678577 18 C 6.663067 4.352659 4.273817 3.671171 4.347921 19 C 10.375046 8.932745 8.948893 8.928046 9.261664 20 C 7.379234 5.329539 5.293730 4.938770 5.480234 21 C 8.365605 6.359008 6.528080 6.144451 6.770243 22 C 9.247344 7.439731 7.599390 7.344418 7.884473 23 C 9.247095 7.634385 7.638519 7.541370 7.924492 24 C 8.364113 6.803404 6.618814 6.603729 6.863852 25 C 7.384415 5.606208 5.361139 5.240572 5.552995 26 C 3.205705 2.504700 1.524034 2.531523 3.010247 27 C 3.563786 3.561936 2.535709 3.626290 3.682866 28 C 4.200014 4.691984 3.806509 4.772756 4.695397 29 C 4.524837 5.047553 4.346576 5.123206 5.149164 30 C 4.242782 4.364588 3.842772 4.415540 4.690385 31 C 3.589829 3.090096 2.554055 3.111795 3.649899 32 H 3.129050 4.453272 5.177140 6.603831 7.549703 33 H 1.081621 2.862440 3.524246 4.819371 5.837334 34 H 4.268254 2.617540 1.931585 2.542247 3.114026 35 H 4.899229 2.769262 2.166084 1.093398 2.161026 36 H 8.139324 5.721708 5.872906 4.949941 5.678928 37 H 8.602087 6.501548 6.806650 6.302921 7.046980 38 H 10.085901 8.298497 8.558905 8.276391 8.866781 39 H 8.617507 7.270663 6.970682 7.085675 7.207282 40 H 6.831029 5.126527 4.649514 4.615095 4.773650 41 H 3.850644 3.808926 2.735909 3.877730 3.826518 42 H 5.347978 6.092032 5.429414 6.175790 6.119885 43 H 4.909732 5.041610 4.687472 5.084966 5.407197 44 H 2.750817 1.091679 2.187204 2.820503 4.242214 45 H 3.314888 1.091709 2.179466 2.760036 4.183189 46 H 5.977179 4.191800 2.764451 2.162653 1.091702 47 H 6.787803 4.714123 3.502572 2.171484 1.092275 48 H 5.787804 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764881 10.338653 6.787229 27 C 4.890997 7.260245 6.598830 10.626972 7.436420 28 C 6.141500 8.544424 7.948746 11.976812 8.818228 29 C 6.575618 8.973485 8.566963 12.993203 9.585395 30 C 5.852704 8.172979 7.947434 12.766196 9.097028 31 C 4.503401 6.807085 6.584407 11.502310 7.754228 32 H 6.765180 7.987431 7.079957 8.921763 7.171929 33 H 5.695444 7.607650 7.195565 11.282190 8.062645 34 H 2.528600 4.285038 3.268257 7.144376 3.860618 35 H 2.120205 4.255056 4.326945 9.806610 5.702772 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817167 2.738430 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184629 5.877627 4.636229 2.672975 3.405275 40 H 3.772195 4.022551 2.682770 4.600787 2.148847 41 H 4.930737 7.192733 6.354902 9.899641 7.007741 42 H 7.641418 10.040512 9.645605 14.019820 10.659514 43 H 6.483962 8.708271 8.626721 13.635178 9.850058 44 H 3.354156 5.081519 4.947929 9.821569 6.066588 45 H 2.562939 3.917215 3.497388 8.054336 4.422358 46 H 2.755917 4.794820 4.180329 8.563319 5.076347 47 H 2.696834 4.495066 4.398517 9.429376 5.584023 48 H 3.437352 5.711757 5.402551 10.237554 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043968 9.095297 9.064665 7.974352 6.757405 27 C 8.753691 9.675560 9.449549 8.246416 7.150947 28 C 10.135475 11.061964 10.819604 9.598919 8.523088 29 C 10.860852 11.886311 11.773408 10.611645 9.455969 30 C 10.304099 11.426244 11.474095 10.408339 9.168037 31 C 8.939525 10.082254 10.184393 9.166573 7.897620 32 H 7.961494 8.409844 8.122377 7.342267 6.833046 33 H 9.074338 10.042592 10.102581 9.204884 8.143759 34 H 5.179021 6.061211 5.892634 4.777456 3.602357 35 H 6.795755 8.068046 8.396393 7.547402 6.171042 36 H 2.926241 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346645 9.153981 8.794093 7.535919 6.541458 42 H 11.940591 12.956669 12.818200 11.637414 10.501604 43 H 11.006182 12.180319 12.314502 11.298486 10.026348 44 H 7.009782 8.170395 8.493573 7.737323 6.503324 45 H 5.354435 6.448447 6.740259 6.029056 4.845174 46 H 6.433726 7.419219 7.289203 6.132026 4.900388 47 H 6.785135 7.937619 8.078449 7.110143 5.798184 48 H 7.830434 8.931643 8.923155 7.811619 6.529227 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559437 5.489699 6.288487 7.070846 7.125271 33 H 3.023699 3.474762 3.842867 3.850846 3.438843 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018161 4.061891 36 H 7.288559 8.333957 9.611410 10.006649 9.159538 37 H 8.325735 9.173670 10.536558 11.145111 10.464824 38 H 10.067703 10.692653 12.078850 12.871381 12.364734 39 H 8.216015 8.306848 9.612552 10.720278 10.656640 40 H 5.950264 6.228689 7.581900 8.567279 8.372377 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732435 3.970378 4.894581 4.944695 4.015161 45 H 3.456324 4.470861 5.686728 6.108038 5.410793 46 H 3.350506 3.703021 4.814131 5.530162 5.300870 47 H 4.011210 4.738132 5.668117 6.001978 5.446021 48 H 2.670072 3.182462 3.949124 4.294573 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418130 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862886 4.853662 0.000000 35 H 2.791644 7.124064 4.752209 3.541860 0.000000 36 H 7.798269 8.806812 8.537924 5.323983 5.198299 37 H 9.082747 8.425517 9.242981 5.706008 6.799965 38 H 11.007762 9.174165 10.884068 7.083643 8.937505 39 H 9.486303 7.381403 9.486333 5.055306 8.092464 40 H 7.157373 6.448753 7.553616 2.814701 5.629192 41 H 3.371398 5.128014 4.042815 3.179068 4.515193 42 H 3.388392 7.834710 4.611980 6.934997 6.025913 43 H 2.133653 7.924389 3.976072 6.558098 4.528852 44 H 2.785128 5.162859 2.717436 3.615218 2.595560 45 H 4.093638 4.587901 3.808329 2.507203 3.089920 46 H 4.294061 7.284422 6.152577 2.665246 3.062199 47 H 4.448211 8.523816 6.767999 3.942095 2.518463 48 H 3.120808 7.771656 5.644190 3.757210 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269459 8.879633 10.194101 7.491497 5.571823 42 H 11.069000 12.228253 13.945837 11.707590 9.593807 43 H 9.642449 11.080576 13.085175 11.601539 9.275525 44 H 5.970039 7.005023 8.972188 8.267487 6.075617 45 H 4.825237 5.458134 7.269045 6.604336 4.537445 46 H 5.807186 6.869187 8.447695 6.360246 4.012936 47 H 5.387688 6.975034 8.873110 7.526467 5.129220 48 H 6.709982 8.108908 9.924250 8.078617 5.685050 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462864 5.941264 4.488314 0.000000 45 H 4.550860 7.162900 6.057598 1.779487 0.000000 46 H 3.532097 6.495030 6.137274 4.755934 4.368283 47 H 4.903766 6.924686 6.030563 4.929579 4.843703 48 H 3.521077 5.198990 4.637158 4.447562 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723252 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241482611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000015 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 -0.000004439 -0.000002172 2 9 -0.000001222 -0.000001866 -0.000000566 3 9 0.000001984 0.000004360 0.000001506 4 8 0.000000680 0.000001225 0.000000556 5 7 -0.000002774 0.000000944 0.000001423 6 7 -0.000003254 0.000002534 0.000001827 7 7 -0.000003754 0.000003064 0.000002541 8 7 0.000000654 -0.000001267 -0.000000928 9 7 0.000001191 0.000001670 0.000000320 10 6 -0.000003723 0.000003128 0.000003119 11 6 -0.000003966 0.000001708 0.000002157 12 6 -0.000001918 -0.000000426 0.000000429 13 6 -0.000000069 0.000000202 -0.000000072 14 6 0.000000917 -0.000001652 -0.000001044 15 6 0.000002971 -0.000001183 -0.000001439 16 6 0.000000884 -0.000002224 -0.000001130 17 6 0.000000034 -0.000003847 -0.000001823 18 6 0.000000547 -0.000002292 -0.000001465 19 6 0.000001170 0.000000930 0.000000237 20 6 0.000000648 -0.000001477 -0.000000901 21 6 -0.000000109 -0.000002258 -0.000001061 22 6 0.000000103 -0.000001523 -0.000000769 23 6 0.000000885 0.000000193 -0.000000263 24 6 0.000001666 0.000001018 0.000000064 25 6 0.000001452 0.000000218 -0.000000349 26 6 0.000000243 0.000000570 0.000000218 27 6 0.000000985 0.000002265 0.000000828 28 6 0.000001106 0.000002791 0.000001115 29 6 0.000000621 0.000001833 0.000000661 30 6 -0.000000292 0.000000224 0.000000207 31 6 -0.000000343 -0.000000403 0.000000045 32 1 -0.000004055 0.000004327 0.000003334 33 1 -0.000003539 0.000001342 0.000001607 34 1 0.000000685 0.000000898 0.000000142 35 1 0.000000302 -0.000002504 -0.000001344 36 1 -0.000000272 -0.000004929 -0.000002301 37 1 -0.000000925 -0.000003473 -0.000001418 38 1 -0.000000566 -0.000002093 -0.000000860 39 1 0.000002370 0.000002246 0.000000371 40 1 0.000002087 0.000000820 -0.000000228 41 1 0.000001500 0.000003091 0.000001002 42 1 0.000000689 0.000002330 0.000000916 43 1 -0.000000779 -0.000000585 -0.000000084 44 1 -0.000002646 -0.000001261 0.000000117 45 1 -0.000002212 -0.000000877 0.000000185 46 1 0.000003441 -0.000000203 -0.000001183 47 1 0.000003518 -0.000002335 -0.000002195 48 1 0.000003148 -0.000000813 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004929 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000117 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 30 DE= -6.37D-12 DEPred=-1.31D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00061 0.00204 0.00294 0.00413 0.00681 Eigenvalues --- 0.01021 0.01058 0.01267 0.01373 0.01631 Eigenvalues --- 0.01695 0.01812 0.01892 0.02100 0.02103 Eigenvalues --- 0.02152 0.02160 0.02188 0.02194 0.02202 Eigenvalues --- 0.02210 0.02215 0.02226 0.02230 0.02235 Eigenvalues --- 0.02251 0.02265 0.02274 0.02290 0.02402 Eigenvalues --- 0.02461 0.02541 0.02741 0.03486 0.04549 Eigenvalues --- 0.04794 0.05050 0.05306 0.05539 0.05606 Eigenvalues --- 0.05691 0.05972 0.06503 0.06884 0.07762 Eigenvalues --- 0.07835 0.08217 0.08601 0.09569 0.12855 Eigenvalues --- 0.15323 0.15607 0.15956 0.15981 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16025 0.16072 0.16245 0.16755 0.17288 Eigenvalues --- 0.18875 0.20099 0.21361 0.22009 0.22261 Eigenvalues --- 0.22769 0.22925 0.23412 0.23606 0.24074 Eigenvalues --- 0.24563 0.24699 0.24911 0.24975 0.25019 Eigenvalues --- 0.25125 0.25332 0.25963 0.26634 0.27207 Eigenvalues --- 0.28659 0.29023 0.29601 0.30732 0.32248 Eigenvalues --- 0.33186 0.33713 0.34106 0.34535 0.34597 Eigenvalues --- 0.34652 0.34719 0.35016 0.35397 0.35482 Eigenvalues --- 0.35490 0.35543 0.35550 0.35593 0.35614 Eigenvalues --- 0.35674 0.35923 0.36169 0.36329 0.36524 Eigenvalues --- 0.38784 0.39004 0.40156 0.42286 0.42512 Eigenvalues --- 0.43150 0.43679 0.45804 0.46101 0.46637 Eigenvalues --- 0.46791 0.46984 0.47296 0.47745 0.47819 Eigenvalues --- 0.48120 0.49742 0.50190 0.50965 0.52269 Eigenvalues --- 0.53180 0.53753 0.54337 0.56296 0.60119 Eigenvalues --- 0.65041 0.68620 1.29888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.58411453D-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: 0.24705 0.75295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 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R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 -0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.445578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964126 7.929903 6.648868 2 9 0 -2.037566 10.789945 2.893230 3 9 0 2.327131 9.578271 -0.075648 4 8 0 1.106918 8.410591 4.411567 5 7 0 1.141268 11.148665 5.065995 6 7 0 2.166214 10.869298 5.895499 7 7 0 2.746637 12.497966 4.439403 8 7 0 -0.478320 7.356343 6.487918 9 7 0 3.707277 4.247068 12.059652 10 6 0 3.101881 11.703084 5.483596 11 6 0 1.508021 12.114906 4.202008 12 6 0 -0.087006 10.386182 5.128832 13 6 0 -0.047949 9.169275 4.169091 14 6 0 -1.327994 8.296897 4.356261 15 6 0 -1.292888 7.067525 3.438563 16 6 0 -1.457413 7.850996 5.789334 17 6 0 -2.195860 7.247629 8.025637 18 6 0 -0.874421 7.014061 7.765968 19 6 0 2.936636 4.718716 11.336201 20 6 0 0.109127 6.433436 8.698339 21 6 0 -0.140619 6.390724 10.075609 22 6 0 0.781064 5.827106 10.943560 23 6 0 1.976459 5.303333 10.438320 24 6 0 2.241973 5.350239 9.066013 25 6 0 1.311261 5.912908 8.205224 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161508 9.374754 1.949899 28 6 0 1.245192 9.874592 0.659130 29 6 0 0.256636 10.669361 0.100959 30 6 0 -0.860705 10.970370 0.873278 31 6 0 -0.943754 10.468663 2.161026 32 1 0 4.072734 11.744236 5.955806 33 1 0 0.845894 12.498913 3.437789 34 1 0 1.017191 8.018941 5.297466 35 1 0 -2.197838 8.911701 4.109469 36 1 0 -2.752772 7.038179 8.926552 37 1 0 -1.053545 6.817879 10.477049 38 1 0 0.587988 5.796998 12.009901 39 1 0 3.171692 4.944690 8.683188 40 1 0 1.506380 5.947852 7.139675 41 1 0 1.959977 8.766581 2.354905 42 1 0 0.366800 11.039889 -0.911001 43 1 0 -1.666937 11.587396 0.494317 44 1 0 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6.238161 9.566617 5.032128 5.925705 18 C 2.540383 6.273259 8.849636 4.138599 5.333648 19 C 8.191569 11.527630 12.418417 8.057813 9.158770 20 C 3.985552 7.568801 9.580835 4.825054 6.040912 21 C 4.699342 8.633546 10.922375 6.141464 7.026910 22 C 6.073926 9.868245 11.742424 7.031892 7.936908 23 C 6.757824 10.155967 11.355245 6.836147 7.982939 24 C 6.292910 9.274055 10.072412 5.684890 7.129757 25 C 4.976891 7.950937 9.112614 4.546648 6.107111 26 C 5.236913 2.371300 3.619019 2.351410 2.971910 27 C 6.417848 3.623081 2.345834 2.644315 3.585697 28 C 7.574771 4.074994 1.341006 4.030286 4.588521 29 C 7.794425 3.615893 2.347044 4.940280 5.065954 30 C 6.857570 2.344731 3.605647 4.789937 4.649577 31 C 5.537864 1.354906 4.061304 3.675030 3.639858 32 H 8.034107 6.901146 6.642061 4.721645 3.120891 33 H 6.760410 3.395800 4.802963 4.210790 2.135760 34 H 4.205366 4.773924 5.746113 0.972757 3.140723 35 H 2.828370 2.243373 6.199586 3.356156 4.131413 36 H 2.455134 7.140605 10.644111 6.096377 6.852995 37 H 4.420620 8.617419 11.419639 6.632827 7.269966 38 H 6.775505 10.720855 12.782142 8.052008 8.784320 39 H 7.120268 9.737915 9.944877 5.875586 7.462976 40 H 4.914757 7.351034 8.118772 3.696921 5.610874 41 H 6.586725 4.512665 2.588674 2.254839 3.700624 42 H 8.827157 4.507285 2.583996 5.982534 6.027944 43 H 7.275882 2.555011 4.507107 5.755971 5.383191 44 H 4.111753 2.295066 6.112470 3.357627 2.080643 45 H 3.526796 3.830499 6.738974 2.718772 2.043214 46 H 4.207046 4.674918 5.559636 2.566786 5.119153 47 H 3.479364 4.404850 6.604568 3.910221 5.938444 48 H 4.615480 3.536419 4.889420 3.290639 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436820 6.405704 0.000000 9 N 9.177450 11.272459 7.630926 0.000000 10 C 1.319218 1.359549 5.720197 9.960080 0.000000 11 C 2.202878 1.318052 5.640466 11.334998 2.086254 12 C 2.428617 3.600622 3.343675 10.006076 3.468298 13 C 3.282237 4.354648 2.974710 10.029496 4.250828 14 C 4.603910 5.853077 2.480029 10.054715 5.700595 15 C 5.696964 6.841720 3.169463 10.357596 6.707052 16 C 4.717212 6.410201 1.300509 8.887025 5.976555 17 C 6.056539 8.053284 2.307886 7.753945 7.374219 18 C 5.254233 7.365549 1.381110 6.861773 6.557983 19 C 8.247693 10.398012 6.490366 1.157463 9.113818 20 C 5.635991 7.865973 2.466337 5.387514 6.860054 21 C 6.546177 8.797811 3.730683 4.830941 7.734440 22 C 7.268099 9.521970 4.876204 3.507835 8.350121 23 C 7.187016 9.399091 5.083942 2.596179 8.171455 24 C 6.365368 8.529373 4.251003 3.510837 7.343827 25 C 5.534580 7.720408 2.869712 4.834514 6.643773 26 C 3.992306 4.266895 4.441662 11.393031 4.587087 27 C 4.337148 4.297059 5.230357 11.618141 4.655446 28 C 5.409000 4.840133 6.579274 12.950011 5.483260 29 C 6.104355 5.325973 7.232530 14.005824 6.175498 30 C 5.864738 5.297519 6.688168 13.827661 6.123233 31 C 4.876340 4.788325 5.350248 12.582652 5.378701 32 H 2.098565 2.150842 6.344198 9.674607 1.080385 33 H 3.230979 2.148501 6.123957 12.272611 3.147721 34 H 3.130884 4.877388 2.023058 8.196997 4.237155 35 H 5.105588 6.117024 3.321580 10.946898 6.145490 36 H 6.932617 8.954735 3.349821 7.703172 8.239675 37 H 6.911689 9.119097 4.066201 5.637298 8.128183 38 H 8.099688 10.338045 5.836169 3.483492 9.153916 39 H 6.624438 8.674236 4.894678 3.489131 7.477844 40 H 5.118983 7.192614 2.519458 5.651796 6.197654 41 H 4.123076 4.345940 5.001586 10.847173 4.440236 42 H 7.042402 6.034603 8.308233 15.017957 6.986512 43 H 6.661942 5.989363 7.432218 14.714603 6.902746 44 H 3.259394 3.979990 4.039774 10.911126 4.128402 45 H 2.504566 4.191965 2.723086 9.139590 3.742412 46 H 5.560758 6.838822 2.974289 9.622590 6.552440 47 H 6.609011 7.846262 3.468898 10.533234 7.683286 48 H 6.028153 6.827843 4.174223 11.317473 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956593 2.519848 1.506411 2.483348 17 C 7.213131 4.763324 4.814477 3.913881 4.678572 18 C 6.663067 4.352666 4.273819 3.671171 4.347920 19 C 10.375031 8.932749 8.948893 8.928046 9.261666 20 C 7.379228 5.329545 5.293730 4.938770 5.480234 21 C 8.365613 6.359022 6.528085 6.144453 6.770241 22 C 9.247347 7.439743 7.599394 7.344420 7.884472 23 C 9.247083 7.634389 7.638518 7.541370 7.924493 24 C 8.364087 6.803400 6.618809 6.603728 6.863855 25 C 7.384391 5.606203 5.361133 5.240571 5.552998 26 C 3.205702 2.504700 1.524033 2.531523 3.010244 27 C 3.563776 3.561936 2.535709 3.626290 3.682864 28 C 4.200008 4.691984 3.806509 4.772755 4.695394 29 C 4.524839 5.047553 4.346576 5.123206 5.149160 30 C 4.242790 4.364588 3.842772 4.415540 4.690380 31 C 3.589836 3.090096 2.554055 3.111795 3.649895 32 H 3.129051 4.453273 5.177142 6.603829 7.549704 33 H 1.081621 2.862440 3.524237 4.819369 5.837325 34 H 4.268240 2.617540 1.931585 2.542246 3.114028 35 H 4.899232 2.769260 2.166084 1.093398 2.161026 36 H 8.139339 5.721722 5.872910 4.949941 5.678921 37 H 8.602108 6.501569 6.806660 6.302924 7.046977 38 H 10.085912 8.298514 8.558912 8.276393 8.866779 39 H 8.617470 7.270653 6.970673 7.085673 7.207287 40 H 6.830991 5.126513 4.649502 4.615092 4.773656 41 H 3.850627 3.808926 2.735909 3.877730 3.826518 42 H 5.347981 6.092032 5.429414 6.175790 6.119881 43 H 4.909745 5.041610 4.687472 5.084966 5.407192 44 H 2.750820 1.091679 2.187204 2.820507 4.242215 45 H 3.314889 1.091709 2.179466 2.760033 4.183188 46 H 5.977167 4.191800 2.764449 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787800 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237672 5.764882 10.338651 6.787228 27 C 4.890996 7.260246 6.598828 10.626967 7.436418 28 C 6.141499 8.544425 7.948745 11.976806 8.818225 29 C 6.575618 8.973489 8.566964 12.993199 9.585394 30 C 5.852705 8.172985 7.947436 12.766195 9.097029 31 C 4.503403 6.807091 6.584410 11.502310 7.754230 32 H 6.765172 7.987424 7.079943 8.921732 7.171909 33 H 5.695447 7.607667 7.195569 11.282179 8.062644 34 H 2.528597 4.285036 3.268254 7.144374 3.860615 35 H 2.120205 4.255057 4.326945 9.806610 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192732 6.354899 9.899634 7.007737 42 H 7.641418 10.040515 9.645605 14.019815 10.659513 43 H 6.483964 8.708278 8.626725 13.635178 9.850060 44 H 3.354167 5.081541 4.947944 9.821578 6.066601 45 H 2.562940 3.917227 3.497397 8.054345 4.422367 46 H 2.755917 4.794816 4.180329 8.563322 5.076349 47 H 2.696832 4.495056 4.398514 9.429376 5.584021 48 H 3.437351 5.711752 5.402551 10.237556 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064663 7.974345 6.757398 27 C 8.753693 9.675561 9.449545 8.246405 7.150937 28 C 10.135477 11.061965 10.819599 9.598908 8.523077 29 C 10.860856 11.886314 11.773405 10.611636 9.455961 30 C 10.304105 11.426249 11.474094 10.408333 9.168031 31 C 8.939533 10.082259 10.184393 9.166568 7.897615 32 H 7.961484 8.409829 8.122348 7.342225 6.833008 33 H 9.074351 10.042600 10.102573 9.204862 8.143738 34 H 5.179022 6.061211 5.892631 4.777448 3.602348 35 H 6.795756 8.068047 8.396393 7.547401 6.171040 36 H 2.926239 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794086 7.535907 6.541446 42 H 11.940595 12.956671 12.818196 11.637405 10.501595 43 H 11.006190 12.180326 12.314502 11.298481 10.026343 44 H 7.009804 8.170414 8.493583 7.737324 6.503325 45 H 5.354452 6.448463 6.740268 6.029057 4.845174 46 H 6.433726 7.419219 7.289206 6.132031 4.900393 47 H 6.785129 7.937614 8.078448 7.110146 5.798188 48 H 7.830433 8.931643 8.923157 7.811623 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559449 5.489715 6.288508 7.070869 7.125291 33 H 3.023687 3.474738 3.842844 3.850834 3.438843 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061893 36 H 7.288563 8.333958 9.611412 10.006654 9.159545 37 H 8.325745 9.173677 10.536566 11.145121 10.464835 38 H 10.067710 10.692656 12.078853 12.871388 12.364743 39 H 8.216004 8.306833 9.612536 10.720264 10.656629 40 H 5.950250 6.228672 7.581884 8.567264 8.372365 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944690 4.015156 45 H 3.456324 4.470863 5.686729 6.108038 5.410791 46 H 3.350501 3.703015 4.814123 5.530154 5.300862 47 H 4.011209 4.738131 5.668115 6.001976 5.446019 48 H 2.670071 3.182463 3.949122 4.294570 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418146 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862878 4.853647 0.000000 35 H 2.791646 7.124064 4.752214 3.541859 0.000000 36 H 7.798276 8.806807 8.537947 5.323982 5.198300 37 H 9.082759 8.425519 9.243007 5.706012 6.799968 38 H 11.007771 9.174157 10.884084 7.083646 8.937507 39 H 9.486293 7.381349 9.486297 5.055295 8.092461 40 H 7.157361 6.448704 7.553581 2.814684 5.629189 41 H 3.371398 5.128027 4.042786 3.179069 4.515194 42 H 3.388392 7.834736 4.611969 6.934997 6.025916 43 H 2.133653 7.924411 3.976080 6.558098 4.528855 44 H 2.785124 5.162859 2.717442 3.615220 2.595562 45 H 4.093637 4.587900 3.808332 2.507207 3.089913 46 H 4.294055 7.284420 6.152561 2.665249 3.062199 47 H 4.448209 8.523814 6.767994 3.942095 2.518464 48 H 3.120803 7.771664 5.644179 3.757214 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879638 10.194103 7.491480 5.571804 42 H 11.069004 12.228263 13.945843 11.707575 9.593792 43 H 9.642458 11.080590 13.085185 11.601529 9.275514 44 H 5.970064 7.005053 8.972212 8.267481 6.075609 45 H 4.825251 5.458157 7.269065 6.604332 4.537436 46 H 5.807181 6.869185 8.447695 6.360253 4.012945 47 H 5.387676 6.975024 8.873102 7.526474 5.129229 48 H 6.709976 8.108906 9.924249 8.078622 5.685056 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550863 7.162900 6.057596 1.779488 0.000000 46 H 3.532092 6.495022 6.137267 4.755935 4.368286 47 H 4.903766 6.924684 6.030561 4.929583 4.843701 48 H 3.521081 5.198986 4.637151 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241478457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2395 2199. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 -0.000004346 -0.000002096 2 9 -0.000001214 -0.000001902 -0.000000538 3 9 0.000001930 0.000004369 0.000001556 4 8 0.000000753 0.000001308 0.000000418 5 7 -0.000002916 0.000000960 0.000001392 6 7 -0.000002998 0.000001949 0.000001932 7 7 -0.000004150 0.000003233 0.000002916 8 7 0.000000851 -0.000001419 -0.000000961 9 7 0.000001250 0.000001616 0.000000422 10 6 -0.000003825 0.000003332 0.000002605 11 6 -0.000003388 0.000002053 0.000002021 12 6 -0.000002031 -0.000000399 0.000000382 13 6 0.000000012 -0.000000007 0.000000022 14 6 0.000000848 -0.000001624 -0.000001059 15 6 0.000002916 -0.000001208 -0.000001470 16 6 0.000000578 -0.000002180 -0.000001292 17 6 0.000000016 -0.000003836 -0.000001927 18 6 0.000000401 -0.000002282 -0.000001223 19 6 0.000001134 0.000000982 0.000000147 20 6 0.000000605 -0.000001433 -0.000000872 21 6 -0.000000133 -0.000002201 -0.000001012 22 6 0.000000014 -0.000001396 -0.000000691 23 6 0.000000925 0.000000156 -0.000000217 24 6 0.000001690 0.000000917 -0.000000056 25 6 0.000001521 0.000000149 -0.000000387 26 6 0.000000186 0.000000637 0.000000278 27 6 0.000001036 0.000002257 0.000000754 28 6 0.000001209 0.000002816 0.000000975 29 6 0.000000527 0.000001833 0.000000772 30 6 -0.000000221 0.000000233 0.000000145 31 6 -0.000000409 -0.000000323 -0.000000055 32 1 -0.000004146 0.000004238 0.000003310 33 1 -0.000003590 0.000001348 0.000001738 34 1 0.000000694 0.000000862 0.000000232 35 1 0.000000316 -0.000002529 -0.000001323 36 1 -0.000000229 -0.000004894 -0.000002334 37 1 -0.000000857 -0.000003431 -0.000001416 38 1 -0.000000540 -0.000002029 -0.000000833 39 1 0.000002374 0.000002172 0.000000347 40 1 0.000002072 0.000000756 -0.000000264 41 1 0.000001521 0.000003035 0.000001040 42 1 0.000000707 0.000002333 0.000000932 43 1 -0.000000757 -0.000000590 -0.000000054 44 1 -0.000002657 -0.000001287 0.000000178 45 1 -0.000002214 -0.000000901 0.000000270 46 1 0.000003476 -0.000000227 -0.000001161 47 1 0.000003548 -0.000002302 -0.000002200 48 1 0.000003144 -0.000000798 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004894 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000077 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 31 DE= 9.55D-12 DEPred=-3.45D-11 R=-2.77D-01 Trust test=-2.77D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00148 0.00275 0.00366 0.00413 0.00709 Eigenvalues --- 0.00956 0.00999 0.01261 0.01370 0.01639 Eigenvalues --- 0.01666 0.01808 0.01898 0.02096 0.02101 Eigenvalues --- 0.02152 0.02161 0.02191 0.02193 0.02202 Eigenvalues --- 0.02211 0.02216 0.02224 0.02233 0.02240 Eigenvalues --- 0.02252 0.02260 0.02272 0.02295 0.02405 Eigenvalues --- 0.02476 0.02513 0.02750 0.03501 0.04602 Eigenvalues --- 0.04776 0.05007 0.05248 0.05448 0.05574 Eigenvalues --- 0.05675 0.05945 0.06503 0.06799 0.06979 Eigenvalues --- 0.07551 0.08215 0.08567 0.09443 0.12669 Eigenvalues --- 0.14801 0.15474 0.15893 0.15964 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16013 0.16030 0.16159 0.16717 0.17134 Eigenvalues --- 0.18859 0.19459 0.21179 0.22015 0.22189 Eigenvalues --- 0.22799 0.22921 0.23353 0.23586 0.24034 Eigenvalues --- 0.24545 0.24655 0.24851 0.24971 0.25014 Eigenvalues --- 0.25125 0.25357 0.25941 0.26378 0.27027 Eigenvalues --- 0.28396 0.28983 0.29567 0.30663 0.31985 Eigenvalues --- 0.33200 0.33376 0.34482 0.34546 0.34616 Eigenvalues --- 0.34669 0.34754 0.35005 0.35373 0.35480 Eigenvalues --- 0.35487 0.35540 0.35549 0.35581 0.35615 Eigenvalues --- 0.35655 0.35906 0.36187 0.36216 0.36466 Eigenvalues --- 0.38784 0.39064 0.40110 0.42322 0.42533 Eigenvalues --- 0.43021 0.43537 0.45802 0.45998 0.46634 Eigenvalues --- 0.46648 0.46945 0.47122 0.47631 0.47716 Eigenvalues --- 0.48128 0.48895 0.49700 0.50762 0.52255 Eigenvalues --- 0.53125 0.53799 0.54156 0.56187 0.59938 Eigenvalues --- 0.64944 0.67585 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.25247369D-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: 0.47792 0.52208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 0.00000 -0.00000 0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 -0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00035 D98 -3.13507 -0.00000 -0.00000 0.00000 0.00000 -3.13507 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 0.00000 -0.00000 0.00000 0.00000 0.00384 D101 -3.10695 0.00000 -0.00000 0.00000 0.00000 -3.10694 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 -0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 -0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.118510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964113 7.929945 6.648883 2 9 0 -2.037576 10.789929 2.893216 3 9 0 2.327141 9.578275 -0.075643 4 8 0 1.106921 8.410608 4.411576 5 7 0 1.141253 11.148678 5.065997 6 7 0 2.166186 10.869325 5.895521 7 7 0 2.746630 12.497972 4.439410 8 7 0 -0.478319 7.356338 6.487915 9 7 0 3.707270 4.247023 12.059633 10 6 0 3.101858 11.703106 5.483621 11 6 0 1.508018 12.114909 4.202002 12 6 0 -0.087020 10.386192 5.128825 13 6 0 -0.047950 9.169281 4.169090 14 6 0 -1.327990 8.296894 4.356261 15 6 0 -1.292870 7.067516 3.438572 16 6 0 -1.457409 7.851004 5.789336 17 6 0 -2.195846 7.247671 8.025651 18 6 0 -0.874415 7.014074 7.765972 19 6 0 2.936631 4.718681 11.336186 20 6 0 0.109130 6.433437 8.698339 21 6 0 -0.140605 6.390735 10.075611 22 6 0 0.781075 5.827106 10.943557 23 6 0 1.976457 5.303311 10.438310 24 6 0 2.241961 5.350206 9.066001 25 6 0 1.311252 5.912887 8.205217 26 6 0 0.046132 9.669476 2.732556 27 6 0 1.161513 9.374758 1.949902 28 6 0 1.245198 9.874591 0.659131 29 6 0 0.256637 10.669349 0.100953 30 6 0 -0.860709 10.970353 0.873266 31 6 0 -0.943758 10.468652 2.161017 32 1 0 4.072704 11.744266 5.955845 33 1 0 0.845902 12.498903 3.437768 34 1 0 1.017190 8.018953 5.297472 35 1 0 -2.197837 8.911690 4.109462 36 1 0 -2.752755 7.038240 8.926573 37 1 0 -1.053521 6.817907 10.477056 38 1 0 0.588007 5.797006 12.009900 39 1 0 3.171670 4.944639 8.683170 40 1 0 1.506363 5.947823 7.139665 41 1 0 1.959985 8.766594 2.354913 42 1 0 0.366801 11.039873 -0.911008 43 1 0 -1.666944 11.587371 0.494299 44 1 0 -0.928745 11.038046 4.887270 45 1 0 -0.183406 10.043600 6.160896 46 1 0 -0.398655 6.477199 3.647660 47 1 0 -2.175074 6.444801 3.602908 48 1 0 -1.273731 7.373816 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810718 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670107 4.225452 4.794529 0.000000 5 N 5.451586 3.867122 5.505357 2.815399 0.000000 6 N 5.960492 5.166406 6.111262 3.060952 1.347826 7 N 7.639452 5.310062 5.393172 4.404085 2.188708 8 N 2.556190 5.209865 7.475821 2.817030 4.361961 9 N 9.345987 12.642629 13.326362 9.087906 10.155207 10 C 7.238134 5.827338 6.001708 3.996198 2.079849 11 C 6.595536 4.004963 5.040210 3.731842 1.347073 12 C 4.076933 2.994264 5.793737 2.417204 1.447061 13 C 4.023596 2.865826 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720610 3.835147 5.635431 2.917127 5.022882 16 C 1.736436 4.166700 7.190567 2.964316 4.260389 17 C 1.717912 6.238151 9.566613 5.032120 5.925676 18 C 2.540383 6.273258 8.849633 4.138595 5.333641 19 C 8.191569 11.527642 12.418412 8.057815 9.158794 20 C 3.985553 7.568806 9.580831 4.825052 6.040917 21 C 4.699343 8.633551 10.922369 6.141458 7.026906 22 C 6.073927 9.868252 11.742417 7.031887 7.936912 23 C 6.757825 10.155977 11.355241 6.836147 7.982958 24 C 6.292910 9.274066 10.072412 5.684897 7.129787 25 C 4.976891 7.950945 9.112614 4.546655 6.107136 26 C 5.236903 2.371300 3.619019 2.351410 2.971915 27 C 6.417842 3.623081 2.345834 2.644315 3.585701 28 C 7.574766 4.074994 1.341005 4.030287 4.588526 29 C 7.794418 3.615893 2.347043 4.940280 5.065962 30 C 6.857561 2.344731 3.605647 4.789937 4.649585 31 C 5.537852 1.354906 4.061304 3.675030 3.639865 32 H 8.034061 6.901158 6.642090 4.721643 3.120891 33 H 6.760388 3.395817 4.802935 4.210771 2.135760 34 H 4.205355 4.773923 5.746113 0.972757 3.140724 35 H 2.828367 2.243372 6.199585 3.356156 4.131416 36 H 2.455134 7.140592 10.644107 6.096367 6.852959 37 H 4.420622 8.617421 11.419630 6.632816 7.269949 38 H 6.775506 10.720862 12.782133 8.052001 8.784319 39 H 7.120267 9.737927 9.944879 5.875598 7.463018 40 H 4.914756 7.351042 8.118777 3.696936 5.610909 41 H 6.586721 4.512665 2.588674 2.254840 3.700624 42 H 8.827151 4.507285 2.583996 5.982534 6.027952 43 H 7.275872 2.555011 4.507107 5.755971 5.383200 44 H 4.111726 2.295064 6.112465 3.357627 2.080643 45 H 3.526755 3.830494 6.738975 2.718773 2.043214 46 H 4.207063 4.674921 5.559642 2.566787 5.119151 47 H 3.479396 4.404850 6.604569 3.910222 5.938444 48 H 4.615497 3.536422 4.889420 3.290636 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436825 6.405706 0.000000 9 N 9.177478 11.272479 7.630926 0.000000 10 C 1.319218 1.359549 5.720198 9.960102 0.000000 11 C 2.202878 1.318052 5.640472 11.335020 2.086254 12 C 2.428616 3.600623 3.343689 10.006104 3.468297 13 C 3.282242 4.354645 2.974715 10.029505 4.250829 14 C 4.603910 5.853076 2.480028 10.054712 5.700594 15 C 5.696966 6.841717 3.169449 10.357571 6.707052 16 C 4.717200 6.410192 1.300509 8.887024 5.976543 17 C 6.056497 8.053251 2.307886 7.753946 7.374177 18 C 5.254217 7.365536 1.381110 6.861773 6.557964 19 C 8.247717 10.398028 6.490366 1.157463 9.113836 20 C 5.635989 7.865969 2.466337 5.387514 6.860047 21 C 6.546159 8.797797 3.730684 4.830941 7.734418 22 C 7.268093 9.521964 4.876204 3.507835 8.350109 23 C 7.187033 9.399102 5.083942 2.596179 8.171466 24 C 6.365403 8.529396 4.251002 3.510837 7.343855 25 C 5.534608 7.720425 2.869711 4.834514 6.643793 26 C 3.992320 4.266900 4.441664 11.393037 4.587098 27 C 4.337166 4.297059 5.230357 11.618141 4.655460 28 C 5.409021 4.840139 6.579273 12.950011 5.483280 29 C 6.104375 5.325987 7.232530 14.005826 6.175520 30 C 5.864754 5.297537 6.688170 13.827668 6.123253 31 C 4.876353 4.788339 5.350251 12.582660 5.378716 32 H 2.098565 2.150842 6.344196 9.674627 1.080385 33 H 3.230979 2.148501 6.123964 12.272633 3.147721 34 H 3.130890 4.877381 2.023057 8.197000 4.237154 35 H 5.105589 6.117029 3.321582 10.946901 6.145493 36 H 6.932566 8.954694 3.349821 7.703173 8.239623 37 H 6.911654 9.119071 4.066203 5.637298 8.128145 38 H 8.099673 10.338032 5.836170 3.483493 9.153894 39 H 6.624492 8.674272 4.894676 3.489131 7.477892 40 H 5.119028 7.192642 2.519455 5.651796 6.197691 41 H 4.123094 4.345931 5.001585 10.847170 4.440246 42 H 7.042423 6.034618 8.308233 15.017959 6.986536 43 H 6.661957 5.989385 7.432220 14.714613 6.902767 44 H 3.259392 3.979994 4.039792 10.911160 4.128402 45 H 2.504561 4.191965 2.723103 9.139626 3.742408 46 H 5.560761 6.838815 2.974270 9.622556 6.552438 47 H 6.609011 7.846260 3.468882 10.533204 7.683285 48 H 6.028158 6.827842 4.174210 11.317447 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758568 2.549908 1.560319 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430863 2.956589 2.519846 1.506410 2.483349 17 C 7.213106 4.763303 4.814468 3.913881 4.678581 18 C 6.663060 4.352667 4.273818 3.671170 4.347914 19 C 10.375051 8.932775 8.948901 8.928043 9.261642 20 C 7.379231 5.329557 5.293733 4.938768 5.480220 21 C 8.365608 6.359028 6.528085 6.144452 6.770232 22 C 9.247350 7.439756 7.599396 7.344418 7.884458 23 C 9.247099 7.634412 7.638525 7.541368 7.924472 24 C 8.364111 6.803430 6.618819 6.603724 6.863829 25 C 7.384410 5.606229 5.361143 5.240568 5.552975 26 C 3.205702 2.504700 1.524033 2.531523 3.010245 27 C 3.563769 3.561936 2.535709 3.626290 3.682865 28 C 4.200004 4.691984 3.806509 4.772756 4.695396 29 C 4.524843 5.047552 4.346576 5.123206 5.149162 30 C 4.242801 4.364587 3.842772 4.415539 4.690383 31 C 3.589845 3.090095 2.554055 3.111794 3.649897 32 H 3.129051 4.453272 5.177145 6.603828 7.549705 33 H 1.081621 2.862441 3.524229 4.819369 5.837321 34 H 4.268233 2.617545 1.931586 2.542243 3.114020 35 H 4.899238 2.769261 2.166085 1.093398 2.161027 36 H 8.139307 5.721697 5.872899 4.949941 5.678933 37 H 8.602093 6.501565 6.806655 6.302925 7.046975 38 H 10.085910 8.298522 8.558912 8.276392 8.866767 39 H 8.617504 7.270690 6.970687 7.085668 7.207256 40 H 6.831018 5.126545 4.649516 4.615087 4.773627 41 H 3.850613 3.808926 2.735909 3.877730 3.826519 42 H 5.347986 6.092031 5.429414 6.175790 6.119883 43 H 4.909760 5.041609 4.687471 5.084966 5.407195 44 H 2.750825 1.091679 2.187205 2.820511 4.242219 45 H 3.314890 1.091709 2.179466 2.760030 4.183185 46 H 5.977162 4.191801 2.764451 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171483 1.092275 48 H 5.787798 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399727 26 C 3.861526 6.237665 5.764880 10.338656 6.787229 27 C 4.890995 7.260240 6.598826 10.626967 7.436416 28 C 6.141498 8.544420 7.948743 11.976805 8.818223 29 C 6.575617 8.973483 8.566962 12.993201 9.585393 30 C 5.852703 8.172977 7.947435 12.766201 9.097030 31 C 4.503401 6.807083 6.584409 11.502318 7.754232 32 H 6.765158 7.987377 7.079919 8.921747 7.171896 33 H 5.695444 7.607650 7.195567 11.282199 8.062650 34 H 2.528592 4.285025 3.268248 7.144377 3.860613 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817170 2.738428 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772191 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192727 6.354896 9.899631 7.007734 42 H 7.641417 10.040510 9.645603 14.019817 10.659512 43 H 6.483962 8.708271 8.626724 13.635186 9.850063 44 H 3.354169 5.081527 4.947952 9.821610 6.066618 45 H 2.562932 3.917199 3.497397 8.054379 4.422383 46 H 2.755916 4.794823 4.180320 8.563290 5.076329 47 H 2.696835 4.495073 4.398510 9.429348 5.584007 48 H 3.437351 5.711760 5.402545 10.237532 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095300 9.064667 7.974352 6.757404 27 C 8.753688 9.675557 9.449544 8.246409 7.150940 28 C 10.135473 11.061961 10.819598 9.598910 8.523079 29 C 10.860854 11.886313 11.773407 10.611639 9.455963 30 C 10.304106 11.426251 11.474099 10.408339 9.168036 31 C 8.939534 10.082262 10.184399 9.166575 7.897621 32 H 7.961453 8.409809 8.122355 7.342254 6.833028 33 H 9.074353 10.042607 10.102589 9.204883 8.143754 34 H 5.179015 6.061207 5.892633 4.777456 3.602356 35 H 6.795760 8.068051 8.396395 7.547401 6.171040 36 H 2.926239 4.245353 5.259351 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873683 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346638 9.153973 8.794083 7.535908 6.541449 42 H 11.940593 12.956670 12.818197 11.637408 10.501597 43 H 11.006192 12.180330 12.314509 11.298488 10.026349 44 H 7.009818 8.170434 8.493611 7.737357 6.503354 45 H 5.354460 6.448480 6.740298 6.029095 4.845208 46 H 6.433709 7.419198 7.289176 6.131997 4.900362 47 H 6.785121 7.937600 8.078423 7.110114 5.798159 48 H 7.830424 8.931628 8.923135 7.811596 6.529207 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559463 5.489735 6.288534 7.070897 7.125315 33 H 3.023676 3.474714 3.842821 3.850823 3.438845 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018162 4.061892 36 H 7.288554 8.333952 9.611406 10.006646 9.159536 37 H 8.325741 9.173670 10.536559 11.145117 10.464834 38 H 10.067709 10.692651 12.078848 12.871385 12.364745 39 H 8.216014 8.306840 9.612541 10.720270 10.656637 40 H 5.950259 6.228680 7.581890 8.567269 8.372371 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970370 4.894571 4.944684 4.015151 45 H 3.456324 4.470864 5.686730 6.108037 5.410789 46 H 3.350505 3.703020 4.814129 5.530160 5.300867 47 H 4.011209 4.738132 5.668117 6.001976 5.446019 48 H 2.670071 3.182462 3.949123 4.294572 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418163 0.000000 33 H 2.992474 4.162024 0.000000 34 H 4.436631 4.862877 4.853637 0.000000 35 H 2.791645 7.124066 4.752223 3.541857 0.000000 36 H 7.798266 8.806748 8.537925 5.323970 5.198299 37 H 9.082758 8.425470 9.243003 5.706001 6.799974 38 H 11.007774 9.174126 10.884089 7.083639 8.937511 39 H 9.486303 7.381402 9.486325 5.055309 8.092460 40 H 7.157369 6.448743 7.553602 2.814702 5.629187 41 H 3.371398 5.128043 4.042757 3.179069 4.515194 42 H 3.388392 7.834766 4.611958 6.934998 6.025915 43 H 2.133653 7.924435 3.976090 6.558098 4.528853 44 H 2.785120 5.162858 2.717450 3.615225 2.595568 45 H 4.093634 4.587895 3.808335 2.507215 3.089909 46 H 4.294059 7.284419 6.152552 2.665239 3.062199 47 H 4.448209 8.523812 6.767993 3.942087 2.518463 48 H 3.120806 7.771668 5.644174 3.757205 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269452 8.879628 10.194093 7.491486 5.571813 42 H 11.068998 12.228259 13.945840 11.707580 9.593796 43 H 9.642449 11.080591 13.085189 11.601538 9.275520 44 H 5.970044 7.005058 8.972229 8.267519 6.075641 45 H 4.825217 5.458152 7.269077 6.604378 4.537477 46 H 5.807191 6.869175 8.447675 6.360214 4.012908 47 H 5.387698 6.975026 8.873092 7.526435 5.129192 48 H 6.709988 8.108903 9.924237 8.078590 5.685027 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941252 4.488306 0.000000 45 H 4.550865 7.162899 6.057593 1.779488 0.000000 46 H 3.532097 6.495027 6.137271 4.755939 4.368284 47 H 4.903767 6.924685 6.030561 4.929586 4.843697 48 H 3.521079 5.198989 4.637155 4.447563 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243164494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000027 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3090 1525. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3026 2459. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000004253 -0.000002115 2 9 -0.000001158 -0.000001894 -0.000000606 3 9 0.000002012 0.000004327 0.000001488 4 8 0.000000771 0.000001266 0.000000324 5 7 -0.000002712 0.000001413 0.000001518 6 7 -0.000003116 0.000001858 0.000001541 7 7 -0.000004173 0.000003546 0.000002927 8 7 0.000000730 -0.000001190 -0.000000598 9 7 0.000001320 0.000001636 0.000000502 10 6 -0.000003631 0.000003098 0.000002908 11 6 -0.000003920 0.000001392 0.000001855 12 6 -0.000002018 -0.000000163 0.000000548 13 6 -0.000000040 -0.000000104 0.000000046 14 6 0.000000975 -0.000001455 -0.000001088 15 6 0.000002827 -0.000001204 -0.000001478 16 6 0.000000709 -0.000002487 -0.000001256 17 6 0.000000072 -0.000004223 -0.000001930 18 6 0.000000576 -0.000002123 -0.000001399 19 6 0.000000933 0.000001045 -0.000000082 20 6 0.000000535 -0.000001412 -0.000000865 21 6 -0.000000180 -0.000002219 -0.000001052 22 6 0.000000013 -0.000001472 -0.000000681 23 6 0.000001047 0.000000120 -0.000000135 24 6 0.000001690 0.000001005 -0.000000064 25 6 0.000001532 0.000000151 -0.000000392 26 6 0.000000269 0.000000703 0.000000223 27 6 0.000001033 0.000002192 0.000000817 28 6 0.000001134 0.000002816 0.000001011 29 6 0.000000549 0.000001860 0.000000711 30 6 -0.000000257 0.000000242 0.000000270 31 6 -0.000000435 -0.000000284 -0.000000119 32 1 -0.000004027 0.000004263 0.000003327 33 1 -0.000003495 0.000001365 0.000001785 34 1 0.000000677 0.000000874 0.000000176 35 1 0.000000334 -0.000002519 -0.000001322 36 1 -0.000000278 -0.000004952 -0.000002307 37 1 -0.000000882 -0.000003483 -0.000001415 38 1 -0.000000588 -0.000002063 -0.000000829 39 1 0.000002387 0.000002250 0.000000349 40 1 0.000002111 0.000000802 -0.000000203 41 1 0.000001489 0.000003023 0.000001017 42 1 0.000000706 0.000002337 0.000000916 43 1 -0.000000743 -0.000000582 -0.000000044 44 1 -0.000002643 -0.000001367 0.000000225 45 1 -0.000002240 -0.000000817 0.000000214 46 1 0.000003511 -0.000000211 -0.000001139 47 1 0.000003562 -0.000002299 -0.000002208 48 1 0.000003134 -0.000000810 -0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004952 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000108 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 32 DE= 7.28D-12 DEPred=-7.12D-12 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00083 0.00289 0.00366 0.00452 0.00678 Eigenvalues --- 0.01001 0.01103 0.01257 0.01440 0.01640 Eigenvalues --- 0.01676 0.01817 0.01898 0.02094 0.02101 Eigenvalues --- 0.02152 0.02160 0.02190 0.02193 0.02202 Eigenvalues --- 0.02210 0.02218 0.02225 0.02231 0.02236 Eigenvalues --- 0.02252 0.02259 0.02272 0.02290 0.02412 Eigenvalues --- 0.02469 0.02502 0.02945 0.03541 0.04539 Eigenvalues --- 0.04699 0.05020 0.05253 0.05419 0.05574 Eigenvalues --- 0.05671 0.05954 0.06511 0.06981 0.07164 Eigenvalues --- 0.07750 0.08201 0.08638 0.09450 0.12634 Eigenvalues --- 0.15215 0.15438 0.15907 0.15968 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16017 0.16029 0.16214 0.16785 0.17023 Eigenvalues --- 0.18843 0.19730 0.21528 0.21869 0.22021 Eigenvalues --- 0.22566 0.22940 0.23399 0.23604 0.24036 Eigenvalues --- 0.24545 0.24731 0.24892 0.24987 0.25046 Eigenvalues --- 0.25143 0.25456 0.25952 0.26566 0.27097 Eigenvalues --- 0.28482 0.29005 0.29543 0.30675 0.32147 Eigenvalues --- 0.33288 0.33502 0.34021 0.34468 0.34575 Eigenvalues --- 0.34633 0.34726 0.34990 0.35362 0.35469 Eigenvalues --- 0.35496 0.35532 0.35549 0.35592 0.35658 Eigenvalues --- 0.35666 0.35907 0.36242 0.36313 0.36372 Eigenvalues --- 0.38391 0.39198 0.40085 0.42288 0.42521 Eigenvalues --- 0.42907 0.43599 0.45803 0.45910 0.46641 Eigenvalues --- 0.46793 0.47065 0.47354 0.47626 0.47777 Eigenvalues --- 0.48108 0.48853 0.49779 0.51010 0.52219 Eigenvalues --- 0.52903 0.53790 0.54265 0.56417 0.60000 Eigenvalues --- 0.64910 0.67237 1.29568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.36892740D-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: 0.57457 0.42543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 -0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 0.00000 1.92540 A27 1.93629 -0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 -0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 -0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 0.00000 -0.00000 0.00000 0.00000 1.89767 A38 1.89484 -0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 -0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 -0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -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 0.000110 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.645229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929902 6.648864 2 9 0 -2.037564 10.789945 2.893238 3 9 0 2.327129 9.578281 -0.075651 4 8 0 1.106919 8.410583 4.411561 5 7 0 1.141269 11.148657 5.065997 6 7 0 2.166221 10.869284 5.895490 7 7 0 2.746628 12.497973 4.439410 8 7 0 -0.478321 7.356335 6.487912 9 7 0 3.707275 4.247082 12.059660 10 6 0 3.101882 11.703078 5.483589 11 6 0 1.508011 12.114911 4.202019 12 6 0 -0.087003 10.386171 5.128836 13 6 0 -0.047947 9.169268 4.169089 14 6 0 -1.327993 8.296890 4.356256 15 6 0 -1.292885 7.067519 3.438556 16 6 0 -1.457413 7.850989 5.789328 17 6 0 -2.195859 7.247631 8.025634 18 6 0 -0.874421 7.014059 7.765964 19 6 0 2.936634 4.718726 11.336206 20 6 0 0.109126 6.433436 8.698338 21 6 0 -0.140616 6.390738 10.075609 22 6 0 0.781067 5.827124 10.943562 23 6 0 1.976457 5.303340 10.438323 24 6 0 2.241967 5.350231 9.066015 25 6 0 1.311255 5.912897 8.205224 26 6 0 0.046134 9.669476 2.732558 27 6 0 1.161508 9.374756 1.949897 28 6 0 1.245192 9.874600 0.659129 29 6 0 0.256636 10.669372 0.100963 30 6 0 -0.860704 10.970379 0.873285 31 6 0 -0.943752 10.468666 2.161031 32 1 0 4.072739 11.744227 5.955793 33 1 0 0.845877 12.498926 3.437811 34 1 0 1.017193 8.018931 5.297459 35 1 0 -2.197836 8.911694 4.109464 36 1 0 -2.752771 7.038186 8.926551 37 1 0 -1.053537 6.817903 10.477047 38 1 0 0.587995 5.797028 12.009904 39 1 0 3.171682 4.944672 8.683190 40 1 0 1.506371 5.947829 7.139673 41 1 0 1.959977 8.766580 2.354899 42 1 0 0.366799 11.039905 -0.910994 43 1 0 -1.666936 11.587407 0.494327 44 1 0 -0.928732 11.038027 4.887298 45 1 0 -0.183376 10.043568 6.160904 46 1 0 -0.398673 6.477194 3.647637 47 1 0 -2.175093 6.444809 3.602891 48 1 0 -1.273747 7.373827 2.390215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810727 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670116 4.225452 4.794529 0.000000 5 N 5.451615 3.867109 5.505351 2.815407 0.000000 6 N 5.960536 5.166393 6.111228 3.060944 1.347826 7 N 7.639480 5.310037 5.393176 4.404109 2.188708 8 N 2.556190 5.209857 7.475825 2.817030 4.361952 9 N 9.345986 12.642608 13.326375 9.087904 10.155169 10 C 7.238174 5.827318 6.001680 3.996203 2.079849 11 C 6.595556 4.004940 5.040229 3.731867 1.347073 12 C 4.076956 2.994264 5.793738 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402894 2.477228 14 C 2.840363 2.976448 5.885888 2.438193 3.838433 15 C 3.720595 3.835150 5.635431 2.917126 5.022883 16 C 1.736436 4.166699 7.190569 2.964319 4.260396 17 C 1.717912 6.238152 9.566617 5.032129 5.925696 18 C 2.540383 6.273252 8.849638 4.138600 5.333642 19 C 8.191568 11.527622 12.418424 8.057814 9.158759 20 C 3.985552 7.568794 9.580839 4.825055 6.040905 21 C 4.699342 8.633533 10.922375 6.141462 7.026894 22 C 6.073926 9.868232 11.742426 7.031890 7.936891 23 C 6.757824 10.155960 11.355252 6.836147 7.982929 24 C 6.292911 9.274053 10.072424 5.684895 7.129757 25 C 4.976891 7.950936 9.112625 4.546654 6.107113 26 C 5.236910 2.371300 3.619019 2.351410 2.971907 27 C 6.417846 3.623081 2.345834 2.644315 3.585696 28 C 7.574769 4.074995 1.341005 4.030287 4.588519 29 C 7.794421 3.615893 2.347044 4.940280 5.065950 30 C 6.857565 2.344731 3.605648 4.789937 4.649572 31 C 5.537858 1.354906 4.061304 3.675030 3.639853 32 H 8.034107 6.901137 6.642047 4.721644 3.120891 33 H 6.760396 3.395792 4.802988 4.210805 2.135760 34 H 4.205368 4.773923 5.746113 0.972757 3.140725 35 H 2.828368 2.243373 6.199583 3.356156 4.131414 36 H 2.455134 7.140594 10.644111 6.096377 6.852984 37 H 4.420620 8.617401 11.419634 6.632822 7.269943 38 H 6.775505 10.720839 12.782140 8.052004 8.784298 39 H 7.120268 9.737916 9.944893 5.875593 7.462982 40 H 4.914758 7.351039 8.118788 3.696932 5.610886 41 H 6.586725 4.512665 2.588674 2.254840 3.700625 42 H 8.827153 4.507285 2.583996 5.982534 6.027940 43 H 7.275876 2.555011 4.507107 5.755971 5.383185 44 H 4.111737 2.295066 6.112475 3.357628 2.080643 45 H 3.526791 3.830500 6.738972 2.718769 2.043215 46 H 4.207050 4.674923 5.559642 2.566785 5.119154 47 H 3.479372 4.404853 6.604568 3.910220 5.938445 48 H 4.615484 3.536426 4.889419 3.290635 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405708 0.000000 9 N 9.177440 11.272456 7.630926 0.000000 10 C 1.319218 1.359549 5.720200 9.960074 0.000000 11 C 2.202878 1.318052 5.640468 11.334991 2.086253 12 C 2.428616 3.600622 3.343669 10.006063 3.468297 13 C 3.282233 4.354652 2.974709 10.029493 4.250827 14 C 4.603910 5.853080 2.480029 10.054715 5.700596 15 C 5.696960 6.841725 3.169464 10.357601 6.707052 16 C 4.717213 6.410203 1.300509 8.887024 5.976557 17 C 6.056536 8.053277 2.307887 7.753945 7.374215 18 C 5.254231 7.365547 1.381110 6.861773 6.557982 19 C 8.247684 10.398008 6.490366 1.157463 9.113813 20 C 5.635987 7.865971 2.466337 5.387514 6.860053 21 C 6.546164 8.797797 3.730682 4.830940 7.734429 22 C 7.268086 9.521957 4.876204 3.507834 8.350109 23 C 7.187008 9.399088 5.083942 2.596179 8.171451 24 C 6.365369 8.529383 4.251004 3.510837 7.343834 25 C 5.534584 7.720419 2.869713 4.834514 6.643782 26 C 3.992298 4.266896 4.441662 11.393030 4.587080 27 C 4.337139 4.297065 5.230358 11.618144 4.655440 28 C 5.408989 4.840136 6.579275 12.950016 5.483251 29 C 6.104344 5.325970 7.232530 14.005825 6.175487 30 C 5.864729 5.297512 6.688167 13.827659 6.123222 31 C 4.876332 4.788320 5.350246 12.582648 5.378692 32 H 2.098564 2.150842 6.344202 9.674603 1.080385 33 H 3.230979 2.148501 6.123958 12.272604 3.147720 34 H 3.130882 4.877398 2.023061 8.196996 4.237158 35 H 5.105589 6.117024 3.321580 10.946898 6.145491 36 H 6.932613 8.954724 3.349821 7.703170 8.239670 37 H 6.911672 9.119074 4.066200 5.637297 8.128165 38 H 8.099670 10.338024 5.836169 3.483492 9.153898 39 H 6.624444 8.674255 4.894679 3.489132 7.477858 40 H 5.118995 7.192638 2.519460 5.651796 6.197673 41 H 4.123068 4.345952 5.001588 10.847180 4.440233 42 H 7.042390 6.034598 8.308233 15.017959 6.986500 43 H 6.661933 5.989353 7.432216 14.714599 6.902734 44 H 3.259395 3.979989 4.039764 10.911108 4.128402 45 H 2.504567 4.191964 2.723078 9.139570 3.742412 46 H 5.560754 6.838831 2.974289 9.622595 6.552440 47 H 6.609009 7.846266 3.468900 10.533243 7.683286 48 H 6.028147 6.827846 4.174223 11.317477 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331502 1.550320 0.000000 14 C 4.758571 2.549908 1.560318 0.000000 15 C 5.822720 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956589 2.519847 1.506411 2.483349 17 C 7.213120 4.763312 4.814473 3.913881 4.678577 18 C 6.663062 4.352656 4.273816 3.671171 4.347923 19 C 10.375025 8.932735 8.948889 8.928046 9.261670 20 C 7.379223 5.329534 5.293727 4.938770 5.480237 21 C 8.365596 6.359003 6.528078 6.144451 6.770246 22 C 9.247331 7.439725 7.599387 7.344419 7.884477 23 C 9.247077 7.634376 7.638515 7.541370 7.924497 24 C 8.364093 6.803395 6.618810 6.603730 6.863858 25 C 7.384399 5.606199 5.361135 5.240573 5.553001 26 C 3.205707 2.504700 1.524033 2.531523 3.010246 27 C 3.563786 3.561937 2.535709 3.626290 3.682865 28 C 4.200016 4.691985 3.806510 4.772756 4.695397 29 C 4.524840 5.047553 4.346576 5.123206 5.149164 30 C 4.242787 4.364588 3.842772 4.415540 4.690385 31 C 3.589834 3.090096 2.554055 3.111795 3.649899 32 H 3.129050 4.453272 5.177140 6.603829 7.549702 33 H 1.081621 2.862440 3.524246 4.819373 5.837335 34 H 4.268249 2.617539 1.931585 2.542248 3.114027 35 H 4.899232 2.769263 2.166085 1.093398 2.161026 36 H 8.139325 5.721709 5.872906 4.949941 5.678927 37 H 8.602082 6.501545 6.806649 6.302921 7.046982 38 H 10.085889 8.298492 8.558903 8.276391 8.866784 39 H 8.617484 7.270652 6.970677 7.085676 7.207290 40 H 6.831011 5.126518 4.649510 4.615096 4.773657 41 H 3.850642 3.808927 2.735909 3.877729 3.826517 42 H 5.347982 6.092032 5.429414 6.175790 6.119885 43 H 4.909738 5.041609 4.687472 5.084966 5.407198 44 H 2.750819 1.091679 2.187205 2.820505 4.242216 45 H 3.314888 1.091709 2.179465 2.760034 4.183187 46 H 5.977177 4.191800 2.764450 2.162653 1.091702 47 H 6.787804 4.714124 3.502572 2.171484 1.092275 48 H 5.787806 4.240592 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026663 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154308 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237668 5.764880 10.338649 6.787227 27 C 4.890997 7.260245 6.598829 10.626970 7.436419 28 C 6.141499 8.544424 7.948746 11.976810 8.818227 29 C 6.575617 8.973485 8.566962 12.993200 9.585393 30 C 5.852704 8.172979 7.947433 12.766192 9.097026 31 C 4.503401 6.807085 6.584406 11.502306 7.754226 32 H 6.765175 7.987423 7.079944 8.921728 7.171910 33 H 5.695445 7.607652 7.195561 11.282172 8.062637 34 H 2.528600 4.285037 3.268255 7.144373 3.860616 35 H 2.120205 4.255055 4.326944 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817166 2.738429 2.724065 4.589789 2.159493 38 H 6.862799 5.072328 4.650898 2.670713 3.405995 39 H 6.184629 5.877627 4.636229 2.672975 3.405275 40 H 3.772196 4.022551 2.682770 4.600787 2.148847 41 H 4.930737 7.192733 6.354901 9.899639 7.007741 42 H 7.641417 10.040512 9.645604 14.019817 10.659513 43 H 6.483962 8.708271 8.626720 13.635174 9.850056 44 H 3.354158 5.081522 4.947928 9.821559 6.066583 45 H 2.562937 3.917215 3.497384 8.054326 4.422351 46 H 2.755918 4.794820 4.180332 8.563327 5.076352 47 H 2.696835 4.495065 4.398520 9.429384 5.584028 48 H 3.437352 5.711756 5.402553 10.237560 6.526032 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043966 9.095295 9.064662 7.974349 6.757402 27 C 8.753690 9.675560 9.449548 8.246413 7.150945 28 C 10.135475 11.061964 10.819602 9.598917 8.523086 29 C 10.860851 11.886309 11.773406 10.611642 9.455967 30 C 10.304097 11.426241 11.474091 10.408336 9.168035 31 C 8.939523 10.082251 10.184389 9.166569 7.897617 32 H 7.961475 8.409819 8.122346 7.342234 6.833019 33 H 9.074331 10.042582 10.102566 9.204868 8.143745 34 H 5.179020 6.061209 5.892631 4.777452 3.602353 35 H 6.795754 8.068045 8.396392 7.547402 6.171042 36 H 2.926240 4.245353 5.259348 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153981 8.794092 7.535917 6.541456 42 H 11.940590 12.956667 12.818197 11.637412 10.501602 43 H 11.006179 12.180316 12.314498 11.298483 10.026346 44 H 7.009778 8.170389 8.493564 7.737314 6.503317 45 H 5.354429 6.448440 6.740249 6.029045 4.845164 46 H 6.433731 7.419225 7.289210 6.132034 4.900396 47 H 6.785139 7.937624 8.078456 7.110151 5.798192 48 H 7.830437 8.931646 8.923160 7.811626 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559441 5.489705 6.288495 7.070854 7.125278 33 H 3.023699 3.474759 3.842865 3.850847 3.438847 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968545 5.018161 4.061891 36 H 7.288559 8.333957 9.611410 10.006649 9.159539 37 H 8.325735 9.173670 10.536559 11.145110 10.464822 38 H 10.067702 10.692652 12.078849 12.871380 12.364732 39 H 8.216011 8.306845 9.612549 10.720275 10.656637 40 H 5.950261 6.228686 7.581899 8.567277 8.372375 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732434 3.970378 4.894580 4.944694 4.015160 45 H 3.456324 4.470862 5.686728 6.108037 5.410792 46 H 3.350506 3.703020 4.814130 5.530162 5.300870 47 H 4.011210 4.738131 5.668117 6.001978 5.446022 48 H 2.670073 3.182462 3.949123 4.294573 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418135 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862879 4.853658 0.000000 35 H 2.791644 7.124064 4.752214 3.541860 0.000000 36 H 7.798269 8.806805 8.537927 5.323983 5.198299 37 H 9.082745 8.425504 9.242978 5.706008 6.799964 38 H 11.007759 9.174142 10.884058 7.083642 8.937503 39 H 9.486299 7.381365 9.486312 5.055301 8.092464 40 H 7.157370 6.448724 7.553602 2.814695 5.629193 41 H 3.371397 5.128019 4.042811 3.179069 4.515192 42 H 3.388391 7.834719 4.611981 6.934998 6.025914 43 H 2.133653 7.924397 3.976077 6.558098 4.528853 44 H 2.785127 5.162859 2.717439 3.615218 2.595563 45 H 4.093637 4.587900 3.808330 2.507202 3.089919 46 H 4.294061 7.284418 6.152576 2.665248 3.062199 47 H 4.448211 8.523813 6.768001 3.942095 2.518463 48 H 3.120809 7.771657 5.644191 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879634 10.194101 7.491494 5.571820 42 H 11.069000 12.228252 13.945835 11.707588 9.593805 43 H 9.642450 11.080575 13.085172 11.601536 9.275523 44 H 5.970042 7.005021 8.972182 8.267477 6.075609 45 H 4.825237 5.458131 7.269039 6.604324 4.537435 46 H 5.807186 6.869190 8.447701 6.360256 4.012946 47 H 5.387686 6.975035 8.873114 7.526477 5.129229 48 H 6.709981 8.108909 9.924253 8.078624 5.685057 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462864 5.941263 4.488313 0.000000 45 H 4.550861 7.162899 6.057597 1.779487 0.000000 46 H 3.532095 6.495029 6.137274 4.755935 4.368282 47 H 4.903765 6.924687 6.030565 4.929581 4.843701 48 H 3.521076 5.198990 4.637159 4.447563 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244454422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000038 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2208 1207. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2917 914. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000198 -0.000004377 -0.000002160 2 9 -0.000001242 -0.000001871 -0.000000557 3 9 0.000002013 0.000004359 0.000001475 4 8 0.000000747 0.000001204 0.000000377 5 7 -0.000003263 0.000001185 0.000001326 6 7 -0.000002800 0.000002145 0.000001839 7 7 -0.000003972 0.000002908 0.000002882 8 7 0.000000686 -0.000001320 -0.000000982 9 7 0.000001149 0.000001687 0.000000286 10 6 -0.000003611 0.000003489 0.000002889 11 6 -0.000003723 0.000001738 0.000002057 12 6 -0.000002053 -0.000000660 0.000000367 13 6 -0.000000170 0.000000341 -0.000000020 14 6 0.000001102 -0.000001661 -0.000000974 15 6 0.000002948 -0.000001154 -0.000001394 16 6 0.000000531 -0.000002198 -0.000001310 17 6 -0.000000013 -0.000003885 -0.000001870 18 6 0.000000433 -0.000002316 -0.000001135 19 6 0.000001258 0.000000871 0.000000317 20 6 0.000000708 -0.000001479 -0.000000873 21 6 -0.000000088 -0.000002240 -0.000001146 22 6 0.000000194 -0.000001528 -0.000000829 23 6 0.000000830 0.000000224 -0.000000239 24 6 0.000001601 0.000001005 0.000000102 25 6 0.000001395 0.000000203 -0.000000307 26 6 0.000000260 0.000000556 0.000000232 27 6 0.000001077 0.000002224 0.000000773 28 6 0.000000942 0.000002843 0.000001185 29 6 0.000000725 0.000001812 0.000000604 30 6 -0.000000245 0.000000198 0.000000221 31 6 -0.000000392 -0.000000326 0.000000024 32 1 -0.000004108 0.000004294 0.000003330 33 1 -0.000003546 0.000001335 0.000001657 34 1 0.000000682 0.000000883 0.000000230 35 1 0.000000298 -0.000002467 -0.000001354 36 1 -0.000000228 -0.000004930 -0.000002332 37 1 -0.000000925 -0.000003430 -0.000001421 38 1 -0.000000541 -0.000002070 -0.000000856 39 1 0.000002371 0.000002210 0.000000373 40 1 0.000002079 0.000000806 -0.000000296 41 1 0.000001505 0.000003098 0.000001013 42 1 0.000000678 0.000002322 0.000000955 43 1 -0.000000791 -0.000000588 -0.000000075 44 1 -0.000002628 -0.000001231 0.000000065 45 1 -0.000002185 -0.000000825 0.000000301 46 1 0.000003454 -0.000000201 -0.000001195 47 1 0.000003494 -0.000002356 -0.000002201 48 1 0.000003167 -0.000000826 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000073 Search for a local minimum. Step number 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 33 DE= -4.73D-11 DEPred=-3.65D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00256 0.00302 0.00393 0.00659 Eigenvalues --- 0.00976 0.01020 0.01280 0.01362 0.01628 Eigenvalues --- 0.01649 0.01813 0.01893 0.02098 0.02102 Eigenvalues --- 0.02152 0.02161 0.02190 0.02195 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02229 0.02235 Eigenvalues --- 0.02253 0.02263 0.02272 0.02289 0.02377 Eigenvalues --- 0.02467 0.02515 0.02774 0.03515 0.04583 Eigenvalues --- 0.04847 0.05022 0.05286 0.05454 0.05575 Eigenvalues --- 0.05672 0.05946 0.06499 0.06872 0.07269 Eigenvalues --- 0.07565 0.08225 0.08573 0.09509 0.12656 Eigenvalues --- 0.15157 0.15577 0.15892 0.15965 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16013 0.16029 0.16172 0.16707 0.17330 Eigenvalues --- 0.18828 0.19551 0.21389 0.22016 0.22229 Eigenvalues --- 0.22770 0.22943 0.23362 0.23584 0.24055 Eigenvalues --- 0.24573 0.24675 0.24833 0.24978 0.25003 Eigenvalues --- 0.25119 0.25455 0.25941 0.26461 0.26909 Eigenvalues --- 0.28459 0.29003 0.29522 0.30692 0.31927 Eigenvalues --- 0.33128 0.33434 0.33938 0.34502 0.34575 Eigenvalues --- 0.34632 0.34728 0.34987 0.35377 0.35485 Eigenvalues --- 0.35488 0.35538 0.35556 0.35590 0.35616 Eigenvalues --- 0.35675 0.35886 0.36145 0.36315 0.36349 Eigenvalues --- 0.38844 0.38962 0.40062 0.42359 0.42520 Eigenvalues --- 0.43078 0.43651 0.45803 0.46012 0.46638 Eigenvalues --- 0.46708 0.46966 0.47195 0.47555 0.47734 Eigenvalues --- 0.48124 0.48813 0.49800 0.50809 0.52438 Eigenvalues --- 0.53215 0.53776 0.54174 0.56325 0.59889 Eigenvalues --- 0.64871 0.67268 1.29635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.46932348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81921 0.18079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 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2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -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 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.435732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964126 7.929904 6.648870 2 9 0 -2.037568 10.789944 2.893229 3 9 0 2.327127 9.578267 -0.075650 4 8 0 1.106917 8.410596 4.411570 5 7 0 1.141269 11.148666 5.065996 6 7 0 2.166205 10.869306 5.895513 7 7 0 2.746649 12.497954 4.439403 8 7 0 -0.478320 7.356347 6.487918 9 7 0 3.707279 4.247067 12.059649 10 6 0 3.101879 11.703083 5.483609 11 6 0 1.508034 12.114896 4.202000 12 6 0 -0.087008 10.386187 5.128830 13 6 0 -0.047950 9.169278 4.169091 14 6 0 -1.327995 8.296900 4.356263 15 6 0 -1.292889 7.067528 3.438564 16 6 0 -1.457413 7.851000 5.789335 17 6 0 -2.195859 7.247629 8.025637 18 6 0 -0.874420 7.014063 7.765968 19 6 0 2.936638 4.718716 11.336198 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140621 6.390716 10.075608 22 6 0 0.781062 5.827097 10.943558 23 6 0 1.976460 5.303333 10.438318 24 6 0 2.241978 5.350248 9.066013 25 6 0 1.311265 5.912917 8.205224 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161506 9.374753 1.949899 28 6 0 1.245190 9.874589 0.659128 29 6 0 0.256633 10.669357 0.100957 30 6 0 -0.860708 10.970367 0.873276 31 6 0 -0.943756 10.468662 2.161025 32 1 0 4.072728 11.744238 5.955829 33 1 0 0.845916 12.498895 3.437770 34 1 0 1.017189 8.018946 5.297468 35 1 0 -2.197839 8.911704 4.109471 36 1 0 -2.752772 7.038178 8.926552 37 1 0 -1.053550 6.817864 10.477048 38 1 0 0.587983 5.796982 12.009898 39 1 0 3.171699 4.944704 8.683187 40 1 0 1.506387 5.947868 7.139675 41 1 0 1.959975 8.766581 2.354905 42 1 0 0.366796 11.039883 -0.911003 43 1 0 -1.666940 11.587392 0.494314 44 1 0 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6.238162 9.566615 5.032127 5.925705 18 C 2.540383 6.273259 8.849634 4.138598 5.333648 19 C 8.191569 11.527631 12.418415 8.057813 9.158769 20 C 3.985553 7.568802 9.580833 4.825053 6.040912 21 C 4.699342 8.633550 10.922377 6.141466 7.026916 22 C 6.073926 9.868248 11.742425 7.031893 7.936913 23 C 6.757824 10.155968 11.355243 6.836146 7.982938 24 C 6.292911 9.274054 10.072407 5.684887 7.129751 25 C 4.976891 7.950935 9.112609 4.546644 6.107104 26 C 5.236913 2.371300 3.619019 2.351410 2.971912 27 C 6.417847 3.623081 2.345834 2.644315 3.585699 28 C 7.574770 4.074994 1.341005 4.030286 4.588524 29 C 7.794424 3.615893 2.347043 4.940280 5.065958 30 C 6.857570 2.344731 3.605647 4.789937 4.649581 31 C 5.537864 1.354906 4.061305 3.675030 3.639861 32 H 8.034100 6.901153 6.642084 4.721645 3.120891 33 H 6.760418 3.395809 4.802934 4.210771 2.135760 34 H 4.205364 4.773923 5.746113 0.972757 3.140720 35 H 2.828369 2.243372 6.199586 3.356156 4.131414 36 H 2.455134 7.140606 10.644110 6.096376 6.852996 37 H 4.420620 8.617425 11.419643 6.632831 7.269977 38 H 6.775505 10.720861 12.782144 8.052010 8.784328 39 H 7.120268 9.737911 9.944869 5.875581 7.462966 40 H 4.914758 7.351029 8.118764 3.696914 5.610861 41 H 6.586724 4.512665 2.588674 2.254840 3.700624 42 H 8.827156 4.507285 2.583996 5.982534 6.027948 43 H 7.275883 2.555012 4.507107 5.755971 5.383196 44 H 4.111759 2.295065 6.112469 3.357627 2.080643 45 H 3.526796 3.830496 6.738974 2.718772 2.043214 46 H 4.207047 4.674916 5.559631 2.566788 5.119151 47 H 3.479363 4.404849 6.604565 3.910222 5.938444 48 H 4.615478 3.536415 4.889419 3.290642 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436817 6.405698 0.000000 9 N 9.177447 11.272448 7.630926 0.000000 10 C 1.319218 1.359549 5.720191 9.960069 0.000000 11 C 2.202877 1.318052 5.640462 11.334992 2.086254 12 C 2.428616 3.600623 3.343677 10.006081 3.468298 13 C 3.282242 4.354645 2.974710 10.029497 4.250829 14 C 4.603912 5.853076 2.480029 10.054715 5.700595 15 C 5.696968 6.841716 3.169463 10.357595 6.707054 16 C 4.717208 6.410198 1.300509 8.887025 5.976551 17 C 6.056532 8.053283 2.307886 7.753945 7.374212 18 C 5.254228 7.365545 1.381110 6.861773 6.557975 19 C 8.247690 10.398001 6.490366 1.157463 9.113808 20 C 5.635986 7.865966 2.466337 5.387514 6.860046 21 C 6.546176 8.797812 3.730684 4.830940 7.734437 22 C 7.268098 9.521969 4.876205 3.507834 8.350117 23 C 7.187012 9.399082 5.083942 2.596179 8.171445 24 C 6.365360 8.529356 4.251002 3.510837 7.343811 25 C 5.534571 7.720392 2.869711 4.834514 6.643757 26 C 3.992317 4.266896 4.441661 11.393031 4.587095 27 C 4.337163 4.297057 5.230355 11.618140 4.655457 28 C 5.409016 4.840134 6.579272 12.950010 5.483275 29 C 6.104370 5.325980 7.232528 14.005823 6.175513 30 C 5.864749 5.297529 6.688167 13.827661 6.123246 31 C 4.876349 4.788332 5.350247 12.582652 5.378710 32 H 2.098565 2.150842 6.344190 9.674593 1.080385 33 H 3.230979 2.148501 6.123953 12.272606 3.147721 34 H 3.130887 4.877379 2.023056 8.196996 4.237151 35 H 5.105589 6.117026 3.321580 10.946898 6.145492 36 H 6.932610 8.954736 3.349821 7.703172 8.239669 37 H 6.911691 9.119106 4.066203 5.637297 8.128185 38 H 8.099689 10.338049 5.836170 3.483492 9.153915 39 H 6.624428 8.674212 4.894677 3.489132 7.477824 40 H 5.118971 7.192590 2.519456 5.651795 6.197633 41 H 4.123092 4.345932 5.001584 10.847172 4.440245 42 H 7.042417 6.034610 8.308231 15.017956 6.986529 43 H 6.661952 5.989376 7.432218 14.714604 6.902760 44 H 3.259392 3.979994 4.039779 10.911133 4.128402 45 H 2.504561 4.191965 2.723088 9.139596 3.742408 46 H 5.560764 6.838814 2.974290 9.622589 6.552440 47 H 6.609014 7.846259 3.468897 10.533231 7.683286 48 H 6.028161 6.827841 4.174223 11.317473 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822708 3.914671 2.549686 1.534522 0.000000 16 C 5.430867 2.956594 2.519848 1.506411 2.483348 17 C 7.213134 4.763327 4.814478 3.913881 4.678571 18 C 6.663067 4.352670 4.273820 3.671171 4.347919 19 C 10.375026 8.932753 8.948894 8.928046 9.261665 20 C 7.379226 5.329549 5.293731 4.938770 5.480233 21 C 8.365619 6.359031 6.528089 6.144454 6.770240 22 C 9.247351 7.439752 7.599398 7.344420 7.884470 23 C 9.247079 7.634393 7.638519 7.541370 7.924492 24 C 8.364075 6.803401 6.618807 6.603727 6.863855 25 C 7.384379 5.606203 5.361131 5.240570 5.552998 26 C 3.205697 2.504700 1.524033 2.531523 3.010242 27 C 3.563765 3.561937 2.535709 3.626289 3.682861 28 C 4.200000 4.691984 3.806509 4.772754 4.695391 29 C 4.524836 5.047552 4.346576 5.123205 5.149157 30 C 4.242793 4.364587 3.842772 4.415539 4.690378 31 C 3.589838 3.090095 2.554055 3.111794 3.649893 32 H 3.129051 4.453272 5.177146 6.603830 7.549708 33 H 1.081621 2.862441 3.524226 4.819365 5.837314 34 H 4.268230 2.617541 1.931585 2.542246 3.114029 35 H 4.899234 2.769260 2.166084 1.093398 2.161027 36 H 8.139344 5.721726 5.872911 4.949941 5.678919 37 H 8.602121 6.501582 6.806666 6.302926 7.046975 38 H 10.085921 8.298525 8.558917 8.276394 8.866777 39 H 8.617451 7.270650 6.970669 7.085671 7.207287 40 H 6.830972 5.126508 4.649497 4.615090 4.773657 41 H 3.850613 3.808927 2.735909 3.877729 3.826516 42 H 5.347979 6.092031 5.429414 6.175789 6.119878 43 H 4.909751 5.041609 4.687471 5.084965 5.407190 44 H 2.750826 1.091679 2.187205 2.820510 4.242218 45 H 3.314891 1.091709 2.179466 2.760032 4.183188 46 H 5.977158 4.191801 2.764449 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399727 26 C 3.861527 6.237672 5.764882 10.338650 6.787228 27 C 4.890995 7.260245 6.598827 10.626965 7.436417 28 C 6.141498 8.544424 7.948744 11.976805 8.818224 29 C 6.575617 8.973488 8.566963 12.993198 9.585393 30 C 5.852705 8.172985 7.947436 12.766195 9.097029 31 C 4.503403 6.807091 6.584410 11.502310 7.754230 32 H 6.765167 7.987414 7.079932 8.921717 7.171897 33 H 5.695446 7.607674 7.195571 11.282175 8.062644 34 H 2.528595 4.285034 3.268252 7.144373 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702772 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738427 2.724065 4.589789 2.159493 38 H 6.862801 5.072326 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672975 3.405275 40 H 3.772193 4.022553 2.682770 4.600787 2.148847 41 H 4.930734 7.192731 6.354898 9.899632 7.007735 42 H 7.641417 10.040514 9.645605 14.019814 10.659512 43 H 6.483963 8.708279 8.626725 13.635179 9.850061 44 H 3.354171 5.081549 4.947951 9.821585 6.066608 45 H 2.562939 3.917229 3.497401 8.054351 4.422373 46 H 2.755918 4.794816 4.180330 8.563322 5.076349 47 H 2.696832 4.495054 4.398511 9.429373 5.584018 48 H 3.437351 5.711751 5.402550 10.237556 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095303 9.064663 7.974342 6.757395 27 C 8.753695 9.675563 9.449544 8.246401 7.150932 28 C 10.135479 11.061966 10.819597 9.598904 8.523073 29 C 10.860859 11.886316 11.773404 10.611632 9.455957 30 C 10.304109 11.426252 11.474094 10.408330 9.168028 31 C 8.939536 10.082262 10.184393 9.166565 7.897612 32 H 7.961476 8.409820 8.122334 7.342207 6.832991 33 H 9.074360 10.042607 10.102569 9.204850 8.143726 34 H 5.179023 6.061212 5.892630 4.777445 3.602344 35 H 6.795757 8.068048 8.396393 7.547400 6.171039 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873683 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153981 8.794085 7.535902 6.541442 42 H 11.940597 12.956673 12.818195 11.637401 10.501591 43 H 11.006194 12.180329 12.314503 11.298479 10.026341 44 H 7.009816 8.170425 8.493589 7.737327 6.503327 45 H 5.354463 6.448473 6.740274 6.029059 4.845175 46 H 6.433725 7.419219 7.289206 6.132032 4.900395 47 H 6.785124 7.937609 8.078445 7.110146 5.798187 48 H 7.830432 8.931642 8.923157 7.811624 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559460 5.489731 6.288529 7.070889 7.125308 33 H 3.023671 3.474711 3.842818 3.850816 3.438836 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018163 4.061893 36 H 7.288563 8.333957 9.611411 10.006653 9.159546 37 H 8.325750 9.173681 10.536570 11.145126 10.464842 38 H 10.067714 10.692659 12.078857 12.871391 12.364748 39 H 8.215999 8.306827 9.612529 10.720258 10.656624 40 H 5.950244 6.228665 7.581877 8.567257 8.372359 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015154 45 H 3.456323 4.470864 5.686729 6.108037 5.410790 46 H 3.350498 3.703011 4.814118 5.530149 5.300858 47 H 4.011208 4.738129 5.668113 6.001973 5.446017 48 H 2.670069 3.182462 3.949120 4.294566 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418157 0.000000 33 H 2.992465 4.162024 0.000000 34 H 4.436630 4.862876 4.853633 0.000000 35 H 2.791646 7.124065 4.752217 3.541858 0.000000 36 H 7.798276 8.806796 8.537957 5.323980 5.198299 37 H 9.082765 8.425516 9.243025 5.706015 6.799970 38 H 11.007776 9.174152 10.884096 7.083648 8.937508 39 H 9.486289 7.381327 9.486277 5.055291 8.092460 40 H 7.157356 6.448683 7.553561 2.814677 5.629187 41 H 3.371398 5.128042 4.042757 3.179069 4.515194 42 H 3.388392 7.834758 4.611952 6.934997 6.025916 43 H 2.133654 7.924426 3.976080 6.558098 4.528855 44 H 2.785122 5.162857 2.717451 3.615221 2.595565 45 H 4.093635 4.587895 3.808336 2.507208 3.089910 46 H 4.294052 7.284423 6.152545 2.665251 3.062199 47 H 4.448208 8.523815 6.767987 3.942095 2.518465 48 H 3.120800 7.771671 5.644166 3.757216 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879642 10.194105 7.491473 5.571796 42 H 11.069004 12.228268 13.945846 11.707569 9.593785 43 H 9.642459 11.080597 13.085191 11.601524 9.275509 44 H 5.970072 7.005069 8.972225 8.267480 6.075606 45 H 4.825254 5.458171 7.269077 6.604331 4.537433 46 H 5.807181 6.869184 8.447693 6.360255 4.012948 47 H 5.387673 6.975018 8.873097 7.526474 5.129232 48 H 6.709974 8.108905 9.924248 8.078623 5.685057 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941255 4.488308 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532088 6.495016 6.137263 4.755938 4.368287 47 H 4.903764 6.924682 6.030559 4.929586 4.843700 48 H 3.521081 5.198983 4.637147 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242495364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000020 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2366 54. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 -0.000004370 -0.000002122 2 9 -0.000001177 -0.000001887 -0.000000576 3 9 0.000002013 0.000004350 0.000001506 4 8 0.000000825 0.000001165 0.000000377 5 7 -0.000002866 0.000001252 0.000001322 6 7 -0.000002833 0.000001655 0.000001828 7 7 -0.000004151 0.000003153 0.000002824 8 7 0.000000867 -0.000001470 -0.000000750 9 7 0.000001269 0.000001634 0.000000451 10 6 -0.000003829 0.000003485 0.000002772 11 6 -0.000003777 0.000001921 0.000002128 12 6 -0.000001922 -0.000000468 0.000000355 13 6 -0.000000225 -0.000000023 0.000000201 14 6 0.000001111 -0.000001447 -0.000001064 15 6 0.000002780 -0.000001195 -0.000001407 16 6 0.000000442 -0.000002277 -0.000001275 17 6 0.000000066 -0.000003919 -0.000001879 18 6 0.000000431 -0.000002248 -0.000001324 19 6 0.000001353 0.000000816 0.000000314 20 6 0.000000524 -0.000001404 -0.000000802 21 6 -0.000000199 -0.000002162 -0.000001155 22 6 -0.000000209 -0.000001289 -0.000000624 23 6 0.000000888 0.000000190 -0.000000211 24 6 0.000001665 0.000000961 -0.000000374 25 6 0.000001512 0.000000140 -0.000000432 26 6 0.000000186 0.000000695 0.000000196 27 6 0.000001185 0.000002155 0.000000736 28 6 0.000001059 0.000002866 0.000000993 29 6 0.000000564 0.000001864 0.000000701 30 6 -0.000000186 0.000000201 0.000000241 31 6 -0.000000545 -0.000000223 -0.000000206 32 1 -0.000004082 0.000004219 0.000003327 33 1 -0.000003516 0.000001417 0.000001780 34 1 0.000000655 0.000000912 0.000000175 35 1 0.000000325 -0.000002520 -0.000001347 36 1 -0.000000215 -0.000004878 -0.000002325 37 1 -0.000000815 -0.000003430 -0.000001413 38 1 -0.000000526 -0.000002033 -0.000000750 39 1 0.000002441 0.000002145 0.000000360 40 1 0.000002084 0.000000751 -0.000000229 41 1 0.000001504 0.000003034 0.000001047 42 1 0.000000708 0.000002330 0.000000955 43 1 -0.000000750 -0.000000601 -0.000000022 44 1 -0.000002691 -0.000001306 0.000000143 45 1 -0.000002260 -0.000000823 0.000000311 46 1 0.000003547 -0.000000231 -0.000001142 47 1 0.000003569 -0.000002288 -0.000002215 48 1 0.000003160 -0.000000818 -0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004878 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000111 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 34 DE= 8.64D-12 DEPred=-1.44D-11 R=-6.02D-01 Trust test=-6.02D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00282 0.00380 0.00526 0.00694 Eigenvalues --- 0.00990 0.01006 0.01277 0.01345 0.01638 Eigenvalues --- 0.01700 0.01813 0.01907 0.02096 0.02101 Eigenvalues --- 0.02152 0.02161 0.02191 0.02195 0.02202 Eigenvalues --- 0.02211 0.02219 0.02224 0.02232 0.02239 Eigenvalues --- 0.02254 0.02259 0.02271 0.02291 0.02410 Eigenvalues --- 0.02483 0.02598 0.02789 0.03513 0.04600 Eigenvalues --- 0.04800 0.05010 0.05319 0.05413 0.05567 Eigenvalues --- 0.05676 0.05939 0.06506 0.06821 0.06967 Eigenvalues --- 0.07528 0.08211 0.08556 0.09415 0.12631 Eigenvalues --- 0.14901 0.15412 0.15899 0.15958 0.15991 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16015 0.16033 0.16199 0.16793 0.17163 Eigenvalues --- 0.18881 0.19365 0.21365 0.22011 0.22128 Eigenvalues --- 0.22734 0.22932 0.23364 0.23605 0.24051 Eigenvalues --- 0.24563 0.24680 0.24875 0.24978 0.25017 Eigenvalues --- 0.25141 0.25427 0.25895 0.26154 0.27127 Eigenvalues --- 0.28502 0.29025 0.29556 0.30660 0.31890 Eigenvalues --- 0.33109 0.33393 0.33936 0.34480 0.34570 Eigenvalues --- 0.34625 0.34735 0.35006 0.35367 0.35481 Eigenvalues --- 0.35490 0.35537 0.35548 0.35591 0.35653 Eigenvalues --- 0.35680 0.35888 0.36132 0.36274 0.36365 Eigenvalues --- 0.38595 0.38925 0.40233 0.42460 0.42532 Eigenvalues --- 0.42931 0.43581 0.45801 0.45905 0.46637 Eigenvalues --- 0.46891 0.47124 0.47128 0.47705 0.47769 Eigenvalues --- 0.48109 0.49184 0.49590 0.50815 0.52329 Eigenvalues --- 0.53015 0.53844 0.54171 0.56257 0.59717 Eigenvalues --- 0.64835 0.66654 1.29596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.39286732D-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= 1.59709395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 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2.09359 A59 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 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0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00112 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.174552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964113 7.929934 6.648874 2 9 0 -2.037568 10.789932 2.893230 3 9 0 2.327141 9.578292 -0.075645 4 8 0 1.106925 8.410589 4.411565 5 7 0 1.141258 11.148667 5.065994 6 7 0 2.166214 10.869299 5.895483 7 7 0 2.746603 12.498001 4.439410 8 7 0 -0.478319 7.356327 6.487911 9 7 0 3.707263 4.247043 12.059651 10 6 0 3.101867 11.703103 5.483585 11 6 0 1.507989 12.114930 4.202021 12 6 0 -0.087009 10.386172 5.128833 13 6 0 -0.047945 9.169269 4.169089 14 6 0 -1.327987 8.296883 4.356255 15 6 0 -1.292867 7.067508 3.438562 16 6 0 -1.457408 7.850990 5.789329 17 6 0 -2.195849 7.247663 8.025644 18 6 0 -0.874417 7.014067 7.765968 19 6 0 2.936625 4.718696 11.336200 20 6 0 0.109127 6.433434 8.698339 21 6 0 -0.140602 6.390758 10.075613 22 6 0 0.781077 5.827134 10.943564 23 6 0 1.976451 5.303319 10.438319 24 6 0 2.241949 5.350189 9.066008 25 6 0 1.311241 5.912865 8.205219 26 6 0 0.046137 9.669475 2.732558 27 6 0 1.161516 9.374761 1.949900 28 6 0 1.245199 9.874604 0.659132 29 6 0 0.256640 10.669369 0.100962 30 6 0 -0.860704 10.970369 0.873280 31 6 0 -0.943753 10.468658 2.161026 32 1 0 4.072725 11.744259 5.955786 33 1 0 0.845849 12.498942 3.437816 34 1 0 1.017198 8.018934 5.297461 35 1 0 -2.197833 8.911681 4.109456 36 1 0 -2.752758 7.038233 8.926566 37 1 0 -1.053511 6.817947 10.477055 38 1 0 0.588015 5.797055 12.009908 39 1 0 3.171652 4.944606 8.683179 40 1 0 1.506347 5.947781 7.139666 41 1 0 1.959987 8.766592 2.354905 42 1 0 0.366803 11.039900 -0.910996 43 1 0 -1.666939 11.587392 0.494319 44 1 0 -0.928741 11.038023 4.887293 45 1 0 -0.183381 10.043572 6.160902 46 1 0 -0.398656 6.477186 3.647652 47 1 0 -2.175075 6.444796 3.602892 48 1 0 -1.273722 7.373811 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810710 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451589 3.867108 5.505347 2.815409 0.000000 6 N 5.960514 5.166392 6.111217 3.060942 1.347826 7 N 7.639453 5.310034 5.393178 4.404118 2.188708 8 N 2.556190 5.209859 7.475827 2.817034 4.361963 9 N 9.345986 12.642616 13.326378 9.087910 10.155197 10 C 7.238150 5.827316 6.001671 3.996207 2.079849 11 C 6.595527 4.004938 5.040235 3.731877 1.347073 12 C 4.076930 2.994265 5.793737 2.417205 1.447061 13 C 4.023596 2.865827 4.881198 1.402894 2.477228 14 C 2.840363 2.976447 5.885890 2.438192 3.838433 15 C 3.720611 3.835154 5.635436 2.917122 5.022883 16 C 1.736436 4.166696 7.190570 2.964319 4.260393 17 C 1.717912 6.238140 9.566616 5.032125 5.925677 18 C 2.540383 6.273249 8.849639 4.138600 5.333641 19 C 8.191568 11.527629 12.418427 8.057819 9.158785 20 C 3.985552 7.568795 9.580841 4.825057 6.040914 21 C 4.699343 8.633530 10.922370 6.141456 7.026887 22 C 6.073927 9.868232 11.742422 7.031887 7.936893 23 C 6.757824 10.155965 11.355255 6.836152 7.982951 24 C 6.292910 9.274064 10.072434 5.684907 7.129795 25 C 4.976890 7.950946 9.112635 4.546668 6.107148 26 C 5.236901 2.371300 3.619019 2.351410 2.971905 27 C 6.417842 3.623081 2.345834 2.644315 3.585693 28 C 7.574764 4.074994 1.341005 4.030287 4.588515 29 C 7.794414 3.615893 2.347044 4.940280 5.065947 30 C 6.857555 2.344731 3.605647 4.789937 4.649569 31 C 5.537847 1.354906 4.061304 3.675030 3.639851 32 H 8.034085 6.901135 6.642035 4.721646 3.120890 33 H 6.760365 3.395789 4.803002 4.210816 2.135760 34 H 4.205363 4.773924 5.746113 0.972757 3.140731 35 H 2.828366 2.243372 6.199582 3.356156 4.131416 36 H 2.455135 7.140580 10.644110 6.096372 6.852959 37 H 4.420621 8.617391 11.419623 6.632810 7.269920 38 H 6.775506 10.720836 12.782132 8.051997 8.784292 39 H 7.120267 9.737932 9.944910 5.875613 7.463036 40 H 4.914755 7.351052 8.118807 3.696958 5.610937 41 H 6.586723 4.512665 2.588674 2.254840 3.700622 42 H 8.827147 4.507285 2.583996 5.982534 6.027937 43 H 7.275864 2.555011 4.507107 5.755971 5.383183 44 H 4.111706 2.295067 6.112473 3.357627 2.080642 45 H 3.526762 3.830502 6.738971 2.718769 2.043215 46 H 4.207063 4.674929 5.559655 2.566784 5.119156 47 H 3.479399 4.404853 6.604573 3.910219 5.938445 48 H 4.615499 3.536433 4.889421 3.290627 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436835 6.405723 0.000000 9 N 9.177477 11.272499 7.630926 0.000000 10 C 1.319218 1.359549 5.720216 9.960120 0.000000 11 C 2.202878 1.318052 5.640480 11.335025 2.086253 12 C 2.428617 3.600622 3.343677 10.006080 3.468297 13 C 3.282231 4.354656 2.974713 10.029500 4.250827 14 C 4.603910 5.853083 2.480028 10.054713 5.700598 15 C 5.696957 6.841730 3.169454 10.357582 6.707052 16 C 4.717212 6.410202 1.300509 8.887024 5.976557 17 C 6.056520 8.053257 2.307887 7.753945 7.374199 18 C 5.254233 7.365548 1.381110 6.861773 6.557985 19 C 8.247718 10.398048 6.490365 1.157463 9.113855 20 C 5.636001 7.865985 2.466337 5.387514 6.860069 21 C 6.546161 8.797792 3.730682 4.830941 7.734426 22 C 7.268092 9.521962 4.876203 3.507834 8.350117 23 C 7.187037 9.399121 5.083941 2.596179 8.171486 24 C 6.365418 8.529437 4.251004 3.510837 7.343891 25 C 5.534628 7.720466 2.869713 4.834514 6.643832 26 C 3.992293 4.266898 4.441664 11.393036 4.587077 27 C 4.337130 4.297068 5.230361 11.618149 4.655434 28 C 5.408979 4.840137 6.579278 12.950021 5.483244 29 C 6.104336 5.325969 7.232532 14.005831 6.175480 30 C 5.864723 5.297510 6.688169 13.827666 6.123217 31 C 4.876328 4.788318 5.350249 12.582655 5.378688 32 H 2.098564 2.150842 6.344218 9.674656 1.080385 33 H 3.230979 2.148501 6.123968 12.272634 3.147720 34 H 3.130886 4.877410 2.023064 8.197001 4.237167 35 H 5.105592 6.117026 3.321581 10.946899 6.145493 36 H 6.932591 8.954698 3.349821 7.703171 8.239646 37 H 6.911649 9.119048 4.066199 5.637298 8.128140 38 H 8.099665 10.338018 5.836168 3.483492 9.153893 39 H 6.624511 8.674331 4.894679 3.489132 7.477938 40 H 5.119058 7.192704 2.519461 5.651796 6.197743 41 H 4.123058 4.345957 5.001591 10.847183 4.440228 42 H 7.042382 6.034596 8.308235 15.017965 6.986493 43 H 6.661929 5.989349 7.432218 14.714607 6.902729 44 H 3.259396 3.979986 4.039771 10.911126 4.128401 45 H 2.504570 4.191964 2.723088 9.139590 3.742414 46 H 5.560752 6.838840 2.974273 9.622569 6.552443 47 H 6.609008 7.846271 3.468890 10.533223 7.683288 48 H 6.028140 6.827849 4.174213 11.317456 6.888938 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331507 1.550320 0.000000 14 C 4.758574 2.549908 1.560319 0.000000 15 C 5.822726 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956585 2.519846 1.506410 2.483350 17 C 7.213099 4.763293 4.814466 3.913881 4.678585 18 C 6.663061 4.352653 4.273815 3.671170 4.347919 19 C 10.375056 8.932752 8.948896 8.928044 9.261653 20 C 7.379233 5.329538 5.293730 4.938769 5.480228 21 C 8.365589 6.358997 6.528073 6.144449 6.770241 22 C 9.247334 7.439724 7.599385 7.344417 7.884468 23 C 9.247103 7.634389 7.638520 7.541369 7.924482 24 C 8.364137 6.803420 6.618822 6.603728 6.863838 25 C 7.384438 5.606223 5.361148 5.240572 5.552982 26 C 3.205711 2.504699 1.524033 2.531524 3.010250 27 C 3.563793 3.561936 2.535709 3.626291 3.682869 28 C 4.200021 4.691983 3.806509 4.772757 4.695402 29 C 4.524843 5.047552 4.346576 5.123206 5.149169 30 C 4.242788 4.364588 3.842772 4.415540 4.690390 31 C 3.589834 3.090096 2.554055 3.111795 3.649903 32 H 3.129050 4.453272 5.177140 6.603831 7.549701 33 H 1.081621 2.862439 3.524251 4.819376 5.837343 34 H 4.268260 2.617542 1.931586 2.542246 3.114020 35 H 4.899234 2.769265 2.166085 1.093397 2.161026 36 H 8.139297 5.721686 5.872897 4.949941 5.678938 37 H 8.602056 6.501526 6.806638 6.302919 7.046982 38 H 10.085882 8.298485 8.558897 8.276389 8.866778 39 H 8.617546 7.270687 6.970695 7.085675 7.207264 40 H 6.831068 5.126553 4.649530 4.615095 4.773632 41 H 3.850650 3.808925 2.735909 3.877731 3.826520 42 H 5.347984 6.092031 5.429414 6.175790 6.119890 43 H 4.909737 5.041610 4.687472 5.084966 5.407203 44 H 2.750815 1.091679 2.187204 2.820505 4.242216 45 H 3.314887 1.091709 2.179466 2.760036 4.183187 46 H 5.977188 4.191800 2.764453 2.162653 1.091702 47 H 6.787808 4.714123 3.502572 2.171483 1.092275 48 H 5.787811 4.240591 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722123 1.400382 22 C 5.972683 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937288 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724373 1.399728 26 C 3.861526 6.237662 5.764879 10.338655 6.787229 27 C 4.890997 7.260242 6.598829 10.626974 7.436421 28 C 6.141500 8.544421 7.948746 11.976814 8.818229 29 C 6.575617 8.973480 8.566962 12.993206 9.585395 30 C 5.852702 8.172972 7.947431 12.766198 9.097027 31 C 4.503399 6.807077 6.584404 11.502313 7.754227 32 H 6.765176 7.987409 7.079949 8.921777 7.171929 33 H 5.695441 7.607629 7.195558 11.282200 8.062645 34 H 2.528599 4.285033 3.268255 7.144378 3.860618 35 H 2.120205 4.255055 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817166 2.738431 2.724065 4.589790 2.159492 38 H 6.862799 5.072329 4.650898 2.670713 3.405995 39 H 6.184629 5.877626 4.636229 2.672975 3.405275 40 H 3.772195 4.022549 2.682769 4.600787 2.148847 41 H 4.930738 7.192732 6.354903 9.899643 7.007743 42 H 7.641417 10.040507 9.645603 14.019822 10.659515 43 H 6.483959 8.708263 8.626718 13.635181 9.850057 44 H 3.354152 5.081500 4.947924 9.821576 6.066588 45 H 2.562933 3.917192 3.497380 8.054344 4.422357 46 H 2.755916 4.794825 4.180324 8.563302 5.076337 47 H 2.696838 4.495082 4.398520 9.429366 5.584021 48 H 3.437352 5.711764 5.402549 10.237540 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043961 9.095292 9.064667 7.974360 6.757413 27 C 8.753685 9.675556 9.449551 8.246424 7.150956 28 C 10.135470 11.061960 10.819606 9.598927 8.523096 29 C 10.860846 11.886307 11.773410 10.611653 9.455977 30 C 10.304093 11.426239 11.474096 10.408347 9.168044 31 C 8.939519 10.082249 10.184394 9.166580 7.897627 32 H 7.961474 8.409830 8.122387 7.342299 6.833074 33 H 9.074323 10.042582 10.102588 9.204906 8.143779 34 H 5.179015 6.061206 5.892635 4.777464 3.602367 35 H 6.795755 8.068046 8.396394 7.547404 6.171043 36 H 2.926242 4.245354 5.259348 5.274092 4.278187 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346640 9.153977 8.794095 7.535928 6.541468 42 H 11.940585 12.956664 12.818201 11.637422 10.501611 43 H 11.006176 12.180315 12.314503 11.298493 10.026355 44 H 7.009772 8.170390 8.493578 7.737338 6.503338 45 H 5.354423 6.448440 6.740265 6.029073 4.845191 46 H 6.433719 7.419209 7.289187 6.132006 4.900369 47 H 6.785139 7.937619 8.078440 7.110127 5.798169 48 H 7.830430 8.931636 8.923143 7.811604 6.529213 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559437 5.489698 6.288485 7.070845 7.125272 33 H 3.023708 3.474773 3.842878 3.850857 3.438852 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739616 4.020367 4.968543 5.018159 4.061889 36 H 7.288552 8.333953 9.611406 10.006643 9.159530 37 H 8.325724 9.173659 10.536547 11.145100 10.464812 38 H 10.067696 10.692645 12.078842 12.871373 12.364727 39 H 8.216028 8.306863 9.612566 10.720291 10.656653 40 H 5.950279 6.228706 7.581916 8.567293 8.372390 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970377 4.894579 4.944693 4.015160 45 H 3.456324 4.470861 5.686727 6.108037 5.410792 46 H 3.350514 3.703031 4.814142 5.530173 5.300879 47 H 4.011211 4.738134 5.668120 6.001980 5.446023 48 H 2.670074 3.182462 3.949126 4.294578 3.925164 31 32 33 34 35 31 C 0.000000 32 H 6.418131 0.000000 33 H 2.992477 4.162024 0.000000 34 H 4.436631 4.862888 4.853669 0.000000 35 H 2.791643 7.124066 4.752214 3.541860 0.000000 36 H 7.798259 8.806783 8.537897 5.323979 5.198298 37 H 9.082735 8.425480 9.242952 5.705997 6.799964 38 H 11.007755 9.174139 10.884049 7.083636 8.937505 39 H 9.486315 7.381455 9.486368 5.055319 8.092465 40 H 7.157385 6.448800 7.553651 2.814722 5.629193 41 H 3.371398 5.128012 4.042825 3.179069 4.515192 42 H 3.388391 7.834709 4.611990 6.934998 6.025912 43 H 2.133653 7.924391 3.976079 6.558098 4.528851 44 H 2.785127 5.162858 2.717432 3.615220 2.595564 45 H 4.093638 4.587902 3.808327 2.507206 3.089923 46 H 4.294069 7.284420 6.152590 2.665239 3.062199 47 H 4.448212 8.523814 6.768006 3.942091 2.518461 48 H 3.120814 7.771652 5.644201 3.757201 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310840 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288175 4.957762 4.297555 0.000000 40 H 4.745742 4.295140 4.958358 2.482345 0.000000 41 H 8.269457 8.879623 10.194093 7.491512 5.571842 42 H 11.068994 12.228242 13.945829 11.707604 9.593821 43 H 9.642439 11.080565 13.085168 11.601551 9.275537 44 H 5.970016 7.005002 8.972177 8.267509 6.075640 45 H 4.825211 5.458109 7.269032 6.604361 4.537473 46 H 5.807194 6.869184 8.447687 6.360222 4.012912 47 H 5.387707 6.975045 8.873114 7.526445 5.129196 48 H 6.709992 8.108908 9.924245 8.078597 5.685032 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462862 5.941262 4.488314 0.000000 45 H 4.550860 7.162899 6.057597 1.779487 0.000000 46 H 3.532105 6.495041 6.137284 4.755936 4.368281 47 H 4.903768 6.924689 6.030565 4.929581 4.843702 48 H 3.521074 5.198995 4.637166 4.447565 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242980206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000010 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2580 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2040 1010. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000004352 -0.000002138 2 9 -0.000001235 -0.000001873 -0.000000553 3 9 0.000001993 0.000004356 0.000001483 4 8 0.000000798 0.000001270 0.000000420 5 7 -0.000003307 0.000001286 0.000001564 6 7 -0.000002888 0.000002115 0.000001687 7 7 -0.000003833 0.000002933 0.000002897 8 7 0.000000663 -0.000001220 -0.000000968 9 7 0.000001138 0.000001716 0.000000296 10 6 -0.000003636 0.000003539 0.000002928 11 6 -0.000003815 0.000001475 0.000001981 12 6 -0.000001875 -0.000000474 0.000000330 13 6 -0.000000246 0.000000147 -0.000000083 14 6 0.000001159 -0.000001514 -0.000000986 15 6 0.000002818 -0.000001159 -0.000001423 16 6 0.000000628 -0.000002375 -0.000001216 17 6 -0.000000059 -0.000004010 -0.000001860 18 6 0.000000511 -0.000002238 -0.000001255 19 6 0.000001285 0.000000841 0.000000298 20 6 0.000000660 -0.000001460 -0.000000860 21 6 -0.000000087 -0.000002263 -0.000001079 22 6 0.000000062 -0.000001481 -0.000000829 23 6 0.000000885 0.000000196 -0.000000218 24 6 0.000001601 0.000001037 0.000000032 25 6 0.000001453 0.000000191 -0.000000362 26 6 0.000000306 0.000000573 0.000000123 27 6 0.000000982 0.000002203 0.000000876 28 6 0.000001006 0.000002834 0.000001120 29 6 0.000000747 0.000001813 0.000000593 30 6 -0.000000290 0.000000206 0.000000314 31 6 -0.000000344 -0.000000357 -0.000000023 32 1 -0.000004091 0.000004284 0.000003333 33 1 -0.000003557 0.000001409 0.000001631 34 1 0.000000665 0.000000865 0.000000221 35 1 0.000000327 -0.000002456 -0.000001351 36 1 -0.000000267 -0.000004936 -0.000002314 37 1 -0.000000928 -0.000003454 -0.000001412 38 1 -0.000000555 -0.000002087 -0.000000832 39 1 0.000002401 0.000002227 0.000000369 40 1 0.000002103 0.000000816 -0.000000269 41 1 0.000001483 0.000003101 0.000001000 42 1 0.000000686 0.000002332 0.000000928 43 1 -0.000000800 -0.000000572 -0.000000072 44 1 -0.000002703 -0.000001249 0.000000140 45 1 -0.000002168 -0.000000866 0.000000275 46 1 0.000003491 -0.000000195 -0.000001172 47 1 0.000003548 -0.000002337 -0.000002209 48 1 0.000003164 -0.000000838 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004936 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000087 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 35 DE= 3.64D-11 DEPred=-5.17D-11 R=-7.03D-01 Trust test=-7.03D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00124 0.00277 0.00293 0.00387 0.00684 Eigenvalues --- 0.01004 0.01073 0.01273 0.01380 0.01638 Eigenvalues --- 0.01674 0.01811 0.01903 0.02098 0.02101 Eigenvalues --- 0.02152 0.02161 0.02190 0.02194 0.02205 Eigenvalues --- 0.02210 0.02217 0.02224 0.02230 0.02236 Eigenvalues --- 0.02253 0.02266 0.02272 0.02289 0.02430 Eigenvalues --- 0.02475 0.02543 0.02842 0.03528 0.04573 Eigenvalues --- 0.04842 0.05016 0.05316 0.05532 0.05576 Eigenvalues --- 0.05675 0.05961 0.06508 0.06928 0.07266 Eigenvalues --- 0.07738 0.08205 0.08583 0.09535 0.12748 Eigenvalues --- 0.15198 0.15526 0.15931 0.15969 0.15994 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16019 0.16031 0.16211 0.16786 0.17180 Eigenvalues --- 0.18897 0.19899 0.21647 0.22012 0.22094 Eigenvalues --- 0.22645 0.22947 0.23414 0.23642 0.24117 Eigenvalues --- 0.24561 0.24713 0.24885 0.24980 0.25008 Eigenvalues --- 0.25130 0.25534 0.25976 0.26800 0.27047 Eigenvalues --- 0.28711 0.29055 0.29565 0.30681 0.31883 Eigenvalues --- 0.33188 0.33624 0.34133 0.34516 0.34582 Eigenvalues --- 0.34639 0.34726 0.35013 0.35390 0.35488 Eigenvalues --- 0.35494 0.35546 0.35555 0.35590 0.35649 Eigenvalues --- 0.35701 0.35907 0.36143 0.36348 0.36556 Eigenvalues --- 0.38823 0.39039 0.40210 0.42479 0.42522 Eigenvalues --- 0.43094 0.43596 0.45801 0.46000 0.46629 Eigenvalues --- 0.46906 0.47149 0.47351 0.47739 0.47809 Eigenvalues --- 0.48134 0.49527 0.49881 0.50916 0.52390 Eigenvalues --- 0.53169 0.53833 0.54268 0.56359 0.59895 Eigenvalues --- 0.64854 0.67876 1.29734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.16302808D-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: 0.60070 0.39930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 0.00000 1.94479 A16 1.90733 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 -0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 0.00000 -0.00000 0.00000 -0.00000 1.88895 A33 1.91497 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 -0.00000 0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 -0.00000 0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 -0.00000 0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 -0.00000 0.00000 2.20446 A48 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A53 2.08062 0.00000 -0.00000 0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 0.00000 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-0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.103659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964122 7.929911 6.648868 2 9 0 -2.037566 10.789941 2.893232 3 9 0 2.327135 9.578283 -0.075647 4 8 0 1.106920 8.410587 4.411564 5 7 0 1.141264 11.148663 5.065996 6 7 0 2.166217 10.869292 5.895490 7 7 0 2.746623 12.497978 4.439408 8 7 0 -0.478320 7.356334 6.487913 9 7 0 3.707273 4.247067 12.059655 10 6 0 3.101877 11.703086 5.483589 11 6 0 1.508006 12.114916 4.202018 12 6 0 -0.087007 10.386175 5.128834 13 6 0 -0.047947 9.169271 4.169089 14 6 0 -1.327991 8.296890 4.356257 15 6 0 -1.292880 7.067518 3.438560 16 6 0 -1.457412 7.850991 5.789330 17 6 0 -2.195856 7.247639 8.025637 18 6 0 -0.874420 7.014061 7.765966 19 6 0 2.936633 4.718715 11.336203 20 6 0 0.109126 6.433435 8.698339 21 6 0 -0.140611 6.390742 10.075611 22 6 0 0.781071 5.827124 10.943562 23 6 0 1.976456 5.303332 10.438321 24 6 0 2.241962 5.350218 9.066012 25 6 0 1.311251 5.912888 8.205222 26 6 0 0.046134 9.669476 2.732558 27 6 0 1.161511 9.374758 1.949899 28 6 0 1.245195 9.874600 0.659131 29 6 0 0.256638 10.669368 0.100962 30 6 0 -0.860704 10.970373 0.873281 31 6 0 -0.943753 10.468662 2.161028 32 1 0 4.072734 11.744237 5.955793 33 1 0 0.845872 12.498929 3.437808 34 1 0 1.017194 8.018935 5.297462 35 1 0 -2.197836 8.911692 4.109463 36 1 0 -2.752768 7.038196 8.926555 37 1 0 -1.053529 6.817914 10.477050 38 1 0 0.588002 5.797032 12.009905 39 1 0 3.171674 4.944653 8.683185 40 1 0 1.506364 5.947817 7.139670 41 1 0 1.959981 8.766586 2.354904 42 1 0 0.366802 11.039900 -0.910996 43 1 0 -1.666937 11.587399 0.494321 44 1 0 -0.928735 11.038030 4.887292 45 1 0 -0.183382 10.043575 6.160903 46 1 0 -0.398668 6.477194 3.647644 47 1 0 -2.175088 6.444806 3.602894 48 1 0 -1.273741 7.373823 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810725 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670114 4.225452 4.794529 0.000000 5 N 5.451609 3.867111 5.505350 2.815407 0.000000 6 N 5.960530 5.166395 6.111225 3.060943 1.347826 7 N 7.639474 5.310039 5.393173 4.404108 2.188708 8 N 2.556190 5.209859 7.475825 2.817031 4.361955 9 N 9.345987 12.642613 13.326372 9.087905 10.155180 10 C 7.238168 5.827320 6.001676 3.996203 2.079849 11 C 6.595550 4.004942 5.040227 3.731867 1.347073 12 C 4.076951 2.994265 5.793737 2.417205 1.447061 13 C 4.023604 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885889 2.438192 3.838432 15 C 3.720598 3.835150 5.635433 2.917124 5.022883 16 C 1.736436 4.166700 7.190569 2.964318 4.260395 17 C 1.717912 6.238152 9.566617 5.032127 5.925693 18 C 2.540383 6.273254 8.849638 4.138600 5.333643 19 C 8.191569 11.527627 12.418422 8.057815 9.158770 20 C 3.985552 7.568797 9.580838 4.825055 6.040910 21 C 4.699342 8.633536 10.922372 6.141460 7.026894 22 C 6.073926 9.868236 11.742423 7.031889 7.936894 23 C 6.757824 10.155964 11.355250 6.836148 7.982938 24 C 6.292910 9.274058 10.072424 5.684898 7.129770 25 C 4.976890 7.950941 9.112625 4.546657 6.107125 26 C 5.236909 2.371300 3.619019 2.351410 2.971908 27 C 6.417846 3.623081 2.345834 2.644315 3.585695 28 C 7.574768 4.074994 1.341006 4.030286 4.588518 29 C 7.794421 3.615893 2.347044 4.940280 5.065950 30 C 6.857564 2.344731 3.605647 4.789937 4.649573 31 C 5.537857 1.354906 4.061304 3.675030 3.639854 32 H 8.034101 6.901140 6.642043 4.721643 3.120891 33 H 6.760391 3.395794 4.802987 4.210805 2.135760 34 H 4.205366 4.773924 5.746113 0.972757 3.140726 35 H 2.828369 2.243372 6.199584 3.356156 4.131414 36 H 2.455134 7.140594 10.644111 6.096375 6.852980 37 H 4.420620 8.617402 11.419630 6.632818 7.269939 38 H 6.775505 10.720842 12.782136 8.052001 8.784299 39 H 7.120267 9.737922 9.944894 5.875598 7.462999 40 H 4.914756 7.351043 8.118791 3.696939 5.610902 41 H 6.586725 4.512665 2.588674 2.254839 3.700623 42 H 8.827153 4.507285 2.583996 5.982534 6.027940 43 H 7.275875 2.555011 4.507107 5.755971 5.383186 44 H 4.111734 2.295066 6.112472 3.357627 2.080642 45 H 3.526784 3.830500 6.738972 2.718771 2.043215 46 H 4.207052 4.674923 5.559645 2.566784 5.119154 47 H 3.479377 4.404852 6.604570 3.910220 5.938444 48 H 4.615487 3.536426 4.889421 3.290633 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405711 0.000000 9 N 9.177453 11.272469 7.630926 0.000000 10 C 1.319218 1.359549 5.720204 9.960088 0.000000 11 C 2.202878 1.318052 5.640471 11.335003 2.086254 12 C 2.428617 3.600622 3.343674 10.006072 3.468298 13 C 3.282233 4.354651 2.974711 10.029496 4.250826 14 C 4.603909 5.853080 2.480029 10.054715 5.700595 15 C 5.696959 6.841724 3.169460 10.357594 6.707051 16 C 4.717212 6.410202 1.300509 8.887025 5.976557 17 C 6.056532 8.053273 2.307887 7.753945 7.374212 18 C 5.254232 7.365548 1.381110 6.861773 6.557983 19 C 8.247696 10.398020 6.490366 1.157463 9.113826 20 C 5.635992 7.865975 2.466337 5.387514 6.860058 21 C 6.546164 8.797797 3.730682 4.830941 7.734429 22 C 7.268089 9.521960 4.876203 3.507835 8.350112 23 C 7.187018 9.399098 5.083942 2.596179 8.171462 24 C 6.365384 8.529397 4.251004 3.510837 7.343850 25 C 5.534598 7.720432 2.869713 4.834515 6.643796 26 C 3.992298 4.266896 4.441663 11.393032 4.587080 27 C 4.337136 4.297062 5.230359 11.618144 4.655438 28 C 5.408987 4.840133 6.579276 12.950015 5.483249 29 C 6.104344 5.325969 7.232531 14.005826 6.175486 30 C 5.864729 5.297513 6.688168 13.827661 6.123223 31 C 4.876333 4.788320 5.350248 12.582651 5.378693 32 H 2.098565 2.150842 6.344205 9.674619 1.080385 33 H 3.230979 2.148501 6.123961 12.272615 3.147721 34 H 3.130882 4.877398 2.023061 8.196998 4.237159 35 H 5.105589 6.117024 3.321581 10.946899 6.145491 36 H 6.932609 8.954720 3.349821 7.703171 8.239665 37 H 6.911666 9.119069 4.066199 5.637298 8.128159 38 H 8.099670 10.338025 5.836168 3.483492 9.153898 39 H 6.624465 8.674275 4.894679 3.489132 7.477881 40 H 5.119014 7.192654 2.519460 5.651796 6.197693 41 H 4.123064 4.345947 5.001589 10.847178 4.440229 42 H 7.042390 6.034597 8.308234 15.017960 6.986500 43 H 6.661934 5.989355 7.432218 14.714603 6.902736 44 H 3.259396 3.979988 4.039770 10.911120 4.128402 45 H 2.504569 4.191965 2.723084 9.139583 3.742413 46 H 5.560752 6.838830 2.974284 9.622585 6.552439 47 H 6.609008 7.846265 3.468896 10.533234 7.683286 48 H 6.028145 6.827845 4.174219 11.317469 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331502 1.550319 0.000000 14 C 4.758571 2.549908 1.560318 0.000000 15 C 5.822720 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956589 2.519847 1.506411 2.483349 17 C 7.213117 4.763310 4.814473 3.913881 4.678578 18 C 6.663063 4.352659 4.273817 3.671170 4.347920 19 C 10.375036 8.932744 8.948892 8.928045 9.261663 20 C 7.379227 5.329539 5.293729 4.938769 5.480233 21 C 8.365596 6.359005 6.528078 6.144450 6.770243 22 C 9.247334 7.439729 7.599388 7.344418 7.884473 23 C 9.247086 7.634384 7.638518 7.541370 7.924491 24 C 8.364106 6.803405 6.618814 6.603729 6.863850 25 C 7.384410 5.606209 5.361140 5.240572 5.552993 26 C 3.205707 2.504700 1.524033 2.531524 3.010247 27 C 3.563785 3.561936 2.535709 3.626290 3.682866 28 C 4.200015 4.691984 3.806509 4.772756 4.695398 29 C 4.524841 5.047553 4.346576 5.123206 5.149165 30 C 4.242789 4.364588 3.842772 4.415540 4.690385 31 C 3.589835 3.090096 2.554055 3.111795 3.649899 32 H 3.129051 4.453273 5.177140 6.603828 7.549700 33 H 1.081621 2.862440 3.524246 4.819374 5.837336 34 H 4.268250 2.617540 1.931585 2.542247 3.114025 35 H 4.899232 2.769262 2.166084 1.093398 2.161026 36 H 8.139321 5.721707 5.872905 4.949942 5.678928 37 H 8.602077 6.501544 6.806647 6.302920 7.046981 38 H 10.085890 8.298494 8.558903 8.276391 8.866781 39 H 8.617501 7.270665 6.970683 7.085675 7.207280 40 H 6.831027 5.126530 4.649516 4.615095 4.773648 41 H 3.850640 3.808926 2.735909 3.877730 3.826519 42 H 5.347983 6.092032 5.429414 6.175790 6.119886 43 H 4.909740 5.041610 4.687472 5.084966 5.407198 44 H 2.750817 1.091679 2.187204 2.820506 4.242216 45 H 3.314888 1.091709 2.179466 2.760034 4.183187 46 H 5.977177 4.191800 2.764451 2.162653 1.091702 47 H 6.787804 4.714123 3.502572 2.171484 1.092275 48 H 5.787806 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764880 10.338651 6.787228 27 C 4.890997 7.260244 6.598829 10.626970 7.436419 28 C 6.141500 8.544424 7.948746 11.976810 8.818227 29 C 6.575618 8.973486 8.566963 12.993201 9.585394 30 C 5.852704 8.172979 7.947434 12.766195 9.097027 31 C 4.503402 6.807085 6.584407 11.502309 7.754228 32 H 6.765174 7.987420 7.079945 8.921743 7.171915 33 H 5.695445 7.607650 7.195563 11.282183 8.062642 34 H 2.528599 4.285036 3.268255 7.144375 3.860616 35 H 2.120205 4.255056 4.326945 9.806610 5.702772 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817166 2.738430 2.724065 4.589790 2.159492 38 H 6.862799 5.072328 4.650898 2.670714 3.405995 39 H 6.184629 5.877627 4.636229 2.672975 3.405275 40 H 3.772195 4.022550 2.682770 4.600787 2.148847 41 H 4.930737 7.192733 6.354901 9.899638 7.007740 42 H 7.641418 10.040512 9.645605 14.019818 10.659514 43 H 6.483962 8.708272 8.626721 13.635177 9.850058 44 H 3.354160 5.081523 4.947933 9.821571 6.066591 45 H 2.562936 3.917212 3.497387 8.054338 4.422358 46 H 2.755917 4.794820 4.180328 8.563318 5.076346 47 H 2.696835 4.495067 4.398518 9.429376 5.584023 48 H 3.437352 5.711757 5.402551 10.237553 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043966 9.095295 9.064664 7.974351 6.757405 27 C 8.753688 9.675558 9.449547 8.246415 7.150946 28 C 10.135473 11.061962 10.819602 9.598917 8.523087 29 C 10.860850 11.886309 11.773407 10.611644 9.455969 30 C 10.304097 11.426242 11.474093 10.408339 9.168037 31 C 8.939524 10.082252 10.184392 9.166573 7.897621 32 H 7.961475 8.409823 8.122358 7.342252 6.833034 33 H 9.074332 10.042585 10.102574 9.204880 8.143755 34 H 5.179018 6.061208 5.892632 4.777455 3.602357 35 H 6.795754 8.068045 8.396393 7.547402 6.171042 36 H 2.926241 4.245354 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346642 9.153978 8.794091 7.535917 6.541458 42 H 11.940589 12.956667 12.818198 11.637414 10.501603 43 H 11.006181 12.180318 12.314501 11.298486 10.026349 44 H 7.009784 8.170397 8.493575 7.737326 6.503328 45 H 5.354433 6.448446 6.740260 6.029059 4.845178 46 H 6.433725 7.419218 7.289201 6.132024 4.900386 47 H 6.785136 7.937620 8.078449 7.110141 5.798182 48 H 7.830433 8.931642 8.923154 7.811617 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559440 5.489703 6.288493 7.070854 7.125279 33 H 3.023700 3.474759 3.842864 3.850848 3.438849 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018162 4.061891 36 H 7.288558 8.333957 9.611410 10.006649 9.159539 37 H 8.325732 9.173667 10.536555 11.145109 10.464821 38 H 10.067701 10.692649 12.078846 12.871379 12.364732 39 H 8.216016 8.306848 9.612551 10.720278 10.656640 40 H 5.950265 6.228690 7.581901 8.567280 8.372378 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894577 4.944692 4.015158 45 H 3.456324 4.470862 5.686728 6.108037 5.410792 46 H 3.350507 3.703022 4.814132 5.530163 5.300870 47 H 4.011210 4.738132 5.668118 6.001978 5.446021 48 H 2.670072 3.182463 3.949124 4.294574 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418136 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862880 4.853659 0.000000 35 H 2.791644 7.124064 4.752214 3.541860 0.000000 36 H 7.798269 8.806800 8.537924 5.323981 5.198299 37 H 9.082745 8.425497 9.242975 5.706004 6.799964 38 H 11.007760 9.174142 10.884060 7.083640 8.937504 39 H 9.486304 7.381390 9.486328 5.055306 8.092464 40 H 7.157374 6.448745 7.553615 2.814703 5.629193 41 H 3.371398 5.128015 4.042809 3.179069 4.515193 42 H 3.388392 7.834719 4.611982 6.934997 6.025914 43 H 2.133653 7.924398 3.976080 6.558098 4.528853 44 H 2.785125 5.162859 2.717436 3.615219 2.595563 45 H 4.093637 4.587902 3.808329 2.507205 3.089917 46 H 4.294062 7.284417 6.152577 2.665245 3.062199 47 H 4.448211 8.523812 6.768002 3.942094 2.518463 48 H 3.120809 7.771655 5.644192 3.757209 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879630 10.194098 7.491496 5.571824 42 H 11.069000 12.228251 13.945834 11.707590 9.593808 43 H 9.642450 11.080575 13.085173 11.601540 9.275526 44 H 5.970043 7.005023 8.972188 8.267491 6.075622 45 H 4.825234 5.458129 7.269043 6.604341 4.537451 46 H 5.807186 6.869187 8.447695 6.360244 4.012933 47 H 5.387689 6.975036 8.873111 7.526465 5.129217 48 H 6.709983 8.108908 9.924250 8.078615 5.685048 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941260 4.488312 0.000000 45 H 4.550861 7.162899 6.057597 1.779488 0.000000 46 H 3.532098 6.495031 6.137275 4.755935 4.368283 47 H 4.903767 6.924687 6.030564 4.929582 4.843701 48 H 3.521077 5.198991 4.637159 4.447563 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243335285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000007 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 -0.000004290 -0.000002105 2 9 -0.000001194 -0.000001918 -0.000000558 3 9 0.000001936 0.000004371 0.000001555 4 8 0.000000775 0.000001327 0.000000381 5 7 -0.000002966 0.000001145 0.000001329 6 7 -0.000002962 0.000001981 0.000001970 7 7 -0.000004265 0.000003228 0.000002871 8 7 0.000000818 -0.000001427 -0.000000947 9 7 0.000001249 0.000001595 0.000000408 10 6 -0.000003756 0.000003305 0.000002733 11 6 -0.000003393 0.000001876 0.000001908 12 6 -0.000002051 -0.000000438 0.000000399 13 6 -0.000000006 0.000000006 0.000000029 14 6 0.000000881 -0.000001646 -0.000001034 15 6 0.000002910 -0.000001199 -0.000001473 16 6 0.000000505 -0.000002179 -0.000001336 17 6 0.000000040 -0.000003865 -0.000001945 18 6 0.000000400 -0.000002281 -0.000001137 19 6 0.000000930 0.000001116 -0.000000024 20 6 0.000000637 -0.000001430 -0.000000902 21 6 -0.000000098 -0.000002215 -0.000001002 22 6 0.000000204 -0.000001497 -0.000000772 23 6 0.000000987 0.000000118 -0.000000179 24 6 0.000001643 0.000000920 0.000000158 25 6 0.000001536 0.000000131 -0.000000329 26 6 0.000000181 0.000000626 0.000000283 27 6 0.000001078 0.000002246 0.000000755 28 6 0.000001185 0.000002822 0.000000986 29 6 0.000000545 0.000001834 0.000000743 30 6 -0.000000231 0.000000212 0.000000172 31 6 -0.000000461 -0.000000275 -0.000000048 32 1 -0.000004116 0.000004267 0.000003337 33 1 -0.000003542 0.000001311 0.000001756 34 1 0.000000685 0.000000855 0.000000249 35 1 0.000000319 -0.000002509 -0.000001325 36 1 -0.000000231 -0.000004901 -0.000002327 37 1 -0.000000882 -0.000003419 -0.000001418 38 1 -0.000000552 -0.000002028 -0.000000874 39 1 0.000002323 0.000002194 0.000000349 40 1 0.000002071 0.000000767 -0.000000282 41 1 0.000001525 0.000003050 0.000001043 42 1 0.000000700 0.000002323 0.000000938 43 1 -0.000000755 -0.000000608 -0.000000056 44 1 -0.000002662 -0.000001274 0.000000161 45 1 -0.000002197 -0.000000889 0.000000271 46 1 0.000003477 -0.000000223 -0.000001165 47 1 0.000003540 -0.000002312 -0.000002200 48 1 0.000003147 -0.000000804 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004901 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000073 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 36 DE= -1.55D-11 DEPred=-2.10D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00275 0.00363 0.00511 0.00692 Eigenvalues --- 0.01000 0.01019 0.01274 0.01429 0.01632 Eigenvalues --- 0.01649 0.01815 0.01904 0.02100 0.02104 Eigenvalues --- 0.02152 0.02162 0.02191 0.02196 0.02200 Eigenvalues --- 0.02211 0.02217 0.02223 0.02232 0.02240 Eigenvalues --- 0.02257 0.02264 0.02271 0.02294 0.02424 Eigenvalues --- 0.02473 0.02520 0.02807 0.03528 0.04600 Eigenvalues --- 0.04879 0.05075 0.05316 0.05424 0.05574 Eigenvalues --- 0.05678 0.05929 0.06501 0.06711 0.07025 Eigenvalues --- 0.07615 0.08216 0.08561 0.09470 0.12639 Eigenvalues --- 0.15086 0.15454 0.15878 0.15955 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16016 0.16033 0.16173 0.16764 0.17279 Eigenvalues --- 0.18920 0.19349 0.21394 0.22016 0.22210 Eigenvalues --- 0.22874 0.22935 0.23412 0.23629 0.24068 Eigenvalues --- 0.24570 0.24705 0.24851 0.24979 0.24995 Eigenvalues --- 0.25133 0.25411 0.25951 0.26536 0.27309 Eigenvalues --- 0.28533 0.29035 0.29569 0.30642 0.31823 Eigenvalues --- 0.33118 0.33382 0.34463 0.34542 0.34592 Eigenvalues --- 0.34629 0.34738 0.35004 0.35372 0.35482 Eigenvalues --- 0.35488 0.35542 0.35560 0.35579 0.35641 Eigenvalues --- 0.35694 0.35882 0.36158 0.36315 0.36511 Eigenvalues --- 0.38840 0.39005 0.40170 0.42520 0.42526 Eigenvalues --- 0.42996 0.43656 0.45804 0.46016 0.46623 Eigenvalues --- 0.46930 0.47069 0.47193 0.47713 0.47823 Eigenvalues --- 0.48133 0.49026 0.49725 0.50749 0.52403 Eigenvalues --- 0.53179 0.53803 0.54202 0.56247 0.59873 Eigenvalues --- 0.64806 0.67339 1.29584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.08717865D-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= 1.78563903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89982 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87467 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.821834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964091 7.930001 6.648897 2 9 0 -2.037577 10.789910 2.893216 3 9 0 2.327153 9.578295 -0.075638 4 8 0 1.106935 8.410613 4.411578 5 7 0 1.141238 11.148691 5.065988 6 7 0 2.166183 10.869352 5.895501 7 7 0 2.746582 12.498026 4.439401 8 7 0 -0.478315 7.356319 6.487910 9 7 0 3.707244 4.246966 12.059629 10 6 0 3.101835 11.703154 5.483599 11 6 0 1.507976 12.114938 4.201999 12 6 0 -0.087023 10.386186 5.128827 13 6 0 -0.047942 9.169277 4.169090 14 6 0 -1.327977 8.296879 4.356256 15 6 0 -1.292838 7.067496 3.438576 16 6 0 -1.457399 7.851002 5.789335 17 6 0 -2.195830 7.247724 8.025666 18 6 0 -0.874407 7.014085 7.765976 19 6 0 2.936611 4.718636 11.336183 20 6 0 0.109131 6.433433 8.698341 21 6 0 -0.140587 6.390767 10.075618 22 6 0 0.781086 5.827124 10.943562 23 6 0 1.976443 5.303279 10.438309 24 6 0 2.241930 5.350138 9.065995 25 6 0 1.311227 5.912833 8.205213 26 6 0 0.046139 9.669474 2.732557 27 6 0 1.161524 9.374766 1.949904 28 6 0 1.245207 9.874601 0.659134 29 6 0 0.256640 10.669352 0.100956 30 6 0 -0.860709 10.970347 0.873268 31 6 0 -0.943756 10.468643 2.161017 32 1 0 4.072685 11.744329 5.955815 33 1 0 0.845844 12.498926 3.437775 34 1 0 1.017202 8.018947 5.297469 35 1 0 -2.197828 8.911665 4.109447 36 1 0 -2.752735 7.038320 8.926597 37 1 0 -1.053483 6.817978 10.477067 38 1 0 0.588033 5.797053 12.009908 39 1 0 3.171620 4.944531 8.683159 40 1 0 1.506324 5.947741 7.139658 41 1 0 1.960000 8.766607 2.354916 42 1 0 0.366803 11.039878 -0.911005 43 1 0 -1.666948 11.587359 0.494300 44 1 0 -0.928761 11.038028 4.887281 45 1 0 -0.183394 10.043590 6.160897 46 1 0 -0.398624 6.477183 3.647679 47 1 0 -2.175042 6.444778 3.602905 48 1 0 -1.273688 7.373790 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810681 0.000000 3 F 8.713983 5.415992 0.000000 4 O 4.670100 4.225451 4.794531 0.000000 5 N 5.451541 3.867109 5.505348 2.815405 0.000000 6 N 5.960462 5.166394 6.111239 3.060953 1.347826 7 N 7.639405 5.310040 5.393174 4.404108 2.188708 8 N 2.556191 5.209864 7.475828 2.817039 4.361984 9 N 9.345987 12.642635 13.326380 9.087917 10.155255 10 C 7.238098 5.827320 6.001690 3.996209 2.079848 11 C 6.595483 4.004942 5.040217 3.731861 1.347073 12 C 4.076884 2.994263 5.793737 2.417203 1.447062 13 C 4.023577 2.865825 4.881198 1.402894 2.477228 14 C 2.840364 2.976445 5.885889 2.438194 3.838434 15 C 3.720640 3.835156 5.635437 2.917123 5.022883 16 C 1.736436 4.166689 7.190569 2.964319 4.260387 17 C 1.717912 6.238123 9.566612 5.032116 5.925644 18 C 2.540383 6.273246 8.849637 4.138598 5.333641 19 C 8.191569 11.527646 12.418429 8.057826 9.158838 20 C 3.985553 7.568800 9.580840 4.825059 6.040935 21 C 4.699344 8.633535 10.922366 6.141452 7.026899 22 C 6.073928 9.868241 11.742418 7.031885 7.936918 23 C 6.757825 10.155979 11.355256 6.836158 7.982997 24 C 6.292910 9.274078 10.072439 5.684921 7.129853 25 C 4.976890 7.950955 9.112640 4.546681 6.107196 26 C 5.236886 2.371300 3.619019 2.351410 2.971906 27 C 6.417833 3.623081 2.345834 2.644316 3.585694 28 C 7.574755 4.074995 1.341005 4.030288 4.588516 29 C 7.794401 3.615893 2.347044 4.940280 5.065948 30 C 6.857537 2.344732 3.605648 4.789937 4.649571 31 C 5.537826 1.354906 4.061305 3.675030 3.639852 32 H 8.034032 6.901140 6.642064 4.721653 3.120890 33 H 6.760324 3.395791 4.802960 4.210791 2.135760 34 H 4.205349 4.773923 5.746113 0.972757 3.140743 35 H 2.828362 2.243368 6.199579 3.356157 4.131418 36 H 2.455134 7.140558 10.644105 6.096362 6.852917 37 H 4.420623 8.617394 11.419616 6.632801 7.269914 38 H 6.775507 10.720846 12.782127 8.051992 8.784310 39 H 7.120267 9.737948 9.944919 5.875632 7.463108 40 H 4.914755 7.351062 8.118816 3.696981 5.610996 41 H 6.586718 4.512665 2.588674 2.254841 3.700622 42 H 8.827135 4.507285 2.583996 5.982535 6.027938 43 H 7.275844 2.555012 4.507107 5.755972 5.383184 44 H 4.111653 2.295067 6.112476 3.357627 2.080644 45 H 3.526710 3.830500 6.738970 2.718765 2.043214 46 H 4.207090 4.674933 5.559662 2.566787 5.119156 47 H 3.479447 4.404853 6.604572 3.910221 5.938445 48 H 4.615525 3.536439 4.889417 3.290624 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260458 0.000000 8 N 4.436860 6.405740 0.000000 9 N 9.177545 11.272565 7.630925 0.000000 10 C 1.319218 1.359550 5.720236 9.960192 0.000000 11 C 2.202878 1.318052 5.640497 11.335083 2.086253 12 C 2.428616 3.600623 3.343698 10.006123 3.468297 13 C 3.282240 4.354653 2.974721 10.029514 4.250831 14 C 4.603916 5.853083 2.480026 10.054710 5.700601 15 C 5.696966 6.841726 3.169433 10.357546 6.707056 16 C 4.717208 6.410196 1.300509 8.887024 5.976552 17 C 6.056480 8.053223 2.307887 7.753946 7.374159 18 C 5.254232 7.365546 1.381110 6.861773 6.557982 19 C 8.247780 10.398106 6.490365 1.157463 9.113920 20 C 5.636023 7.866003 2.466337 5.387514 6.860088 21 C 6.546166 8.797801 3.730683 4.830940 7.734430 22 C 7.268114 9.521986 4.876204 3.507834 8.350138 23 C 7.187090 9.399169 5.083941 2.596179 8.171539 24 C 6.365493 8.529499 4.251002 3.510836 7.343965 25 C 5.534691 7.720515 2.869711 4.834514 6.643891 26 C 3.992306 4.266897 4.441668 11.393048 4.587087 27 C 4.337149 4.297064 5.230363 11.618156 4.655448 28 C 5.408999 4.840135 6.579279 12.950026 5.483260 29 C 6.104352 5.325971 7.232534 14.005840 6.175494 30 C 5.864734 5.297514 6.688172 13.827679 6.123228 31 C 4.876337 4.788321 5.350252 12.582669 5.378697 32 H 2.098564 2.150842 6.344239 9.674737 1.080385 33 H 3.230979 2.148501 6.123980 12.272685 3.147720 34 H 3.130911 4.877415 2.023067 8.197010 4.237183 35 H 5.105597 6.117028 3.321583 10.946903 6.145497 36 H 6.932539 8.954652 3.349821 7.703173 8.239593 37 H 6.911630 9.119038 4.066202 5.637297 8.128121 38 H 8.099676 10.338034 5.836169 3.483492 9.153904 39 H 6.624609 8.674412 4.894677 3.489131 7.478037 40 H 5.119140 7.192764 2.519456 5.651796 6.197820 41 H 4.123080 4.345949 5.001593 10.847187 4.440243 42 H 7.042398 6.034599 8.308236 15.017974 6.986508 43 H 6.661937 5.989356 7.432221 14.714623 6.902739 44 H 3.259392 3.979991 4.039789 10.911170 4.128401 45 H 2.504561 4.191963 2.723113 9.139636 3.742408 46 H 5.560762 6.838836 2.974246 9.622521 6.552449 47 H 6.609015 7.846268 3.468868 10.533178 7.683291 48 H 6.028149 6.827844 4.174195 11.317419 6.888942 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331499 1.550320 0.000000 14 C 4.758571 2.549909 1.560320 0.000000 15 C 5.822718 3.914671 2.549686 1.534521 0.000000 16 C 5.430860 2.956580 2.519843 1.506410 2.483351 17 C 7.213070 4.763265 4.814454 3.913880 4.678597 18 C 6.663061 4.352654 4.273814 3.671168 4.347911 19 C 10.375108 8.932791 8.948909 8.928040 9.261619 20 C 7.379252 5.329556 5.293735 4.938766 5.480209 21 C 8.365602 6.359008 6.528076 6.144449 6.770227 22 C 9.247359 7.439745 7.599391 7.344415 7.884447 23 C 9.247146 7.634424 7.638532 7.541365 7.924451 24 C 8.364190 6.803463 6.618838 6.603723 6.863801 25 C 7.384480 5.606260 5.361162 5.240567 5.552949 26 C 3.205701 2.504699 1.524033 2.531524 3.010251 27 C 3.563776 3.561936 2.535709 3.626291 3.682870 28 C 4.200006 4.691984 3.806509 4.772756 4.695403 29 C 4.524833 5.047551 4.346575 5.123205 5.149171 30 C 4.242783 4.364587 3.842771 4.415539 4.690393 31 C 3.589831 3.090094 2.554054 3.111793 3.649906 32 H 3.129050 4.453272 5.177147 6.603836 7.549709 33 H 1.081621 2.862440 3.524236 4.819368 5.837328 34 H 4.268261 2.617551 1.931587 2.542241 3.114005 35 H 4.899235 2.769268 2.166086 1.093397 2.161026 36 H 8.139258 5.721651 5.872882 4.949941 5.678954 37 H 8.602054 6.501525 6.806636 6.302921 7.046979 38 H 10.085902 8.298502 8.558901 8.276389 8.866761 39 H 8.617612 7.270739 6.970715 7.085668 7.207220 40 H 6.831117 5.126597 4.649550 4.615088 4.773591 41 H 3.850631 3.808926 2.735909 3.877731 3.826519 42 H 5.347975 6.092030 5.429413 6.175789 6.119892 43 H 4.909737 5.041609 4.687471 5.084965 5.407206 44 H 2.750824 1.091679 2.187206 2.820506 4.242219 45 H 3.314890 1.091709 2.179465 2.760036 4.183186 46 H 5.977179 4.191801 2.764455 2.162654 1.091702 47 H 6.787802 4.714124 3.502572 2.171482 1.092275 48 H 5.787801 4.240591 2.809015 2.172625 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431131 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722122 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724372 1.399728 26 C 3.861523 6.237652 5.764877 10.338665 6.787232 27 C 4.890996 7.260235 6.598828 10.626980 7.436422 28 C 6.141498 8.544414 7.948744 11.976819 8.818229 29 C 6.575613 8.973471 8.566959 12.993213 9.585396 30 C 5.852698 8.172960 7.947429 12.766210 9.097030 31 C 4.503395 6.807063 6.584402 11.502325 7.754231 32 H 6.765171 7.987366 7.079945 8.921849 7.171948 33 H 5.695433 7.607604 7.195559 11.282245 8.062661 34 H 2.528594 4.285022 3.268251 7.144386 3.860619 35 H 2.120204 4.255053 4.326946 9.806614 5.702775 36 H 3.490094 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738431 2.724066 4.589789 2.159493 38 H 6.862801 5.072329 4.650899 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022550 2.682769 4.600787 2.148847 41 H 4.930738 7.192727 6.354901 9.899646 7.007743 42 H 7.641413 10.040498 9.645601 14.019830 10.659515 43 H 6.483955 8.708250 8.626716 13.635195 9.850061 44 H 3.354146 5.081469 4.947924 9.821616 6.066605 45 H 2.562927 3.917158 3.497382 8.054387 4.422378 46 H 2.755916 4.794836 4.180312 8.563257 5.076310 47 H 2.696841 4.495105 4.398514 9.429324 5.583999 48 H 3.437352 5.711775 5.402542 10.237506 6.526004 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043962 9.095296 9.064675 7.974372 6.757423 27 C 8.753683 9.675556 9.449556 8.246433 7.150964 28 C 10.135468 11.061960 10.819610 9.598935 8.523103 29 C 10.860846 11.886309 11.773416 10.611661 9.455983 30 C 10.304095 11.426245 11.474106 10.408358 9.168052 31 C 8.939522 10.082255 10.184405 9.166592 7.897636 32 H 7.961474 8.409849 8.122444 7.342382 6.833139 33 H 9.074338 10.042608 10.102626 9.204949 8.143812 34 H 5.179011 6.061205 5.892642 4.777478 3.602380 35 H 6.795761 8.068052 8.396397 7.547404 6.171043 36 H 2.926242 4.245355 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346635 9.153974 8.794097 7.535936 6.541476 42 H 11.940585 12.956666 12.818207 11.637430 10.501617 43 H 11.006180 12.180323 12.314514 11.298505 10.026363 44 H 7.009785 8.170412 8.493613 7.737379 6.503372 45 H 5.354436 6.448464 6.740304 6.029120 4.845232 46 H 6.433696 7.419178 7.289146 6.131958 4.900326 47 H 6.785126 7.937597 8.078403 7.110080 5.798127 48 H 7.830417 8.931616 8.923112 7.811567 6.529181 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823011 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489719 6.288509 7.070867 7.125287 33 H 3.023683 3.474735 3.842839 3.850826 3.438833 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739615 4.020364 4.968540 5.018155 4.061885 36 H 7.288538 8.333945 9.611398 10.006631 9.159514 37 H 8.325721 9.173654 10.536543 11.145097 10.464812 38 H 10.067698 10.692643 12.078839 12.871374 12.364732 39 H 8.216044 8.306876 9.612577 10.720303 10.656666 40 H 5.950292 6.228718 7.581926 8.567301 8.372399 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732436 3.970379 4.894581 4.944695 4.015161 45 H 3.456323 4.470860 5.686727 6.108036 5.410791 46 H 3.350519 3.703037 4.814149 5.530181 5.300887 47 H 4.011211 4.738134 5.668120 6.001979 5.446023 48 H 2.670074 3.182459 3.949124 4.294580 3.925169 31 32 33 34 35 31 C 0.000000 32 H 6.418142 0.000000 33 H 2.992462 4.162024 0.000000 34 H 4.436631 4.862907 4.853662 0.000000 35 H 2.791640 7.124071 4.752212 3.541858 0.000000 36 H 7.798242 8.806725 8.537866 5.323966 5.198296 37 H 9.082735 8.425453 9.242957 5.705988 6.799973 38 H 11.007760 9.174145 10.884073 7.083632 8.937512 39 H 9.486330 7.381570 9.486420 5.055339 8.092464 40 H 7.157396 6.448886 7.553687 2.814746 5.629189 41 H 3.371398 5.128035 4.042787 3.179069 4.515191 42 H 3.388391 7.834732 4.611961 6.934998 6.025907 43 H 2.133654 7.924404 3.976069 6.558098 4.528847 44 H 2.785128 5.162856 2.717446 3.615228 2.595568 45 H 4.093637 4.587894 3.808333 2.507213 3.089927 46 H 4.294075 7.284430 6.152572 2.665221 3.062200 47 H 4.448213 8.523821 6.767993 3.942078 2.518459 48 H 3.120819 7.771661 5.644181 3.757185 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712567 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269451 8.879615 10.194087 7.491525 5.571856 42 H 11.068983 12.228239 13.945829 11.707614 9.593828 43 H 9.642422 11.080567 13.085175 11.601565 9.275545 44 H 5.969976 7.005004 8.972196 8.267558 6.075678 45 H 4.825169 5.458109 7.269052 6.604417 4.537522 46 H 5.807210 6.869171 8.447659 6.360167 4.012861 47 H 5.387737 6.975046 8.873096 7.526388 5.129144 48 H 6.710008 8.108905 9.924228 8.078552 5.684993 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462864 5.941263 4.488314 0.000000 45 H 4.550859 7.162898 6.057597 1.779488 0.000000 46 H 3.532110 6.495049 6.137291 4.755939 4.368278 47 H 4.903768 6.924688 6.030566 4.929582 4.843701 48 H 3.521068 5.198997 4.637172 4.447569 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368847 0.0723248 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242573962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000054 0.000024 -0.000020 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2885 1491. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000004461 -0.000002152 2 9 -0.000001220 -0.000001795 -0.000000619 3 9 0.000002112 0.000004335 0.000001412 4 8 0.000000821 0.000001051 0.000000340 5 7 -0.000003314 0.000001505 0.000001392 6 7 -0.000002674 0.000001879 0.000001591 7 7 -0.000003733 0.000002682 0.000002858 8 7 0.000000678 -0.000001152 -0.000000848 9 7 0.000001142 0.000001762 0.000000316 10 6 -0.000003524 0.000003829 0.000003087 11 6 -0.000004377 0.000001418 0.000002216 12 6 -0.000001782 -0.000000584 0.000000300 13 6 -0.000000620 0.000000123 0.000000121 14 6 0.000001531 -0.000001275 -0.000000949 15 6 0.000002642 -0.000001129 -0.000001345 16 6 0.000000644 -0.000002499 -0.000001193 17 6 -0.000000077 -0.000004120 -0.000001774 18 6 0.000000444 -0.000002188 -0.000001328 19 6 0.000001275 0.000000778 0.000000238 20 6 0.000000571 -0.000001446 -0.000000798 21 6 -0.000000126 -0.000002236 -0.000001085 22 6 0.000000079 -0.000001495 -0.000000844 23 6 0.000000904 0.000000212 -0.000000108 24 6 0.000001554 0.000001077 -0.000000033 25 6 0.000001525 0.000000114 -0.000000412 26 6 0.000000360 0.000000588 0.000000035 27 6 0.000001162 0.000002087 0.000000861 28 6 0.000000738 0.000002911 0.000001164 29 6 0.000000874 0.000001838 0.000000487 30 6 -0.000000262 0.000000176 0.000000414 31 6 -0.000000505 -0.000000284 -0.000000210 32 1 -0.000004034 0.000004253 0.000003353 33 1 -0.000003489 0.000001487 0.000001644 34 1 0.000000590 0.000000949 0.000000153 35 1 0.000000380 -0.000002436 -0.000001367 36 1 -0.000000251 -0.000004930 -0.000002282 37 1 -0.000000925 -0.000003426 -0.000001428 38 1 -0.000000565 -0.000002071 -0.000000820 39 1 0.000002416 0.000002232 0.000000361 40 1 0.000002114 0.000000831 -0.000000286 41 1 0.000001458 0.000003110 0.000000996 42 1 0.000000673 0.000002326 0.000000968 43 1 -0.000000801 -0.000000580 -0.000000049 44 1 -0.000002707 -0.000001264 0.000000083 45 1 -0.000002225 -0.000000774 0.000000336 46 1 0.000003589 -0.000000200 -0.000001148 47 1 0.000003572 -0.000002339 -0.000002226 48 1 0.000003181 -0.000000868 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000122 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 37 DE= -7.28D-12 DEPred=-3.82D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00295 0.00301 0.00383 0.00687 Eigenvalues --- 0.00997 0.01076 0.01271 0.01403 0.01638 Eigenvalues --- 0.01651 0.01813 0.01902 0.02097 0.02101 Eigenvalues --- 0.02152 0.02161 0.02191 0.02195 0.02204 Eigenvalues --- 0.02211 0.02219 0.02223 0.02230 0.02237 Eigenvalues --- 0.02254 0.02262 0.02271 0.02290 0.02441 Eigenvalues --- 0.02474 0.02523 0.02813 0.03535 0.04577 Eigenvalues --- 0.04833 0.05023 0.05302 0.05498 0.05572 Eigenvalues --- 0.05674 0.05957 0.06509 0.06966 0.07061 Eigenvalues --- 0.07785 0.08197 0.08607 0.09489 0.12683 Eigenvalues --- 0.15217 0.15420 0.15897 0.15965 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16021 0.16033 0.16201 0.16816 0.17232 Eigenvalues --- 0.18908 0.19772 0.21643 0.21995 0.22026 Eigenvalues --- 0.22658 0.22960 0.23398 0.23638 0.24139 Eigenvalues --- 0.24561 0.24694 0.24872 0.24984 0.25004 Eigenvalues --- 0.25134 0.25546 0.25967 0.26674 0.27282 Eigenvalues --- 0.28749 0.29090 0.29555 0.30647 0.31816 Eigenvalues --- 0.33242 0.33547 0.34227 0.34522 0.34575 Eigenvalues --- 0.34634 0.34732 0.35015 0.35377 0.35480 Eigenvalues --- 0.35489 0.35541 0.35558 0.35584 0.35660 Eigenvalues --- 0.35703 0.35902 0.36168 0.36356 0.36629 Eigenvalues --- 0.38860 0.39084 0.40204 0.42507 0.42524 Eigenvalues --- 0.42946 0.43670 0.45802 0.45959 0.46624 Eigenvalues --- 0.46932 0.47129 0.47320 0.47737 0.47918 Eigenvalues --- 0.48122 0.49265 0.49822 0.50885 0.52447 Eigenvalues --- 0.53063 0.53792 0.54246 0.56412 0.59929 Eigenvalues --- 0.64814 0.67761 1.29619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.84066857D-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: 0.51648 0.48352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 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-0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D98 -3.13507 -0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D100 0.00384 -0.00000 -0.00000 -0.00000 -0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 -0.00000 0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 -0.00000 0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00112 D109 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.435307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964106 7.929957 6.648885 2 9 0 -2.037572 10.789924 2.893219 3 9 0 2.327149 9.578287 -0.075639 4 8 0 1.106927 8.410602 4.411574 5 7 0 1.141248 11.148682 5.065992 6 7 0 2.166200 10.869326 5.895492 7 7 0 2.746597 12.498009 4.439403 8 7 0 -0.478317 7.356328 6.487914 9 7 0 3.707257 4.247007 12.059638 10 6 0 3.101854 11.703126 5.483591 11 6 0 1.507986 12.114933 4.202009 12 6 0 -0.087016 10.386184 5.128830 13 6 0 -0.047945 9.169276 4.169091 14 6 0 -1.327984 8.296886 4.356259 15 6 0 -1.292859 7.067508 3.438571 16 6 0 -1.457405 7.850998 5.789335 17 6 0 -2.195843 7.247681 8.025654 18 6 0 -0.874413 7.014074 7.765973 19 6 0 2.936621 4.718668 11.336190 20 6 0 0.109129 6.433433 8.698341 21 6 0 -0.140597 6.390757 10.075615 22 6 0 0.781081 5.827124 10.943563 23 6 0 1.976449 5.303301 10.438314 24 6 0 2.241944 5.350170 9.066002 25 6 0 1.311237 5.912855 8.205217 26 6 0 0.046138 9.669475 2.732558 27 6 0 1.161520 9.374762 1.949904 28 6 0 1.245204 9.874598 0.659134 29 6 0 0.256642 10.669356 0.100957 30 6 0 -0.860705 10.970355 0.873271 31 6 0 -0.943754 10.468650 2.161020 32 1 0 4.072708 11.744290 5.955799 33 1 0 0.845851 12.498935 3.437794 34 1 0 1.017197 8.018945 5.297469 35 1 0 -2.197831 8.911681 4.109456 36 1 0 -2.752751 7.038257 8.926578 37 1 0 -1.053501 6.817952 10.477061 38 1 0 0.588021 5.797044 12.009907 39 1 0 3.171642 4.944581 8.683169 40 1 0 1.506340 5.947772 7.139663 41 1 0 1.959993 8.766598 2.354914 42 1 0 0.366807 11.039883 -0.911003 43 1 0 -1.666941 11.587372 0.494305 44 1 0 -0.928750 11.038031 4.887283 45 1 0 -0.183391 10.043588 6.160900 46 1 0 -0.398645 6.477191 3.647665 47 1 0 -2.175064 6.444793 3.602904 48 1 0 -1.273714 7.373807 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810707 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670106 4.225452 4.794529 0.000000 5 N 5.451576 3.867111 5.505349 2.815408 0.000000 6 N 5.960497 5.166396 6.111227 3.060946 1.347826 7 N 7.639440 5.310039 5.393173 4.404110 2.188708 8 N 2.556190 5.209864 7.475826 2.817034 4.361972 9 N 9.345986 12.642629 13.326373 9.087911 10.155225 10 C 7.238135 5.827321 6.001679 3.996207 2.079849 11 C 6.595516 4.004942 5.040225 3.731867 1.347073 12 C 4.076918 2.994266 5.793737 2.417205 1.447061 13 C 4.023591 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438192 3.838432 15 C 3.720618 3.835151 5.635436 2.917123 5.022883 16 C 1.736436 4.166697 7.190570 2.964318 4.260392 17 C 1.717912 6.238142 9.566615 5.032122 5.925671 18 C 2.540383 6.273254 8.849637 4.138599 5.333645 19 C 8.191568 11.527641 12.418422 8.057821 9.158812 20 C 3.985552 7.568803 9.580837 4.825057 6.040927 21 C 4.699343 8.633539 10.922366 6.141454 7.026899 22 C 6.073927 9.868243 11.742417 7.031886 7.936910 23 C 6.757824 10.155976 11.355250 6.836153 7.982974 24 C 6.292909 9.274072 10.072429 5.684910 7.129821 25 C 4.976890 7.950952 9.112631 4.546670 6.107169 26 C 5.236899 2.371300 3.619019 2.351410 2.971908 27 C 6.417840 3.623081 2.345834 2.644315 3.585695 28 C 7.574763 4.074994 1.341005 4.030286 4.588517 29 C 7.794413 3.615893 2.347043 4.940280 5.065950 30 C 6.857553 2.344731 3.605647 4.789937 4.649573 31 C 5.537844 1.354906 4.061304 3.675030 3.639854 32 H 8.034069 6.901140 6.642047 4.721648 3.120891 33 H 6.760358 3.395793 4.802982 4.210804 2.135760 34 H 4.205356 4.773924 5.746112 0.972757 3.140736 35 H 2.828366 2.243371 6.199583 3.356156 4.131415 36 H 2.455135 7.140581 10.644108 6.096369 6.852952 37 H 4.420622 8.617402 11.419620 6.632806 7.269925 38 H 6.775507 10.720848 12.782128 8.051995 8.784307 39 H 7.120266 9.737940 9.944905 5.875618 7.463065 40 H 4.914754 7.351057 8.118802 3.696963 5.610960 41 H 6.586722 4.512665 2.588674 2.254840 3.700622 42 H 8.827146 4.507285 2.583996 5.982534 6.027940 43 H 7.275862 2.555011 4.507107 5.755971 5.383187 44 H 4.111696 2.295067 6.112472 3.357627 2.080642 45 H 3.526747 3.830502 6.738972 2.718770 2.043215 46 H 4.207070 4.674926 5.559653 2.566784 5.119155 47 H 3.479411 4.404852 6.604573 3.910220 5.938445 48 H 4.615506 3.536430 4.889421 3.290629 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436844 6.405728 0.000000 9 N 9.177508 11.272528 7.630925 0.000000 10 C 1.319218 1.359549 5.720223 9.960152 0.000000 11 C 2.202878 1.318052 5.640486 11.335052 2.086254 12 C 2.428617 3.600622 3.343688 10.006104 3.468298 13 C 3.282235 4.354652 2.974717 10.029507 4.250828 14 C 4.603911 5.853080 2.480027 10.054712 5.700597 15 C 5.696961 6.841725 3.169446 10.357567 6.707053 16 C 4.717211 6.410199 1.300509 8.887024 5.976555 17 C 6.056510 8.053251 2.307887 7.753945 7.374189 18 C 5.254236 7.365550 1.381110 6.861773 6.557986 19 C 8.247748 10.398074 6.490365 1.157463 9.113884 20 C 5.636013 7.865994 2.466336 5.387514 6.860079 21 C 6.546168 8.797801 3.730682 4.830940 7.734433 22 C 7.268106 9.521977 4.876203 3.507834 8.350131 23 C 7.187062 9.399143 5.083941 2.596179 8.171510 24 C 6.365449 8.529460 4.251003 3.510836 7.343920 25 C 5.534654 7.720483 2.869712 4.834514 6.643854 26 C 3.992300 4.266896 4.441666 11.393041 4.587082 27 C 4.337138 4.297062 5.230361 11.618149 4.655440 28 C 5.408989 4.840134 6.579277 12.950019 5.483251 29 C 6.104345 5.325970 7.232533 14.005833 6.175488 30 C 5.864730 5.297513 6.688171 13.827672 6.123224 31 C 4.876334 4.788321 5.350252 12.582663 5.378694 32 H 2.098565 2.150842 6.344224 9.674691 1.080385 33 H 3.230979 2.148501 6.123974 12.272659 3.147721 34 H 3.130896 4.877408 2.023063 8.197004 4.237172 35 H 5.105591 6.117024 3.321582 10.946901 6.145493 36 H 6.932578 8.954689 3.349821 7.703171 8.239634 37 H 6.911648 9.119052 4.066199 5.637298 8.128140 38 H 8.099677 10.338032 5.836168 3.483492 9.153905 39 H 6.624550 8.674358 4.894678 3.489131 7.477975 40 H 5.119089 7.192722 2.519459 5.651796 6.197769 41 H 4.123066 4.345948 5.001590 10.847180 4.440232 42 H 7.042391 6.034598 8.308235 15.017966 6.986501 43 H 6.661935 5.989355 7.432221 14.714615 6.902737 44 H 3.259395 3.979988 4.039783 10.911152 4.128402 45 H 2.504568 4.191964 2.723102 9.139617 3.742413 46 H 5.560755 6.838833 2.974264 9.622549 6.552443 47 H 6.609011 7.846266 3.468880 10.533201 7.683288 48 H 6.028146 6.827845 4.174207 11.317441 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331501 1.550319 0.000000 14 C 4.758571 2.549907 1.560319 0.000000 15 C 5.822720 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956585 2.519846 1.506410 2.483349 17 C 7.213095 4.763290 4.814464 3.913881 4.678586 18 C 6.663065 4.352660 4.273816 3.671169 4.347915 19 C 10.375080 8.932774 8.948903 8.928042 9.261638 20 C 7.379244 5.329552 5.293733 4.938768 5.480219 21 C 8.365601 6.359009 6.528077 6.144449 6.770233 22 C 9.247350 7.439740 7.599390 7.344416 7.884458 23 C 9.247124 7.634410 7.638527 7.541367 7.924468 24 C 8.364158 6.803441 6.618829 6.603726 6.863822 25 C 7.384454 5.606241 5.361153 5.240569 5.552968 26 C 3.205706 2.504700 1.524033 2.531524 3.010248 27 C 3.563784 3.561936 2.535709 3.626291 3.682869 28 C 4.200014 4.691984 3.806509 4.772756 4.695401 29 C 4.524840 5.047553 4.346576 5.123206 5.149167 30 C 4.242788 4.364588 3.842772 4.415540 4.690388 31 C 3.589834 3.090096 2.554055 3.111795 3.649901 32 H 3.129051 4.453273 5.177142 6.603831 7.549704 33 H 1.081621 2.862440 3.524244 4.819372 5.837335 34 H 4.268258 2.617546 1.931586 2.542243 3.114015 35 H 4.899232 2.769263 2.166085 1.093398 2.161026 36 H 8.139292 5.721682 5.872895 4.949942 5.678940 37 H 8.602064 6.501534 6.806640 6.302920 7.046979 38 H 10.085898 8.298500 8.558902 8.276389 8.866769 39 H 8.617570 7.270710 6.970702 7.085671 7.207246 40 H 6.831083 5.126572 4.649536 4.615091 4.773616 41 H 3.850638 3.808925 2.735909 3.877731 3.826521 42 H 5.347981 6.092032 5.429414 6.175790 6.119889 43 H 4.909740 5.041610 4.687472 5.084966 5.407200 44 H 2.750818 1.091680 2.187204 2.820505 4.242216 45 H 3.314888 1.091709 2.179466 2.760034 4.183186 46 H 5.977179 4.191800 2.764452 2.162653 1.091702 47 H 6.787803 4.714123 3.502572 2.171483 1.092275 48 H 5.787805 4.240591 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724372 1.399728 26 C 3.861526 6.237662 5.764880 10.338659 6.787231 27 C 4.890997 7.260240 6.598828 10.626974 7.436420 28 C 6.141499 8.544420 7.948745 11.976813 8.818227 29 C 6.575617 8.973481 8.566962 12.993207 9.585395 30 C 5.852702 8.172972 7.947433 12.766204 9.097030 31 C 4.503400 6.807077 6.584406 11.502320 7.754232 32 H 6.765174 7.987397 7.079949 8.921809 7.171938 33 H 5.695441 7.607629 7.195564 11.282222 8.062656 34 H 2.528595 4.285028 3.268252 7.144381 3.860618 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738432 2.724065 4.589790 2.159492 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184627 5.877626 4.636228 2.672974 3.405275 40 H 3.772193 4.022549 2.682769 4.600787 2.148847 41 H 4.930738 7.192730 6.354900 9.899639 7.007740 42 H 7.641417 10.040507 9.645604 14.019823 10.659515 43 H 6.483960 8.708264 8.626721 13.635188 9.850062 44 H 3.354154 5.081500 4.947933 9.821601 6.066603 45 H 2.562932 3.917188 3.497389 8.054370 4.422374 46 H 2.755915 4.794827 4.180318 8.563283 5.076325 47 H 2.696837 4.495084 4.398513 9.429345 5.584008 48 H 3.437352 5.711765 5.402545 10.237526 6.526014 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043964 9.095295 9.064670 7.974363 6.757415 27 C 8.753684 9.675555 9.449550 8.246423 7.150955 28 C 10.135469 11.061959 10.819604 9.598925 8.523094 29 C 10.860848 11.886309 11.773412 10.611653 9.455977 30 C 10.304098 11.426245 11.474101 10.408350 9.168046 31 C 8.939525 10.082256 10.184401 9.166585 7.897631 32 H 7.961479 8.409842 8.122412 7.342331 6.833098 33 H 9.074337 10.042600 10.102608 9.204924 8.143792 34 H 5.179013 6.061205 5.892637 4.777468 3.602371 35 H 6.795758 8.068049 8.396395 7.547403 6.171043 36 H 2.926242 4.245355 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346636 9.153973 8.794091 7.535925 6.541466 42 H 11.940587 12.956666 12.818202 11.637422 10.501610 43 H 11.006182 12.180322 12.314510 11.298498 10.026358 44 H 7.009789 8.170410 8.493601 7.737360 6.503357 45 H 5.354438 6.448460 6.740289 6.029099 4.845214 46 H 6.433709 7.419196 7.289170 6.131987 4.900352 47 H 6.785129 7.937605 8.078421 7.110105 5.798149 48 H 7.830424 8.931627 8.923130 7.811589 6.529201 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559443 5.489706 6.288496 7.070856 7.125281 33 H 3.023697 3.474755 3.842860 3.850844 3.438847 34 H 3.200933 3.614590 5.000958 5.882759 5.640112 35 H 2.739616 4.020367 4.968544 5.018160 4.061890 36 H 7.288550 8.333952 9.611405 10.006643 9.159530 37 H 8.325726 9.173658 10.536547 11.145103 10.464818 38 H 10.067699 10.692644 12.078841 12.871376 12.364733 39 H 8.216032 8.306862 9.612564 10.720291 10.656655 40 H 5.950281 6.228705 7.581914 8.567291 8.372390 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970376 4.894578 4.944693 4.015159 45 H 3.456324 4.470862 5.686728 6.108038 5.410793 46 H 3.350511 3.703028 4.814139 5.530170 5.300876 47 H 4.011211 4.738134 5.668120 6.001979 5.446022 48 H 2.670073 3.182463 3.949125 4.294577 3.925162 31 32 33 34 35 31 C 0.000000 32 H 6.418138 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862894 4.853664 0.000000 35 H 2.791643 7.124066 4.752213 3.541858 0.000000 36 H 7.798259 8.806768 8.537897 5.323973 5.198299 37 H 9.082741 8.425475 9.242964 5.705993 6.799969 38 H 11.007762 9.174148 10.884068 7.083634 8.937508 39 H 9.486320 7.381498 9.486387 5.055326 8.092464 40 H 7.157387 6.448829 7.553662 2.814729 5.629191 41 H 3.371398 5.128019 4.042805 3.179068 4.515193 42 H 3.388392 7.834721 4.611978 6.934997 6.025913 43 H 2.133653 7.924400 3.976078 6.558098 4.528851 44 H 2.785126 5.162858 2.717437 3.615223 2.595563 45 H 4.093638 4.587901 3.808330 2.507211 3.089920 46 H 4.294066 7.284422 6.152578 2.665233 3.062199 47 H 4.448211 8.523816 6.768000 3.942085 2.518462 48 H 3.120812 7.771657 5.644191 3.757198 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310840 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288176 4.957762 4.297554 0.000000 40 H 4.745743 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879619 10.194089 7.491510 5.571840 42 H 11.068994 12.228244 13.945831 11.707602 9.593818 43 H 9.642440 11.080573 13.085177 11.601554 9.275537 44 H 5.970015 7.005016 8.972197 8.267533 6.075658 45 H 4.825204 5.458119 7.269051 6.604390 4.537497 46 H 5.807197 6.869178 8.447675 6.360200 4.012892 47 H 5.387711 6.975040 8.873101 7.526420 5.129174 48 H 6.709995 8.108906 9.924237 8.078580 5.685017 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941261 4.488313 0.000000 45 H 4.550860 7.162900 6.057598 1.779488 0.000000 46 H 3.532104 6.495038 6.137280 4.755936 4.368281 47 H 4.903769 6.924688 6.030564 4.929581 4.843700 48 H 3.521076 5.198994 4.637163 4.447564 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240386636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000028 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000004277 -0.000002104 2 9 -0.000001192 -0.000001908 -0.000000569 3 9 0.000001975 0.000004364 0.000001528 4 8 0.000000762 0.000001346 0.000000408 5 7 -0.000002895 0.000001099 0.000001354 6 7 -0.000002997 0.000002106 0.000002117 7 7 -0.000004172 0.000003223 0.000002794 8 7 0.000000784 -0.000001432 -0.000000954 9 7 0.000001260 0.000001586 0.000000421 10 6 -0.000003841 0.000003244 0.000002735 11 6 -0.000003418 0.000001873 0.000001840 12 6 -0.000002125 -0.000000436 0.000000419 13 6 -0.000000001 -0.000000019 -0.000000032 14 6 0.000000871 -0.000001584 -0.000001027 15 6 0.000002898 -0.000001216 -0.000001504 16 6 0.000000578 -0.000002215 -0.000001336 17 6 0.000000080 -0.000003896 -0.000001939 18 6 0.000000414 -0.000002288 -0.000001088 19 6 0.000001339 0.000000866 0.000000348 20 6 0.000000633 -0.000001435 -0.000000916 21 6 -0.000000169 -0.000002168 -0.000001113 22 6 -0.000000179 -0.000001346 -0.000000625 23 6 0.000000866 0.000000194 -0.000000289 24 6 0.000001711 0.000000955 -0.000000275 25 6 0.000001412 0.000000199 -0.000000378 26 6 0.000000234 0.000000641 0.000000231 27 6 0.000000986 0.000002274 0.000000820 28 6 0.000001198 0.000002791 0.000001032 29 6 0.000000551 0.000001839 0.000000718 30 6 -0.000000283 0.000000232 0.000000190 31 6 -0.000000383 -0.000000349 -0.000000002 32 1 -0.000004127 0.000004276 0.000003345 33 1 -0.000003533 0.000001289 0.000001726 34 1 0.000000689 0.000000846 0.000000223 35 1 0.000000340 -0.000002524 -0.000001312 36 1 -0.000000228 -0.000004884 -0.000002317 37 1 -0.000000857 -0.000003442 -0.000001414 38 1 -0.000000542 -0.000002057 -0.000000781 39 1 0.000002421 0.000002163 0.000000355 40 1 0.000002095 0.000000773 -0.000000239 41 1 0.000001514 0.000003057 0.000001022 42 1 0.000000699 0.000002335 0.000000906 43 1 -0.000000767 -0.000000596 -0.000000070 44 1 -0.000002641 -0.000001294 0.000000198 45 1 -0.000002185 -0.000000868 0.000000238 46 1 0.000003478 -0.000000218 -0.000001156 47 1 0.000003549 -0.000002311 -0.000002201 48 1 0.000003135 -0.000000809 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004884 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000075 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 38 DE= 2.27D-12 DEPred=-3.44D-11 R=-6.62D-02 Trust test=-6.62D-02 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00116 0.00264 0.00336 0.00477 0.00693 Eigenvalues --- 0.01005 0.01040 0.01273 0.01385 0.01643 Eigenvalues --- 0.01663 0.01818 0.01903 0.02100 0.02113 Eigenvalues --- 0.02153 0.02162 0.02190 0.02196 0.02201 Eigenvalues --- 0.02211 0.02216 0.02224 0.02232 0.02240 Eigenvalues --- 0.02255 0.02267 0.02272 0.02301 0.02426 Eigenvalues --- 0.02471 0.02538 0.02805 0.03526 0.04599 Eigenvalues --- 0.04915 0.05194 0.05307 0.05471 0.05580 Eigenvalues --- 0.05680 0.05920 0.06495 0.06759 0.07300 Eigenvalues --- 0.07812 0.08220 0.08584 0.09522 0.12781 Eigenvalues --- 0.15392 0.15562 0.15949 0.15958 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16024 0.16032 0.16171 0.16787 0.17839 Eigenvalues --- 0.18981 0.19469 0.21403 0.22014 0.22293 Eigenvalues --- 0.22939 0.23129 0.23496 0.23679 0.24165 Eigenvalues --- 0.24578 0.24727 0.24904 0.24982 0.24986 Eigenvalues --- 0.25152 0.25494 0.25962 0.26819 0.27500 Eigenvalues --- 0.28739 0.29075 0.29566 0.30701 0.32123 Eigenvalues --- 0.33168 0.33448 0.34431 0.34570 0.34578 Eigenvalues --- 0.34637 0.34744 0.35007 0.35372 0.35478 Eigenvalues --- 0.35488 0.35542 0.35561 0.35589 0.35661 Eigenvalues --- 0.35711 0.35927 0.36173 0.36353 0.36549 Eigenvalues --- 0.38912 0.39062 0.40328 0.42506 0.42685 Eigenvalues --- 0.43043 0.43641 0.45803 0.45996 0.46643 Eigenvalues --- 0.46935 0.47097 0.47269 0.47704 0.47863 Eigenvalues --- 0.48123 0.49040 0.49750 0.50739 0.52777 Eigenvalues --- 0.53189 0.53741 0.54210 0.56346 0.60075 Eigenvalues --- 0.64799 0.67865 1.29642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.21685866D-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: 0.50434 0.49566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 0.00000 2.94858 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 -0.00000 0.00000 -0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 -0.00000 0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93629 0.00000 -0.00000 0.00000 0.00000 1.93629 A28 1.92846 -0.00000 -0.00000 0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 -0.00000 0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 -0.00000 0.00000 1.89767 A38 1.89485 -0.00000 0.00000 -0.00000 0.00000 1.89485 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 0.00000 2.13176 A41 2.16387 -0.00000 -0.00000 0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 -0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 0.00000 2.11179 A49 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A50 2.08094 0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.944063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964102 7.929971 6.648892 2 9 0 -2.037577 10.789919 2.893211 3 9 0 2.327151 9.578281 -0.075637 4 8 0 1.106927 8.410613 4.411580 5 7 0 1.141243 11.148689 5.065993 6 7 0 2.166181 10.869346 5.895514 7 7 0 2.746606 12.498000 4.439402 8 7 0 -0.478317 7.356331 6.487915 9 7 0 3.707258 4.246988 12.059627 10 6 0 3.101844 11.703136 5.483611 11 6 0 1.507997 12.114923 4.201996 12 6 0 -0.087023 10.386193 5.128825 13 6 0 -0.047947 9.169282 4.169092 14 6 0 -1.327984 8.296890 4.356261 15 6 0 -1.292856 7.067510 3.438576 16 6 0 -1.457404 7.851005 5.789338 17 6 0 -2.195838 7.247694 8.025660 18 6 0 -0.874411 7.014079 7.765976 19 6 0 2.936622 4.718653 11.336182 20 6 0 0.109131 6.433434 8.698341 21 6 0 -0.140595 6.390750 10.075615 22 6 0 0.781082 5.827112 10.943559 23 6 0 1.976451 5.303291 10.438308 24 6 0 2.241946 5.350169 9.065996 25 6 0 1.311239 5.912858 8.205214 26 6 0 0.046136 9.669475 2.732557 27 6 0 1.161520 9.374760 1.949905 28 6 0 1.245205 9.874593 0.659133 29 6 0 0.256642 10.669346 0.100953 30 6 0 -0.860707 10.970346 0.873263 31 6 0 -0.943757 10.468646 2.161014 32 1 0 4.072691 11.744306 5.955833 33 1 0 0.845875 12.498912 3.437764 34 1 0 1.017194 8.018954 5.297474 35 1 0 -2.197833 8.911682 4.109458 36 1 0 -2.752746 7.038273 8.926585 37 1 0 -1.053499 6.817942 10.477063 38 1 0 0.588023 5.797026 12.009904 39 1 0 3.171644 4.944581 8.683162 40 1 0 1.506343 5.947781 7.139661 41 1 0 1.959993 8.766600 2.354919 42 1 0 0.366807 11.039869 -0.911009 43 1 0 -1.666944 11.587360 0.494294 44 1 0 -0.928755 11.038040 4.887272 45 1 0 -0.183403 10.043602 6.160897 46 1 0 -0.398640 6.477196 3.647670 47 1 0 -2.175059 6.444792 3.602912 48 1 0 -1.273715 7.373806 2.390231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810706 0.000000 3 F 8.713987 5.415992 0.000000 4 O 4.670103 4.225452 4.794529 0.000000 5 N 5.451567 3.867117 5.505353 2.815403 0.000000 6 N 5.960480 5.166402 6.111252 3.060955 1.347826 7 N 7.639432 5.310051 5.393170 4.404095 2.188708 8 N 2.556190 5.209868 7.475823 2.817033 4.361974 9 N 9.345987 12.642637 13.326366 9.087911 10.155237 10 C 7.238119 5.827331 6.001700 3.996205 2.079849 11 C 6.595513 4.004953 5.040210 3.731849 1.347073 12 C 4.076912 2.994265 5.793737 2.417204 1.447061 13 C 4.023588 2.865827 4.881198 1.402894 2.477228 14 C 2.840364 2.976447 5.885890 2.438193 3.838432 15 C 3.720622 3.835149 5.635434 2.917126 5.022883 16 C 1.736436 4.166698 7.190568 2.964317 4.260390 17 C 1.717912 6.238144 9.566613 5.032118 5.925665 18 C 2.540383 6.273258 8.849634 4.138596 5.333645 19 C 8.191569 11.527649 12.418416 8.057820 9.158822 20 C 3.985552 7.568808 9.580833 4.825055 6.040930 21 C 4.699344 8.633549 10.922364 6.141454 7.026906 22 C 6.073927 9.868252 11.742414 7.031885 7.936919 23 C 6.757824 10.155983 11.355244 6.836152 7.982983 24 C 6.292910 9.274076 10.072420 5.684908 7.129826 25 C 4.976890 7.950954 9.112623 4.546667 6.107171 26 C 5.236897 2.371300 3.619019 2.351410 2.971912 27 C 6.417838 3.623081 2.345834 2.644315 3.585699 28 C 7.574763 4.074994 1.341005 4.030287 4.588522 29 C 7.794413 3.615893 2.347043 4.940280 5.065956 30 C 6.857554 2.344731 3.605647 4.789937 4.649579 31 C 5.537844 1.354906 4.061305 3.675030 3.639860 32 H 8.034049 6.901151 6.642079 4.721651 3.120891 33 H 6.760362 3.395804 4.802942 4.210778 2.135760 34 H 4.205350 4.773924 5.746112 0.972757 3.140735 35 H 2.828365 2.243371 6.199585 3.356156 4.131415 36 H 2.455134 7.140583 10.644106 6.096365 6.852944 37 H 4.420622 8.617414 11.419621 6.632807 7.269934 38 H 6.775507 10.720860 12.782126 8.051995 8.784319 39 H 7.120266 9.737941 9.944893 5.875615 7.463069 40 H 4.914754 7.351055 8.118792 3.696958 5.610958 41 H 6.586719 4.512665 2.588674 2.254840 3.700624 42 H 8.827147 4.507285 2.583996 5.982534 6.027946 43 H 7.275863 2.555011 4.507107 5.755971 5.383194 44 H 4.111695 2.295067 6.112470 3.357627 2.080643 45 H 3.526735 3.830499 6.738973 2.718770 2.043214 46 H 4.207076 4.674923 5.559647 2.566786 5.119153 47 H 3.479417 4.404851 6.604572 3.910221 5.938444 48 H 4.615509 3.536425 4.889422 3.290634 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436844 6.405723 0.000000 9 N 9.177518 11.272528 7.630926 0.000000 10 C 1.319218 1.359549 5.720218 9.960154 0.000000 11 C 2.202878 1.318052 5.640485 11.335057 2.086254 12 C 2.428617 3.600623 3.343696 10.006120 3.468298 13 C 3.282243 4.354648 2.974719 10.029511 4.250831 14 C 4.603914 5.853078 2.480027 10.054711 5.700597 15 C 5.696968 6.841720 3.169442 10.357558 6.707056 16 C 4.717206 6.410194 1.300509 8.887024 5.976549 17 C 6.056493 8.053242 2.307886 7.753946 7.374173 18 C 5.254228 7.365544 1.381110 6.861773 6.557976 19 C 8.247756 10.398072 6.490365 1.157463 9.113885 20 C 5.636010 7.865989 2.466336 5.387514 6.860072 21 C 6.546166 8.797802 3.730683 4.830941 7.734427 22 C 7.268108 9.521979 4.876204 3.507835 8.350128 23 C 7.187068 9.399140 5.083941 2.596179 8.171508 24 C 6.365455 8.529451 4.251002 3.510837 7.343916 25 C 5.534656 7.720473 2.869711 4.834515 6.643848 26 C 3.992315 4.266897 4.441667 11.393043 4.587094 27 C 4.337160 4.297059 5.230359 11.618146 4.655456 28 C 5.409012 4.840135 6.579275 12.950016 5.483272 29 C 6.104365 5.325978 7.232532 14.005832 6.175509 30 C 5.864746 5.297525 6.688172 13.827675 6.123242 31 C 4.876347 4.788330 5.350253 12.582667 5.378708 32 H 2.098565 2.150842 6.344219 9.674690 1.080385 33 H 3.230979 2.148501 6.123973 12.272664 3.147721 34 H 3.130904 4.877397 2.023060 8.197005 4.237171 35 H 5.105591 6.117026 3.321583 10.946902 6.145494 36 H 6.932558 8.954680 3.349821 7.703173 8.239614 37 H 6.911643 9.119057 4.066201 5.637298 8.128134 38 H 8.099678 10.338038 5.836169 3.483493 9.153903 39 H 6.624559 8.674346 4.894677 3.489132 7.477972 40 H 5.119091 7.192706 2.519456 5.651796 6.197761 41 H 4.123089 4.345937 5.001587 10.847174 4.440246 42 H 7.042412 6.034607 8.308235 15.017964 6.986524 43 H 6.661949 5.989371 7.432223 14.714620 6.902755 44 H 3.259392 3.979993 4.039794 10.911173 4.128402 45 H 2.504562 4.191964 2.723112 9.139639 3.742409 46 H 5.560764 6.838822 2.974260 9.622539 6.552444 47 H 6.609015 7.846262 3.468873 10.533187 7.683289 48 H 6.028158 6.827843 4.174204 11.317434 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549907 1.560319 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430862 2.956586 2.519846 1.506410 2.483349 17 C 7.213094 4.763290 4.814463 3.913881 4.678587 18 C 6.663064 4.352665 4.273817 3.671169 4.347912 19 C 10.375085 8.932789 8.948907 8.928042 9.261630 20 C 7.379245 5.329561 5.293735 4.938767 5.480214 21 C 8.365609 6.359022 6.528081 6.144450 6.770229 22 C 9.247359 7.439755 7.599395 7.344417 7.884452 23 C 9.247127 7.634424 7.638530 7.541367 7.924461 24 C 8.364154 6.803452 6.618830 6.603724 6.863814 25 C 7.384448 5.606250 5.361154 5.240567 5.552961 26 C 3.205700 2.504700 1.524033 2.531524 3.010247 27 C 3.563770 3.561936 2.535709 3.626291 3.682867 28 C 4.200002 4.691984 3.806509 4.772756 4.695399 29 C 4.524836 5.047553 4.346576 5.123206 5.149165 30 C 4.242791 4.364588 3.842772 4.415540 4.690385 31 C 3.589837 3.090096 2.554055 3.111794 3.649899 32 H 3.129051 4.453273 5.177148 6.603832 7.549709 33 H 1.081621 2.862441 3.524230 4.819366 5.837320 34 H 4.268246 2.617549 1.931586 2.542241 3.114013 35 H 4.899234 2.769262 2.166084 1.093398 2.161027 36 H 8.139290 5.721680 5.872893 4.949942 5.678942 37 H 8.602077 6.501549 6.806646 6.302923 7.046976 38 H 10.085911 8.298517 8.558908 8.276391 8.866763 39 H 8.617562 7.270720 6.970702 7.085668 7.207237 40 H 6.831070 5.126576 4.649534 4.615088 4.773608 41 H 3.850619 3.808926 2.735909 3.877731 3.826520 42 H 5.347979 6.092032 5.429414 6.175790 6.119886 43 H 4.909748 5.041610 4.687471 5.084966 5.407197 44 H 2.750825 1.091680 2.187205 2.820507 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183185 46 H 5.977166 4.191800 2.764451 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171483 1.092275 48 H 5.787798 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724373 1.399727 26 C 3.861525 6.237661 5.764880 10.338661 6.787231 27 C 4.890996 7.260238 6.598826 10.626971 7.436418 28 C 6.141498 8.544418 7.948743 11.976810 8.818225 29 C 6.575617 8.973480 8.566962 12.993206 9.585395 30 C 5.852703 8.172973 7.947435 12.766207 9.097032 31 C 4.503400 6.807078 6.584408 11.502324 7.754234 32 H 6.765166 7.987376 7.079935 8.921805 7.171926 33 H 5.695440 7.607634 7.195567 11.282227 8.062660 34 H 2.528591 4.285022 3.268248 7.144381 3.860615 35 H 2.120205 4.255056 4.326946 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738430 2.724066 4.589790 2.159493 38 H 6.862801 5.072329 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636228 2.672975 3.405275 40 H 3.772191 4.022550 2.682769 4.600787 2.148847 41 H 4.930736 7.192726 6.354897 9.899634 7.007735 42 H 7.641417 10.040507 9.645603 14.019822 10.659514 43 H 6.483961 8.708266 8.626723 13.635193 9.850065 44 H 3.354160 5.081506 4.947944 9.821621 6.066618 45 H 2.562931 3.917185 3.497395 8.054391 4.422387 46 H 2.755916 4.794829 4.180317 8.563274 5.076320 47 H 2.696836 4.495084 4.398508 9.429332 5.583999 48 H 3.437352 5.711766 5.402543 10.237520 6.526010 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043967 9.095299 9.064672 7.974361 6.757413 27 C 8.753684 9.675555 9.449548 8.246418 7.150949 28 C 10.135469 11.061958 10.819601 9.598919 8.523088 29 C 10.860850 11.886311 11.773411 10.611649 9.455972 30 C 10.304103 11.426250 11.474103 10.408348 9.168044 31 C 8.939531 10.082262 10.184404 9.166585 7.897630 32 H 7.961466 8.409833 8.122406 7.342325 6.833090 33 H 9.074350 10.042613 10.102612 9.204919 8.143786 34 H 5.179011 6.061205 5.892637 4.777467 3.602368 35 H 6.795760 8.068051 8.396396 7.547402 6.171041 36 H 2.926241 4.245354 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346633 9.153970 8.794086 7.535918 6.541458 42 H 11.940589 12.956668 12.818201 11.637417 10.501605 43 H 11.006190 12.180330 12.314514 11.298498 10.026357 44 H 7.009808 8.170430 8.493619 7.737374 6.503369 45 H 5.354454 6.448479 6.740308 6.029115 4.845228 46 H 6.433704 7.419189 7.289162 6.131978 4.900345 47 H 6.785120 7.937594 8.078409 7.110093 5.798139 48 H 7.830421 8.931622 8.923124 7.811582 6.529195 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559459 5.489729 6.288524 7.070884 7.125303 33 H 3.023676 3.474720 3.842825 3.850820 3.438837 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018162 4.061891 36 H 7.288549 8.333949 9.611403 10.006643 9.159531 37 H 8.325732 9.173660 10.536550 11.145108 10.464826 38 H 10.067704 10.692645 12.078842 12.871380 12.364741 39 H 8.216028 8.306855 9.612555 10.720284 10.656651 40 H 5.950275 6.228696 7.581905 8.567283 8.372384 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894575 4.944690 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350507 3.703023 4.814133 5.530164 5.300871 47 H 4.011210 4.738133 5.668119 6.001979 5.446021 48 H 2.670072 3.182463 3.949125 4.294575 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862895 4.853648 0.000000 35 H 2.791644 7.124067 4.752215 3.541856 0.000000 36 H 7.798259 8.806742 8.537904 5.323967 5.198298 37 H 9.082750 8.425462 9.242985 5.705992 6.799973 38 H 11.007770 9.174139 10.884087 7.083634 8.937512 39 H 9.486318 7.381495 9.486375 5.055325 8.092462 40 H 7.157383 6.448822 7.553647 2.814725 5.629188 41 H 3.371398 5.128041 4.042767 3.179068 4.515194 42 H 3.388392 7.834751 4.611956 6.934997 6.025914 43 H 2.133653 7.924421 3.976079 6.558098 4.528852 44 H 2.785124 5.162857 2.717449 3.615227 2.595564 45 H 4.093637 4.587896 3.808335 2.507216 3.089914 46 H 4.294062 7.284427 6.152555 2.665231 3.062199 47 H 4.448210 8.523818 6.767990 3.942081 2.518463 48 H 3.120808 7.771670 5.644174 3.757198 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712566 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269451 8.879618 10.194087 7.491501 5.571831 42 H 11.068994 12.228250 13.945835 11.707594 9.593810 43 H 9.642442 11.080583 13.085186 11.601551 9.275532 44 H 5.970019 7.005037 8.972220 8.267545 6.075664 45 H 4.825200 5.458135 7.269070 6.604405 4.537507 46 H 5.807200 6.869174 8.447668 6.360190 4.012884 47 H 5.387712 6.975033 8.873090 7.526407 5.129165 48 H 6.709995 8.108904 9.924233 8.078572 5.685011 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488311 0.000000 45 H 4.550862 7.162899 6.057596 1.779488 0.000000 46 H 3.532099 6.495032 6.137275 4.755937 4.368282 47 H 4.903768 6.924688 6.030563 4.929583 4.843698 48 H 3.521078 5.198992 4.637159 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239897048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000017 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2910 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 -0.000004343 -0.000002140 2 9 -0.000001186 -0.000001893 -0.000000566 3 9 0.000002000 0.000004336 0.000001512 4 8 0.000000761 0.000001263 0.000000385 5 7 -0.000002777 0.000001187 0.000001376 6 7 -0.000003129 0.000001900 0.000001845 7 7 -0.000004081 0.000003305 0.000002815 8 7 0.000000787 -0.000001278 -0.000000788 9 7 0.000001276 0.000001626 0.000000438 10 6 -0.000003785 0.000003307 0.000002724 11 6 -0.000003680 0.000001716 0.000002052 12 6 -0.000001993 -0.000000342 0.000000475 13 6 -0.000000060 -0.000000023 0.000000082 14 6 0.000000959 -0.000001513 -0.000001070 15 6 0.000002877 -0.000001216 -0.000001467 16 6 0.000000670 -0.000002294 -0.000001228 17 6 0.000000018 -0.000003996 -0.000001920 18 6 0.000000482 -0.000002223 -0.000001375 19 6 0.000001026 0.000001019 0.000000040 20 6 0.000000567 -0.000001430 -0.000000835 21 6 -0.000000157 -0.000002228 -0.000001007 22 6 0.000000095 -0.000001485 -0.000000698 23 6 0.000000920 0.000000175 -0.000000176 24 6 0.000001697 0.000000960 -0.000000003 25 6 0.000001570 0.000000139 -0.000000403 26 6 0.000000223 0.000000674 0.000000243 27 6 0.000001076 0.000002233 0.000000754 28 6 0.000001093 0.000002848 0.000001031 29 6 0.000000562 0.000001823 0.000000724 30 6 -0.000000218 0.000000230 0.000000186 31 6 -0.000000429 -0.000000297 -0.000000079 32 1 -0.000004094 0.000004247 0.000003327 33 1 -0.000003522 0.000001348 0.000001739 34 1 0.000000685 0.000000875 0.000000195 35 1 0.000000314 -0.000002524 -0.000001325 36 1 -0.000000242 -0.000004924 -0.000002308 37 1 -0.000000879 -0.000003451 -0.000001430 38 1 -0.000000561 -0.000002055 -0.000000853 39 1 0.000002375 0.000002223 0.000000358 40 1 0.000002083 0.000000795 -0.000000236 41 1 0.000001504 0.000003036 0.000001027 42 1 0.000000699 0.000002330 0.000000936 43 1 -0.000000756 -0.000000592 -0.000000046 44 1 -0.000002650 -0.000001322 0.000000185 45 1 -0.000002235 -0.000000833 0.000000223 46 1 0.000003495 -0.000000220 -0.000001153 47 1 0.000003541 -0.000002311 -0.000002205 48 1 0.000003138 -0.000000807 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000035 Search for a local minimum. Step number 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 39 DE= 1.50D-11 DEPred=-1.94D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00125 0.00277 0.00331 0.00397 0.00690 Eigenvalues --- 0.01004 0.01059 0.01264 0.01398 0.01639 Eigenvalues --- 0.01650 0.01814 0.01906 0.02100 0.02102 Eigenvalues --- 0.02152 0.02161 0.02191 0.02196 0.02205 Eigenvalues --- 0.02211 0.02219 0.02221 0.02230 0.02238 Eigenvalues --- 0.02252 0.02263 0.02271 0.02291 0.02442 Eigenvalues --- 0.02475 0.02540 0.02814 0.03543 0.04590 Eigenvalues --- 0.04870 0.05035 0.05253 0.05467 0.05571 Eigenvalues --- 0.05676 0.05954 0.06505 0.06965 0.07102 Eigenvalues --- 0.07672 0.08179 0.08613 0.09492 0.12706 Eigenvalues --- 0.15228 0.15444 0.15915 0.15961 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16024 0.16032 0.16182 0.16838 0.17359 Eigenvalues --- 0.18916 0.19677 0.21629 0.22016 0.22076 Eigenvalues --- 0.22725 0.22955 0.23405 0.23650 0.24137 Eigenvalues --- 0.24524 0.24660 0.24880 0.24986 0.24999 Eigenvalues --- 0.25132 0.25563 0.25968 0.26758 0.27011 Eigenvalues --- 0.28822 0.29106 0.29585 0.30644 0.31939 Eigenvalues --- 0.33243 0.33527 0.34120 0.34538 0.34580 Eigenvalues --- 0.34638 0.34729 0.35021 0.35379 0.35486 Eigenvalues --- 0.35490 0.35542 0.35551 0.35586 0.35688 Eigenvalues --- 0.35733 0.35916 0.36156 0.36376 0.36729 Eigenvalues --- 0.38873 0.39141 0.40201 0.42516 0.42603 Eigenvalues --- 0.42913 0.43737 0.45801 0.45884 0.46636 Eigenvalues --- 0.46934 0.47124 0.47315 0.47741 0.48025 Eigenvalues --- 0.48169 0.49273 0.49622 0.50764 0.52549 Eigenvalues --- 0.52926 0.53789 0.54255 0.56682 0.60032 Eigenvalues --- 0.64797 0.68318 1.29657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.39861179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68345 0.31655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.495192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964103 7.929967 6.648890 2 9 0 -2.037575 10.789920 2.893213 3 9 0 2.327151 9.578283 -0.075638 4 8 0 1.106927 8.410610 4.411578 5 7 0 1.141245 11.148688 5.065992 6 7 0 2.166187 10.869342 5.895507 7 7 0 2.746602 12.498004 4.439401 8 7 0 -0.478317 7.356331 6.487915 9 7 0 3.707257 4.246991 12.059631 10 6 0 3.101847 11.703135 5.483604 11 6 0 1.507993 12.114926 4.201999 12 6 0 -0.087021 10.386191 5.128827 13 6 0 -0.047946 9.169280 4.169092 14 6 0 -1.327984 8.296889 4.356261 15 6 0 -1.292857 7.067509 3.438575 16 6 0 -1.457404 7.851003 5.789338 17 6 0 -2.195839 7.247689 8.025658 18 6 0 -0.874411 7.014078 7.765975 19 6 0 2.936621 4.718656 11.336184 20 6 0 0.109131 6.433434 8.698341 21 6 0 -0.140595 6.390752 10.075616 22 6 0 0.781082 5.827116 10.943561 23 6 0 1.976450 5.303293 10.438310 24 6 0 2.241945 5.350168 9.065998 25 6 0 1.311238 5.912856 8.205215 26 6 0 0.046137 9.669475 2.732557 27 6 0 1.161520 9.374761 1.949905 28 6 0 1.245205 9.874594 0.659134 29 6 0 0.256642 10.669349 0.100954 30 6 0 -0.860706 10.970349 0.873265 31 6 0 -0.943756 10.468647 2.161016 32 1 0 4.072696 11.744304 5.955822 33 1 0 0.845867 12.498918 3.437771 34 1 0 1.017195 8.018952 5.297472 35 1 0 -2.197832 8.911682 4.109458 36 1 0 -2.752747 7.038268 8.926583 37 1 0 -1.053499 6.817946 10.477062 38 1 0 0.588023 5.797032 12.009905 39 1 0 3.171643 4.944579 8.683164 40 1 0 1.506341 5.947777 7.139662 41 1 0 1.959994 8.766600 2.354918 42 1 0 0.366807 11.039873 -0.911007 43 1 0 -1.666943 11.587363 0.494297 44 1 0 -0.928753 11.038038 4.887275 45 1 0 -0.183399 10.043599 6.160898 46 1 0 -0.398641 6.477195 3.647668 47 1 0 -2.175060 6.444792 3.602910 48 1 0 -1.273715 7.373806 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810707 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670104 4.225452 4.794529 0.000000 5 N 5.451570 3.867115 5.505352 2.815404 0.000000 6 N 5.960485 5.166400 6.111244 3.060953 1.347826 7 N 7.639434 5.310047 5.393170 4.404099 2.188708 8 N 2.556190 5.209867 7.475824 2.817034 4.361974 9 N 9.345987 12.642635 13.326369 9.087912 10.155236 10 C 7.238124 5.827328 6.001693 3.996206 2.079849 11 C 6.595514 4.004949 5.040214 3.731854 1.347073 12 C 4.076914 2.994266 5.793737 2.417205 1.447061 13 C 4.023589 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438193 3.838432 15 C 3.720621 3.835149 5.635435 2.917125 5.022883 16 C 1.736436 4.166698 7.190569 2.964317 4.260391 17 C 1.717912 6.238144 9.566613 5.032120 5.925668 18 C 2.540383 6.273257 8.849635 4.138597 5.333646 19 C 8.191569 11.527647 12.418418 8.057821 9.158821 20 C 3.985552 7.568807 9.580835 4.825056 6.040931 21 C 4.699343 8.633546 10.922365 6.141454 7.026905 22 C 6.073927 9.868250 11.742415 7.031886 7.936918 23 C 6.757824 10.155982 11.355246 6.836153 7.982982 24 C 6.292909 9.274075 10.072424 5.684910 7.129826 25 C 4.976890 7.950954 9.112626 4.546669 6.107172 26 C 5.236898 2.371300 3.619019 2.351410 2.971910 27 C 6.417839 3.623081 2.345834 2.644315 3.585697 28 C 7.574763 4.074994 1.341005 4.030287 4.588520 29 C 7.794414 3.615893 2.347043 4.940280 5.065954 30 C 6.857554 2.344731 3.605647 4.789937 4.649577 31 C 5.537844 1.354906 4.061305 3.675030 3.639858 32 H 8.034056 6.901147 6.642069 4.721650 3.120891 33 H 6.760361 3.395800 4.802952 4.210785 2.135760 34 H 4.205352 4.773924 5.746112 0.972757 3.140736 35 H 2.828366 2.243371 6.199585 3.356156 4.131414 36 H 2.455134 7.140583 10.644107 6.096366 6.852948 37 H 4.420622 8.617410 11.419620 6.632806 7.269932 38 H 6.775507 10.720857 12.782127 8.051995 8.784316 39 H 7.120266 9.737942 9.944898 5.875617 7.463071 40 H 4.914754 7.351056 8.118796 3.696961 5.610961 41 H 6.586720 4.512665 2.588674 2.254840 3.700623 42 H 8.827147 4.507285 2.583996 5.982534 6.027944 43 H 7.275863 2.555011 4.507107 5.755971 5.383191 44 H 4.111696 2.295067 6.112471 3.357627 2.080643 45 H 3.526739 3.830500 6.738973 2.718770 2.043214 46 H 4.207074 4.674923 5.559648 2.566786 5.119153 47 H 3.479415 4.404851 6.604572 3.910221 5.938444 48 H 4.615508 3.536426 4.889422 3.290633 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436845 6.405725 0.000000 9 N 9.177519 11.272531 7.630926 0.000000 10 C 1.319218 1.359549 5.720220 9.960157 0.000000 11 C 2.202878 1.318052 5.640485 11.335058 2.086254 12 C 2.428617 3.600622 3.343694 10.006117 3.468298 13 C 3.282240 4.354649 2.974718 10.029511 4.250831 14 C 4.603913 5.853078 2.480027 10.054711 5.700597 15 C 5.696966 6.841721 3.169443 10.357561 6.707055 16 C 4.717208 6.410196 1.300509 8.887024 5.976551 17 C 6.056499 8.053246 2.307887 7.753945 7.374179 18 C 5.254231 7.365547 1.381110 6.861773 6.557980 19 C 8.247756 10.398076 6.490365 1.157463 9.113888 20 C 5.636013 7.865992 2.466336 5.387514 6.860076 21 C 6.546168 8.797803 3.730682 4.830941 7.734430 22 C 7.268109 9.521980 4.876203 3.507835 8.350131 23 C 7.187069 9.399144 5.083941 2.596179 8.171512 24 C 6.365456 8.529457 4.251002 3.510837 7.343921 25 C 5.534658 7.720479 2.869711 4.834514 6.643853 26 C 3.992310 4.266896 4.441667 11.393043 4.587090 27 C 4.337153 4.297059 5.230360 11.618148 4.655451 28 C 5.409005 4.840133 6.579276 12.950018 5.483265 29 C 6.104359 5.325974 7.232533 14.005833 6.175502 30 C 5.864741 5.297521 6.688172 13.827675 6.123236 31 C 4.876343 4.788326 5.350253 12.582667 5.378704 32 H 2.098565 2.150842 6.344221 9.674695 1.080385 33 H 3.230979 2.148501 6.123973 12.272665 3.147721 34 H 3.130902 4.877401 2.023061 8.197006 4.237172 35 H 5.105591 6.117025 3.321583 10.946902 6.145493 36 H 6.932565 8.954684 3.349821 7.703172 8.239621 37 H 6.911645 9.119056 4.066201 5.637298 8.128136 38 H 8.099679 10.338038 5.836169 3.483493 9.153905 39 H 6.624560 8.674354 4.894677 3.489131 7.477977 40 H 5.119094 7.192713 2.519457 5.651796 6.197767 41 H 4.123082 4.345940 5.001588 10.847177 4.440241 42 H 7.042406 6.034603 8.308235 15.017966 6.986516 43 H 6.661944 5.989365 7.432222 14.714619 6.902749 44 H 3.259393 3.979991 4.039791 10.911168 4.128402 45 H 2.504563 4.191964 2.723110 9.139634 3.742410 46 H 5.560762 6.838825 2.974261 9.622542 6.552444 47 H 6.609014 7.846263 3.468875 10.533191 7.683289 48 H 6.028155 6.827843 4.174205 11.317436 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549907 1.560319 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430862 2.956586 2.519846 1.506410 2.483349 17 C 7.213095 4.763291 4.814464 3.913881 4.678587 18 C 6.663065 4.352664 4.273817 3.671169 4.347913 19 C 10.375086 8.932786 8.948906 8.928042 9.261633 20 C 7.379246 5.329559 5.293735 4.938767 5.480216 21 C 8.365607 6.359019 6.528080 6.144450 6.770230 22 C 9.247358 7.439752 7.599394 7.344417 7.884454 23 C 9.247128 7.634421 7.638530 7.541367 7.924463 24 C 8.364158 6.803450 6.618830 6.603725 6.863817 25 C 7.384452 5.606248 5.361154 5.240568 5.552963 26 C 3.205700 2.504700 1.524033 2.531524 3.010247 27 C 3.563773 3.561936 2.535709 3.626291 3.682868 28 C 4.200004 4.691984 3.806509 4.772757 4.695400 29 C 4.524836 5.047553 4.346576 5.123206 5.149166 30 C 4.242789 4.364588 3.842772 4.415540 4.690386 31 C 3.589835 3.090096 2.554055 3.111795 3.649900 32 H 3.129051 4.453273 5.177146 6.603832 7.549708 33 H 1.081621 2.862440 3.524233 4.819367 5.837323 34 H 4.268250 2.617548 1.931586 2.542241 3.114014 35 H 4.899232 2.769262 2.166085 1.093398 2.161027 36 H 8.139291 5.721682 5.872894 4.949942 5.678941 37 H 8.602073 6.501544 6.806644 6.302922 7.046977 38 H 10.085908 8.298513 8.558906 8.276390 8.866765 39 H 8.617567 7.270719 6.970704 7.085670 7.207240 40 H 6.831076 5.126576 4.649536 4.615089 4.773610 41 H 3.850623 3.808926 2.735909 3.877731 3.826520 42 H 5.347978 6.092032 5.429414 6.175791 6.119887 43 H 4.909745 5.041610 4.687472 5.084966 5.407198 44 H 2.750823 1.091679 2.187204 2.820506 4.242216 45 H 3.314889 1.091709 2.179466 2.760033 4.183186 46 H 5.977169 4.191800 2.764451 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171483 1.092275 48 H 5.787799 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724373 1.399728 26 C 3.861526 6.237661 5.764880 10.338661 6.787231 27 C 4.890996 7.260239 6.598827 10.626973 7.436419 28 C 6.141499 8.544419 7.948744 11.976811 8.818226 29 C 6.575617 8.973481 8.566962 12.993208 9.585395 30 C 5.852703 8.172973 7.947435 12.766207 9.097032 31 C 4.503400 6.807078 6.584408 11.502324 7.754234 32 H 6.765169 7.987383 7.079941 8.921810 7.171931 33 H 5.695440 7.607634 7.195567 11.282228 8.062659 34 H 2.528592 4.285024 3.268249 7.144382 3.860616 35 H 2.120205 4.255056 4.326946 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738431 2.724066 4.589790 2.159493 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636228 2.672975 3.405275 40 H 3.772192 4.022550 2.682769 4.600787 2.148847 41 H 4.930736 7.192728 6.354898 9.899637 7.007737 42 H 7.641417 10.040508 9.645604 14.019823 10.659515 43 H 6.483961 8.708266 8.626723 13.635192 9.850064 44 H 3.354158 5.081505 4.947941 9.821616 6.066614 45 H 2.562932 3.917187 3.497394 8.054386 4.422384 46 H 2.755916 4.794828 4.180317 8.563277 5.076322 47 H 2.696836 4.495083 4.398509 9.429335 5.584002 48 H 3.437352 5.711765 5.402544 10.237522 6.526011 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043967 9.095298 9.064672 7.974363 6.757415 27 C 8.753684 9.675555 9.449549 8.246421 7.150952 28 C 10.135469 11.061959 10.819603 9.598922 8.523091 29 C 10.860850 11.886311 11.773412 10.611651 9.455974 30 C 10.304102 11.426249 11.474103 10.408350 9.168046 31 C 8.939529 10.082260 10.184404 9.166586 7.897631 32 H 7.961471 8.409838 8.122411 7.342331 6.833096 33 H 9.074347 10.042610 10.102612 9.204923 8.143789 34 H 5.179012 6.061205 5.892638 4.777469 3.602370 35 H 6.795760 8.068050 8.396396 7.547403 6.171042 36 H 2.926242 4.245354 5.259350 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346634 9.153971 8.794088 7.535921 6.541461 42 H 11.940589 12.956668 12.818202 11.637419 10.501607 43 H 11.006188 12.180328 12.314513 11.298498 10.026358 44 H 7.009802 8.170425 8.493615 7.737371 6.503366 45 H 5.354450 6.448474 6.740304 6.029112 4.845225 46 H 6.433706 7.419191 7.289164 6.131980 4.900347 47 H 6.785122 7.937597 8.078412 7.110096 5.798142 48 H 7.830422 8.931624 8.923126 7.811584 6.529197 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489722 6.288516 7.070875 7.125296 33 H 3.023681 3.474729 3.842834 3.850826 3.438838 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018161 4.061891 36 H 7.288550 8.333950 9.611404 10.006643 9.159531 37 H 8.325730 9.173659 10.536549 11.145107 10.464824 38 H 10.067703 10.692645 12.078842 12.871379 12.364739 39 H 8.216030 8.306858 9.612559 10.720287 10.656653 40 H 5.950278 6.228700 7.581908 8.567286 8.372387 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944691 4.015157 45 H 3.456324 4.470863 5.686729 6.108037 5.410792 46 H 3.350508 3.703025 4.814135 5.530166 5.300872 47 H 4.011210 4.738134 5.668119 6.001979 5.446022 48 H 2.670073 3.182464 3.949126 4.294576 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862896 4.853652 0.000000 35 H 2.791644 7.124067 4.752214 3.541856 0.000000 36 H 7.798260 8.806751 8.537903 5.323970 5.198298 37 H 9.082747 8.425466 9.242979 5.705992 6.799972 38 H 11.007768 9.174144 10.884082 7.083634 8.937511 39 H 9.486319 7.381501 9.486381 5.055326 8.092463 40 H 7.157385 6.448828 7.553653 2.814728 5.629189 41 H 3.371398 5.128035 4.042777 3.179068 4.515194 42 H 3.388392 7.834742 4.611961 6.934997 6.025914 43 H 2.133653 7.924414 3.976077 6.558098 4.528852 44 H 2.785125 5.162857 2.717446 3.615226 2.595563 45 H 4.093637 4.587897 3.808333 2.507215 3.089916 46 H 4.294063 7.284426 6.152561 2.665232 3.062199 47 H 4.448211 8.523818 6.767992 3.942082 2.518463 48 H 3.120809 7.771666 5.644178 3.757198 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269452 8.879618 10.194088 7.491505 5.571834 42 H 11.068995 12.228248 13.945834 11.707597 9.593813 43 H 9.642442 11.080580 13.085184 11.601553 9.275534 44 H 5.970019 7.005031 8.972213 8.267543 6.075664 45 H 4.825202 5.458130 7.269065 6.604403 4.537506 46 H 5.807199 6.869176 8.447670 6.360193 4.012887 47 H 5.387711 6.975035 8.873093 7.526410 5.129167 48 H 6.709995 8.108904 9.924235 8.078575 5.685013 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941259 4.488311 0.000000 45 H 4.550862 7.162899 6.057596 1.779488 0.000000 46 H 3.532101 6.495034 6.137276 4.755936 4.368282 47 H 4.903769 6.924688 6.030563 4.929582 4.843699 48 H 3.521078 5.198993 4.637160 4.447564 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239443423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000005 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000004340 -0.000002131 2 9 -0.000001182 -0.000001892 -0.000000564 3 9 0.000001954 0.000004350 0.000001551 4 8 0.000000760 0.000001289 0.000000408 5 7 -0.000002784 0.000001183 0.000001288 6 7 -0.000003249 0.000002080 0.000001971 7 7 -0.000004115 0.000003190 0.000002690 8 7 0.000000754 -0.000001349 -0.000000728 9 7 0.000001266 0.000001631 0.000000414 10 6 -0.000003692 0.000003302 0.000002793 11 6 -0.000003649 0.000001706 0.000002085 12 6 -0.000001932 -0.000000315 0.000000444 13 6 -0.000000045 -0.000000031 0.000000080 14 6 0.000000929 -0.000001553 -0.000001107 15 6 0.000002892 -0.000001214 -0.000001456 16 6 0.000000763 -0.000002290 -0.000001205 17 6 0.000000088 -0.000003959 -0.000001890 18 6 0.000000537 -0.000002221 -0.000001465 19 6 0.000001099 0.000000974 0.000000130 20 6 0.000000551 -0.000001426 -0.000000862 21 6 -0.000000140 -0.000002233 -0.000001057 22 6 0.000000025 -0.000001466 -0.000000713 23 6 0.000000921 0.000000171 -0.000000210 24 6 0.000001695 0.000000981 -0.000000033 25 6 0.000001504 0.000000183 -0.000000381 26 6 0.000000182 0.000000637 0.000000268 27 6 0.000001111 0.000002222 0.000000729 28 6 0.000001122 0.000002855 0.000000966 29 6 0.000000554 0.000001820 0.000000763 30 6 -0.000000200 0.000000208 0.000000174 31 6 -0.000000495 -0.000000263 -0.000000109 32 1 -0.000004080 0.000004267 0.000003346 33 1 -0.000003500 0.000001318 0.000001729 34 1 0.000000670 0.000000863 0.000000213 35 1 0.000000301 -0.000002497 -0.000001336 36 1 -0.000000258 -0.000004913 -0.000002313 37 1 -0.000000884 -0.000003465 -0.000001422 38 1 -0.000000563 -0.000002070 -0.000000836 39 1 0.000002387 0.000002226 0.000000360 40 1 0.000002092 0.000000802 -0.000000229 41 1 0.000001516 0.000003037 0.000001044 42 1 0.000000699 0.000002320 0.000000946 43 1 -0.000000749 -0.000000604 -0.000000044 44 1 -0.000002670 -0.000001307 0.000000169 45 1 -0.000002228 -0.000000883 0.000000241 46 1 0.000003493 -0.000000219 -0.000001153 47 1 0.000003537 -0.000002312 -0.000002197 48 1 0.000003139 -0.000000794 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000050 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 40 DE= -1.82D-11 DEPred=-2.50D-12 R= 7.29D+00 Trust test= 7.29D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00177 0.00293 0.00404 0.00690 Eigenvalues --- 0.01011 0.01074 0.01264 0.01389 0.01638 Eigenvalues --- 0.01650 0.01813 0.01904 0.02100 0.02107 Eigenvalues --- 0.02153 0.02161 0.02191 0.02194 0.02204 Eigenvalues --- 0.02211 0.02217 0.02224 0.02229 0.02237 Eigenvalues --- 0.02253 0.02265 0.02273 0.02293 0.02444 Eigenvalues --- 0.02470 0.02532 0.02818 0.03536 0.04580 Eigenvalues --- 0.04908 0.05063 0.05307 0.05513 0.05574 Eigenvalues --- 0.05677 0.05960 0.06500 0.06902 0.07486 Eigenvalues --- 0.07716 0.08212 0.08617 0.09528 0.12793 Eigenvalues --- 0.15422 0.15576 0.15942 0.15961 0.15995 Eigenvalues --- 0.15999 0.16002 0.16002 0.16005 0.16007 Eigenvalues --- 0.16031 0.16034 0.16179 0.16801 0.17492 Eigenvalues --- 0.18956 0.19915 0.21729 0.22016 0.22188 Eigenvalues --- 0.22772 0.22957 0.23406 0.23633 0.24153 Eigenvalues --- 0.24597 0.24720 0.24879 0.24979 0.24988 Eigenvalues --- 0.25127 0.25676 0.25972 0.26925 0.27257 Eigenvalues --- 0.28825 0.29101 0.29619 0.30651 0.32476 Eigenvalues --- 0.33296 0.33659 0.34420 0.34578 0.34646 Eigenvalues --- 0.34649 0.34767 0.35016 0.35383 0.35489 Eigenvalues --- 0.35492 0.35544 0.35557 0.35600 0.35700 Eigenvalues --- 0.35740 0.35926 0.36262 0.36474 0.36778 Eigenvalues --- 0.38934 0.39180 0.40236 0.42520 0.42616 Eigenvalues --- 0.43033 0.43928 0.45804 0.45993 0.46655 Eigenvalues --- 0.46921 0.47083 0.47345 0.47743 0.48002 Eigenvalues --- 0.48184 0.49340 0.49978 0.50758 0.52858 Eigenvalues --- 0.53067 0.53715 0.54295 0.56475 0.60085 Eigenvalues --- 0.64807 0.68569 1.29676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.94536364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55259202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00001 0.00001 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85598 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91583 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13176 0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 -0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 -0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00001 -0.00001 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16887 0.00000 0.00000 0.00001 0.00001 1.16888 D6 -0.95554 -0.00000 0.00000 0.00001 0.00001 -0.95554 D7 -3.05164 0.00000 0.00000 0.00001 0.00001 -3.05163 D8 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00001 -0.00001 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01013 D11 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13685 D12 -3.07273 0.00000 0.00000 0.00001 0.00001 -3.07273 D13 0.07424 -0.00000 0.00000 0.00001 0.00001 0.07424 D14 -1.58702 -0.00000 0.00000 -0.00005 -0.00005 -1.58708 D15 2.55855 -0.00000 0.00000 -0.00006 -0.00006 2.55850 D16 0.50386 -0.00000 0.00000 -0.00006 -0.00006 0.50380 D17 1.46811 -0.00000 0.00000 -0.00006 -0.00006 1.46805 D18 -0.66950 -0.00000 0.00000 -0.00006 -0.00006 -0.66957 D19 -2.72419 -0.00000 0.00000 -0.00006 -0.00006 -2.72426 D20 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13691 D24 0.00720 -0.00000 0.00000 0.00000 0.00000 0.00720 D25 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00576 D27 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D28 0.01187 -0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D30 0.92124 -0.00000 0.00000 -0.00003 -0.00003 0.92121 D31 3.05094 -0.00000 0.00000 -0.00002 -0.00002 3.05092 D32 -1.11660 -0.00000 0.00000 -0.00003 -0.00003 -1.11663 D33 3.04599 -0.00000 0.00000 -0.00002 -0.00002 3.04597 D34 -1.10749 -0.00000 0.00000 -0.00002 -0.00002 -1.10751 D35 1.00815 -0.00000 0.00000 -0.00002 -0.00002 1.00813 D36 -1.13201 -0.00000 0.00000 -0.00002 -0.00002 -1.13202 D37 0.99770 -0.00000 0.00000 -0.00002 -0.00002 0.99769 D38 3.11334 -0.00000 0.00000 -0.00002 -0.00002 3.11333 D39 -0.99680 0.00000 0.00000 -0.00002 -0.00002 -0.99681 D40 1.12615 -0.00000 0.00000 -0.00001 -0.00001 1.12614 D41 -3.09266 0.00000 0.00000 -0.00002 -0.00002 -3.09268 D42 -3.11764 -0.00000 0.00000 -0.00001 -0.00001 -3.11766 D43 -0.99469 -0.00000 0.00000 -0.00001 -0.00001 -0.99471 D44 1.06968 -0.00000 0.00000 -0.00001 -0.00001 1.06966 D45 1.06250 -0.00000 0.00000 -0.00001 -0.00001 1.06248 D46 -3.09774 -0.00000 0.00000 -0.00001 -0.00001 -3.09775 D47 -1.03337 0.00000 0.00000 -0.00001 -0.00001 -1.03338 D48 -0.03124 -0.00000 0.00000 0.00000 0.00000 -0.03123 D49 -3.13566 -0.00000 0.00000 0.00000 0.00000 -3.13566 D50 2.03890 -0.00000 0.00000 0.00000 0.00000 2.03890 D51 -1.06552 -0.00000 0.00000 0.00000 0.00000 -1.06552 D52 -2.13077 0.00000 0.00000 0.00000 0.00000 -2.13077 D53 1.04799 0.00000 0.00000 0.00000 0.00000 1.04799 D54 1.01045 0.00000 0.00000 -0.00001 -0.00001 1.01044 D55 3.10587 0.00000 0.00000 -0.00001 -0.00001 3.10586 D56 -1.08147 0.00000 0.00000 -0.00001 -0.00001 -1.08149 D57 -1.12265 -0.00000 0.00000 -0.00001 -0.00001 -1.12266 D58 0.97277 -0.00000 0.00000 -0.00001 -0.00001 0.97276 D59 3.06860 -0.00000 0.00000 -0.00001 -0.00001 3.06859 D60 3.09211 -0.00000 0.00000 -0.00001 -0.00001 3.09210 D61 -1.09566 -0.00000 0.00000 -0.00001 -0.00001 -1.09567 D62 1.00018 -0.00000 0.00000 -0.00001 -0.00001 1.00017 D63 2.35386 0.00000 0.00000 0.00003 0.00003 2.35390 D64 -0.80891 0.00000 0.00000 0.00002 0.00002 -0.80889 D65 -1.79154 0.00000 0.00000 0.00003 0.00003 -1.79151 D66 1.32887 -0.00000 0.00000 0.00002 0.00002 1.32890 D67 0.29054 0.00000 0.00000 0.00003 0.00003 0.29057 D68 -2.87223 -0.00000 0.00000 0.00002 0.00002 -2.87221 D69 -0.01240 -0.00000 0.00000 0.00000 0.00000 -0.01240 D70 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D71 3.10226 -0.00000 0.00000 0.00000 0.00000 3.10226 D72 -0.02374 0.00000 0.00000 0.00000 0.00000 -0.02374 D73 2.85326 0.00000 0.00000 0.00003 0.00003 2.85329 D74 -0.29070 0.00000 0.00000 0.00002 0.00002 -0.29068 D75 -0.30466 0.00000 0.00000 0.00003 0.00003 -0.30463 D76 2.83456 0.00000 0.00000 0.00002 0.00002 2.83459 D77 3.12640 -0.00000 0.00000 -0.00000 -0.00000 3.12640 D78 -0.03582 0.00000 0.00000 0.00000 0.00000 -0.03582 D79 -0.01284 -0.00000 0.00000 0.00000 0.00000 -0.01284 D80 3.10813 0.00000 0.00000 0.00000 0.00000 3.10813 D81 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D82 0.00499 0.00000 0.00000 -0.00000 -0.00000 0.00499 D83 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D84 -3.13893 0.00000 0.00000 -0.00000 -0.00000 -3.13893 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11416 -0.00000 0.00000 -0.00000 -0.00000 -3.11417 D88 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D89 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D90 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D91 0.00863 -0.00000 0.00000 -0.00000 -0.00000 0.00863 D92 -3.12941 -0.00000 0.00000 -0.00000 -0.00000 -3.12941 D93 3.13953 -0.00000 0.00000 0.00000 0.00000 3.13953 D94 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13863 -0.00000 0.00000 0.00000 0.00000 3.13863 D97 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00034 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00384 -0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10694 -0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.428137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929935 6.648885 2 9 0 -2.037582 10.789932 2.893207 3 9 0 2.327134 9.578257 -0.075644 4 8 0 1.106915 8.410622 4.411583 5 7 0 1.141256 11.148679 5.066000 6 7 0 2.166153 10.869352 5.895577 7 7 0 2.746675 12.497924 4.439413 8 7 0 -0.478318 7.356353 6.487919 9 7 0 3.707286 4.247031 12.059622 10 6 0 3.101853 11.703098 5.483671 11 6 0 1.508067 12.114865 4.201975 12 6 0 -0.087027 10.386209 5.128819 13 6 0 -0.047958 9.169291 4.169091 14 6 0 -1.327999 8.296906 4.356266 15 6 0 -1.292886 7.067531 3.438573 16 6 0 -1.457411 7.851012 5.789341 17 6 0 -2.195848 7.247658 8.025649 18 6 0 -0.874413 7.014077 7.765973 19 6 0 2.936644 4.718688 11.336177 20 6 0 0.109135 6.433441 8.698337 21 6 0 -0.140611 6.390710 10.075607 22 6 0 0.781071 5.827081 10.943550 23 6 0 1.976467 5.303317 10.438304 24 6 0 2.241982 5.350241 9.065998 25 6 0 1.311269 5.912921 8.205216 26 6 0 0.046125 9.669476 2.732554 27 6 0 1.161505 9.374752 1.949901 28 6 0 1.245191 9.874579 0.659127 29 6 0 0.256632 10.669337 0.100946 30 6 0 -0.860713 10.970347 0.873257 31 6 0 -0.943764 10.468651 2.161010 32 1 0 4.072682 11.744268 5.955931 33 1 0 0.845984 12.498833 3.437698 34 1 0 1.017179 8.018965 5.297478 35 1 0 -2.197846 8.911705 4.109473 36 1 0 -2.752757 7.038216 8.926569 37 1 0 -1.053538 6.817857 10.477052 38 1 0 0.587995 5.796958 12.009891 39 1 0 3.171701 4.944697 8.683166 40 1 0 1.506388 5.947878 7.139667 41 1 0 1.959976 8.766588 2.354916 42 1 0 0.366797 11.039856 -0.911016 43 1 0 -1.666947 11.587364 0.494287 44 1 0 -0.928746 11.038068 4.887256 45 1 0 -0.183422 10.043620 6.160890 46 1 0 -0.398667 6.477216 3.647648 47 1 0 -2.175086 6.444812 3.602919 48 1 0 -1.273763 7.373834 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810735 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670106 4.225451 4.794529 0.000000 5 N 5.451600 3.867136 5.505365 2.815387 0.000000 6 N 5.960481 5.166422 6.111327 3.060976 1.347826 7 N 7.639467 5.310094 5.393163 4.404047 2.188708 8 N 2.556191 5.209868 7.475813 2.817023 4.361951 9 N 9.345988 12.642635 13.326345 9.087900 10.155196 10 C 7.238128 5.827364 6.001760 3.996193 2.079849 11 C 6.595563 4.004990 5.040166 3.731793 1.347073 12 C 4.076952 2.994264 5.793738 2.417203 1.447062 13 C 4.023602 2.865826 4.881197 1.402894 2.477227 14 C 2.840362 2.976445 5.885888 2.438195 3.838431 15 C 3.720600 3.835135 5.635424 2.917137 5.022882 16 C 1.736437 4.166706 7.190563 2.964312 4.260388 17 C 1.717912 6.238166 9.566609 5.032117 5.925686 18 C 2.540384 6.273268 8.849626 4.138591 5.333640 19 C 8.191570 11.527648 12.418397 8.057809 9.158784 20 C 3.985553 7.568814 9.580821 4.825047 6.040912 21 C 4.699343 8.633569 10.922368 6.141460 7.026920 22 C 6.073927 9.868268 11.742414 7.031889 7.936922 23 C 6.757825 10.155984 11.355227 6.836141 7.982949 24 C 6.292912 9.274063 10.072387 5.684882 7.129759 25 C 4.976892 7.950942 9.112591 4.546639 6.107106 26 C 5.236910 2.371300 3.619019 2.351410 2.971923 27 C 6.417844 3.623081 2.345834 2.644315 3.585708 28 C 7.574769 4.074995 1.341005 4.030287 4.588536 29 C 7.794425 3.615893 2.347044 4.940279 5.065974 30 C 6.857572 2.344732 3.605648 4.789937 4.649600 31 C 5.537863 1.354906 4.061305 3.675030 3.639879 32 H 8.034045 6.901185 6.642171 4.721650 3.120891 33 H 6.760431 3.395846 4.802826 4.210702 2.135759 34 H 4.205349 4.773923 5.746113 0.972758 3.140715 35 H 2.828367 2.243373 6.199592 3.356158 4.131416 36 H 2.455133 7.140609 10.644103 6.096365 6.852973 37 H 4.420622 8.617448 11.419639 6.632826 7.269981 38 H 6.775506 10.720884 12.782135 8.052006 8.784340 39 H 7.120269 9.737917 9.944845 5.875577 7.462975 40 H 4.914758 7.351029 8.118743 3.696908 5.610860 41 H 6.586719 4.512665 2.588674 2.254840 3.700627 42 H 8.827158 4.507285 2.583996 5.982534 6.027965 43 H 7.275886 2.555012 4.507107 5.755972 5.383216 44 H 4.111760 2.295065 6.112461 3.357626 2.080647 45 H 3.526766 3.830488 6.738977 2.718774 2.043211 46 H 4.207060 4.674906 5.559618 2.566794 5.119146 47 H 3.479378 4.404845 6.604566 3.910227 5.938443 48 H 4.615484 3.536400 4.889424 3.290657 5.219341 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436807 6.405678 0.000000 9 N 9.177455 11.272427 7.630926 0.000000 10 C 1.319218 1.359550 5.720170 9.960052 0.000000 11 C 2.202878 1.318052 5.640453 11.334990 2.086253 12 C 2.428614 3.600624 3.343694 10.006115 3.468296 13 C 3.282262 4.354634 2.974714 10.029506 4.250836 14 C 4.603917 5.853070 2.480029 10.054714 5.700595 15 C 5.696987 6.841703 3.169457 10.357579 6.707060 16 C 4.717189 6.410182 1.300509 8.887024 5.976529 17 C 6.056478 8.053255 2.307886 7.753946 7.374160 18 C 5.254195 7.365519 1.381110 6.861773 6.557936 19 C 8.247694 10.397979 6.490366 1.157463 9.113787 20 C 5.635964 7.865940 2.466336 5.387515 6.860010 21 C 6.546147 8.797793 3.730685 4.830941 7.734399 22 C 7.268080 9.521951 4.876206 3.507835 8.350083 23 C 7.187008 9.399058 5.083942 2.596179 8.171419 24 C 6.365367 8.529325 4.251000 3.510837 7.343789 25 C 5.534570 7.720359 2.869708 4.834514 6.643731 26 C 3.992359 4.266902 4.441661 11.393034 4.587128 27 C 4.337223 4.297049 5.230351 11.618132 4.655500 28 C 5.409080 4.840139 6.579268 12.950000 5.483329 29 C 6.104426 5.326006 7.232527 14.005819 6.175571 30 C 5.864794 5.297566 6.688169 13.827666 6.123298 31 C 4.876385 4.788362 5.350251 12.582661 5.378751 32 H 2.098565 2.150842 6.344164 9.674561 1.080385 33 H 3.230978 2.148501 6.123947 12.272606 3.147720 34 H 3.130905 4.877346 2.023047 8.196997 4.237142 35 H 5.105588 6.117034 3.321581 10.946900 6.145495 36 H 6.932546 8.954704 3.349820 7.703175 8.239608 37 H 6.911652 9.119094 4.066206 5.637297 8.128143 38 H 8.099666 10.338036 5.836172 3.483493 9.153880 39 H 6.624448 8.674176 4.894674 3.489132 7.477810 40 H 5.118980 7.192551 2.519452 5.651795 6.197612 41 H 4.123154 4.345905 5.001576 10.847157 4.440280 42 H 7.042476 6.034639 8.308229 15.017949 6.986591 43 H 6.661991 5.989424 7.432222 14.714614 6.902812 44 H 3.259382 3.980007 4.039807 10.911178 4.128402 45 H 2.504541 4.191964 2.723108 9.139644 3.742396 46 H 5.560786 6.838786 2.974284 9.622571 6.552440 47 H 6.609023 7.846249 3.468884 10.533203 7.683287 48 H 6.028193 6.827837 4.174218 11.317460 6.888971 11 12 13 14 15 11 C 0.000000 12 C 2.528165 0.000000 13 C 3.331471 1.550320 0.000000 14 C 4.758559 2.549909 1.560319 0.000000 15 C 5.822689 3.914671 2.549686 1.534522 0.000000 16 C 5.430859 2.956596 2.519847 1.506410 2.483349 17 C 7.213125 4.763323 4.814473 3.913880 4.678574 18 C 6.663058 4.352681 4.273820 3.671170 4.347916 19 C 10.375024 8.932786 8.948902 8.928045 9.261649 20 C 7.379219 5.329569 5.293735 4.938769 5.480224 21 C 8.365623 6.359055 6.528095 6.144455 6.770232 22 C 9.247356 7.439781 7.599405 7.344421 7.884460 23 C 9.247075 7.634423 7.638526 7.541369 7.924478 24 C 8.364059 6.803428 6.618811 6.603724 6.863839 25 C 7.384361 5.606225 5.361134 5.240566 5.552985 26 C 3.205682 2.504700 1.524033 2.531523 3.010238 27 C 3.563728 3.561937 2.535709 3.626289 3.682859 28 C 4.199970 4.691984 3.806509 4.772755 4.695388 29 C 4.524829 5.047551 4.346575 5.123205 5.149152 30 C 4.242806 4.364586 3.842771 4.415539 4.690371 31 C 3.589851 3.090095 2.554055 3.111794 3.649886 32 H 3.129050 4.453271 5.177159 6.603831 7.549721 33 H 1.081621 2.862443 3.524190 4.819353 5.837278 34 H 4.268196 2.617549 1.931586 2.542241 3.114026 35 H 4.899243 2.769256 2.166085 1.093398 2.161027 36 H 8.139335 5.721719 5.872905 4.949940 5.678924 37 H 8.602134 6.501605 6.806674 6.302931 7.046972 38 H 10.085933 8.298555 8.558925 8.276397 8.866767 39 H 8.617428 7.270677 6.970672 7.085666 7.207269 40 H 6.830942 5.126525 4.649496 4.615084 4.773642 41 H 3.850559 3.808928 2.735909 3.877729 3.826515 42 H 5.347973 6.092030 5.429413 6.175789 6.119873 43 H 4.909778 5.041608 4.687471 5.084966 5.407183 44 H 2.750847 1.091679 2.187207 2.820518 4.242222 45 H 3.314897 1.091709 2.179464 2.760024 4.183184 46 H 5.977123 4.191803 2.764448 2.162653 1.091702 47 H 6.787782 4.714124 3.502572 2.171483 1.092275 48 H 5.787777 4.240591 2.809023 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431131 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230058 0.000000 21 C 4.715773 3.026662 2.502291 3.722123 1.400382 22 C 5.972686 4.403888 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265626 1.438718 2.791342 24 C 5.538578 4.937292 3.764350 2.456650 2.420234 25 C 4.154304 3.756812 2.486501 3.724373 1.399727 26 C 3.861526 6.237668 5.764880 10.338653 6.787228 27 C 4.890992 7.260239 6.598821 10.626958 7.436410 28 C 6.141496 8.544420 7.948739 11.976795 8.818217 29 C 6.575617 8.973487 8.566961 12.993194 9.585390 30 C 5.852706 8.172986 7.947439 12.766199 9.097032 31 C 4.503404 6.807092 6.584413 11.502319 7.754235 32 H 6.765140 7.987346 7.079881 8.921681 7.171846 33 H 5.695445 7.607685 7.195574 11.282175 8.062645 34 H 2.528584 4.285018 3.268240 7.144373 3.860606 35 H 2.120205 4.255055 4.326945 9.806611 5.702773 36 H 3.490094 1.079662 2.208108 6.599676 2.933985 37 H 4.817173 2.738426 2.724066 4.589789 2.159493 38 H 6.862803 5.072326 4.650898 2.670714 3.405995 39 H 6.184624 5.877630 4.636229 2.672975 3.405275 40 H 3.772189 4.022555 2.682770 4.600787 2.148847 41 H 4.930729 7.192721 6.354888 9.899618 7.007723 42 H 7.641417 10.040514 9.645602 14.019808 10.659509 43 H 6.483967 8.708284 8.626731 13.635188 9.850068 44 H 3.354187 5.081562 4.947976 9.821629 6.066641 45 H 2.562933 3.917217 3.497412 8.054397 4.422400 46 H 2.755921 4.794823 4.180329 8.563305 5.076341 47 H 2.696830 4.495056 4.398503 9.429346 5.584002 48 H 3.437351 5.711752 5.402548 10.237544 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043980 9.095307 9.064665 7.974340 6.757391 27 C 8.753691 9.675558 9.449536 8.246390 7.150921 28 C 10.135476 11.061962 10.819588 9.598890 8.523060 29 C 10.860861 11.886317 11.773400 10.611623 9.455948 30 C 10.304118 11.426261 11.474098 10.408328 9.168025 31 C 8.939547 10.082274 10.184401 9.166567 7.897612 32 H 7.961416 8.409765 8.122292 7.342176 6.832956 33 H 9.074380 10.042624 10.102570 9.204832 8.143707 34 H 5.179016 6.061208 5.892628 4.777444 3.602340 35 H 6.795762 8.068052 8.396395 7.547399 6.171037 36 H 2.926237 4.245352 5.259352 5.274099 4.278195 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146862 1.083831 41 H 8.346636 9.153970 8.794071 7.535886 6.541426 42 H 11.940599 12.956674 12.818190 11.637390 10.501580 43 H 11.006208 12.180343 12.314511 11.298480 10.026341 44 H 7.009856 8.170469 8.493631 7.737362 6.503358 45 H 5.354493 6.448511 6.740316 6.029100 4.845209 46 H 6.433718 7.419208 7.289190 6.132015 4.900381 47 H 6.785109 7.937589 8.078421 7.110120 5.798165 48 H 7.830427 8.931634 8.923146 7.811611 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823011 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381878 2.720313 2.392716 1.384523 32 H 5.559503 5.489793 6.288606 7.070966 7.125371 33 H 3.023617 3.474619 3.842725 3.850754 3.438814 34 H 3.200933 3.614590 5.000959 5.882758 5.640112 35 H 2.739622 4.020373 4.968553 5.018169 4.061899 36 H 7.288559 8.333951 9.611406 10.006651 9.159547 37 H 8.325758 9.173681 10.536572 11.145134 10.464856 38 H 10.067721 10.692657 12.078855 12.871396 12.364761 39 H 8.215994 8.306813 9.612512 10.720244 10.656617 40 H 5.950236 6.228650 7.581860 8.567243 8.372350 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732427 3.970368 4.894567 4.944679 4.015147 45 H 3.456323 4.470866 5.686731 6.108035 5.410786 46 H 3.350487 3.702999 4.814105 5.530135 5.300845 47 H 4.011206 4.738128 5.668114 6.001973 5.446016 48 H 2.670068 3.182466 3.949123 4.294562 3.925139 31 32 33 34 35 31 C 0.000000 32 H 6.418205 0.000000 33 H 2.992452 4.162024 0.000000 34 H 4.436631 4.862873 4.853587 0.000000 35 H 2.791650 7.124067 4.752228 3.541854 0.000000 36 H 7.798277 8.806715 8.537972 5.323964 5.198297 37 H 9.082780 8.425449 9.243061 5.706007 6.799978 38 H 11.007790 9.174092 10.884124 7.083643 8.937514 39 H 9.486287 7.381310 9.486246 5.055292 8.092456 40 H 7.157350 6.448661 7.553524 2.814674 5.629182 41 H 3.371398 5.128100 4.042653 3.179068 4.515198 42 H 3.388391 7.834841 4.611893 6.934997 6.025922 43 H 2.133654 7.924488 3.976088 6.558098 4.528861 44 H 2.785117 5.162854 2.717484 3.615231 2.595570 45 H 4.093630 4.587879 3.808349 2.507221 3.089894 46 H 4.294040 7.284433 6.152488 2.665248 3.062199 47 H 4.448206 8.523820 6.767964 3.942086 2.518467 48 H 3.120790 7.771704 5.644123 3.757220 2.484909 36 37 38 39 40 36 H 0.000000 37 H 2.310823 0.000000 38 H 4.712560 2.467075 0.000000 39 H 6.288185 4.957762 4.297555 0.000000 40 H 4.745754 4.295140 4.958357 2.482343 0.000000 41 H 8.269446 8.879635 10.194095 7.491454 5.571778 42 H 11.069003 12.228276 13.945851 11.707553 9.593769 43 H 9.642464 11.080617 13.085209 11.601521 9.275502 44 H 5.970082 7.005110 8.972272 8.267513 6.075629 45 H 4.825237 5.458196 7.269115 6.604373 4.537463 46 H 5.807191 6.869181 8.447683 6.360234 4.012933 47 H 5.387678 6.975008 8.873077 7.526446 5.129209 48 H 6.709977 8.108903 9.924241 8.078608 5.685046 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531947 0.000000 44 H 4.462856 5.941246 4.488301 0.000000 45 H 4.550869 7.162897 6.057589 1.779488 0.000000 46 H 3.532079 6.495002 6.137250 4.755942 4.368290 47 H 4.903763 6.924682 6.030559 4.929593 4.843693 48 H 3.521090 5.198979 4.637135 4.447560 4.747049 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243668347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000008 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 112. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2834 2383. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000004458 -0.000002196 2 9 -0.000001285 -0.000001829 -0.000000571 3 9 0.000002126 0.000004348 0.000001366 4 8 0.000000699 0.000000973 0.000000407 5 7 -0.000003442 0.000001360 0.000001562 6 7 -0.000002176 0.000001421 0.000001202 7 7 -0.000003726 0.000002729 0.000003004 8 7 0.000000637 -0.000001339 -0.000000968 9 7 0.000001146 0.000001716 0.000000345 10 6 -0.000003798 0.000004003 0.000003250 11 6 -0.000004396 0.000001676 0.000002103 12 6 -0.000001904 -0.000000730 0.000000367 13 6 -0.000000471 0.000000278 0.000000228 14 6 0.000001668 -0.000001280 -0.000000889 15 6 0.000002689 -0.000001167 -0.000001333 16 6 0.000000076 -0.000002272 -0.000001373 17 6 -0.000000196 -0.000003979 -0.000001675 18 6 0.000000383 -0.000002277 -0.000001187 19 6 0.000001240 0.000000842 0.000000175 20 6 0.000000621 -0.000001442 -0.000000681 21 6 -0.000000154 -0.000002245 -0.000001167 22 6 0.000000127 -0.000001447 -0.000000818 23 6 0.000000910 0.000000194 0.000000033 24 6 0.000001430 0.000001080 -0.000000183 25 6 0.000001673 0.000000064 -0.000000392 26 6 0.000000416 0.000000730 -0.000000095 27 6 0.000001087 0.000002119 0.000000904 28 6 0.000000817 0.000002811 0.000001304 29 6 0.000000819 0.000001878 0.000000378 30 6 -0.000000264 0.000000205 0.000000372 31 6 -0.000000245 -0.000000423 -0.000000066 32 1 -0.000004100 0.000004242 0.000003306 33 1 -0.000003507 0.000001501 0.000001615 34 1 0.000000685 0.000001011 0.000000023 35 1 0.000000351 -0.000002542 -0.000001376 36 1 -0.000000168 -0.000004926 -0.000002308 37 1 -0.000000886 -0.000003377 -0.000001415 38 1 -0.000000528 -0.000002042 -0.000000810 39 1 0.000002423 0.000002178 0.000000394 40 1 0.000002062 0.000000797 -0.000000270 41 1 0.000001410 0.000003154 0.000000991 42 1 0.000000700 0.000002336 0.000000931 43 1 -0.000000865 -0.000000554 -0.000000046 44 1 -0.000002656 -0.000001299 0.000000034 45 1 -0.000002285 -0.000000593 0.000000357 46 1 0.000003554 -0.000000185 -0.000001179 47 1 0.000003561 -0.000002331 -0.000002246 48 1 0.000003213 -0.000000908 -0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000132 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 41 DE= 9.55D-11 DEPred=-3.43D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00152 0.00264 0.00338 0.00404 0.00697 Eigenvalues --- 0.00957 0.01007 0.01264 0.01382 0.01640 Eigenvalues --- 0.01654 0.01813 0.01907 0.02100 0.02105 Eigenvalues --- 0.02153 0.02161 0.02191 0.02196 0.02203 Eigenvalues --- 0.02211 0.02218 0.02223 0.02229 0.02238 Eigenvalues --- 0.02253 0.02264 0.02272 0.02293 0.02442 Eigenvalues --- 0.02476 0.02554 0.02816 0.03538 0.04588 Eigenvalues --- 0.04903 0.05054 0.05327 0.05473 0.05563 Eigenvalues --- 0.05677 0.05949 0.06503 0.06916 0.07210 Eigenvalues --- 0.07627 0.08209 0.08629 0.09491 0.12737 Eigenvalues --- 0.15005 0.15429 0.15909 0.15961 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16022 0.16029 0.16166 0.16813 0.17319 Eigenvalues --- 0.18938 0.19665 0.21595 0.22010 0.22174 Eigenvalues --- 0.22768 0.22948 0.23407 0.23626 0.24106 Eigenvalues --- 0.24588 0.24686 0.24890 0.24978 0.24997 Eigenvalues --- 0.25156 0.25486 0.25975 0.26855 0.27409 Eigenvalues --- 0.28700 0.29102 0.29610 0.30624 0.32470 Eigenvalues --- 0.33326 0.33557 0.34433 0.34565 0.34617 Eigenvalues --- 0.34692 0.34801 0.35030 0.35382 0.35488 Eigenvalues --- 0.35497 0.35545 0.35548 0.35587 0.35707 Eigenvalues --- 0.35765 0.35944 0.36348 0.36433 0.36824 Eigenvalues --- 0.38853 0.39140 0.40282 0.42520 0.42617 Eigenvalues --- 0.43054 0.43774 0.45802 0.45963 0.46671 Eigenvalues --- 0.46916 0.47089 0.47319 0.47732 0.48013 Eigenvalues --- 0.48220 0.49243 0.50144 0.50703 0.52540 Eigenvalues --- 0.52957 0.53847 0.54258 0.56701 0.60070 Eigenvalues --- 0.64800 0.68104 1.29679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.86493191D-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: 0.31174 0.68826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 -0.00000 2.63562 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85598 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91583 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 -0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 -0.00000 0.00000 0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 -0.00000 0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 0.00000 2.13175 A41 2.16388 0.00000 -0.00000 0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 -0.00000 0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 -0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 -0.00000 0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 0.00000 2.08770 A55 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.147115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929935 6.648882 2 9 0 -2.037575 10.789931 2.893214 3 9 0 2.327141 9.578270 -0.075642 4 8 0 1.106920 8.410609 4.411577 5 7 0 1.141254 11.148680 5.065996 6 7 0 2.166184 10.869331 5.895525 7 7 0 2.746634 12.497969 4.439406 8 7 0 -0.478318 7.356342 6.487918 9 7 0 3.707272 4.247024 12.059633 10 6 0 3.101858 11.703109 5.483623 11 6 0 1.508023 12.114904 4.201996 12 6 0 -0.087020 10.386195 5.128826 13 6 0 -0.047951 9.169283 4.169092 14 6 0 -1.327992 8.296898 4.356264 15 6 0 -1.292876 7.067522 3.438572 16 6 0 -1.457409 7.851004 5.789338 17 6 0 -2.195848 7.247659 8.025649 18 6 0 -0.874415 7.014072 7.765973 19 6 0 2.936633 4.718682 11.336186 20 6 0 0.109131 6.433436 8.698340 21 6 0 -0.140606 6.390732 10.075611 22 6 0 0.781075 5.827103 10.943557 23 6 0 1.976458 5.303312 10.438310 24 6 0 2.241964 5.350210 9.066002 25 6 0 1.311254 5.912890 8.205218 26 6 0 0.046132 9.669476 2.732556 27 6 0 1.161513 9.374756 1.949903 28 6 0 1.245198 9.874588 0.659131 29 6 0 0.256639 10.669347 0.100952 30 6 0 -0.860707 10.970353 0.873265 31 6 0 -0.943757 10.468653 2.161016 32 1 0 4.072703 11.744272 5.955851 33 1 0 0.845910 12.498894 3.437756 34 1 0 1.017188 8.018954 5.297473 35 1 0 -2.197838 8.911696 4.109467 36 1 0 -2.752758 7.038221 8.926569 37 1 0 -1.053522 6.817902 10.477056 38 1 0 0.588006 5.797001 12.009900 39 1 0 3.171674 4.944645 8.683171 40 1 0 1.506366 5.947828 7.139666 41 1 0 1.959984 8.766591 2.354915 42 1 0 0.366804 11.039870 -0.911009 43 1 0 -1.666941 11.587371 0.494297 44 1 0 -0.928745 11.038049 4.887270 45 1 0 -0.183405 10.043604 6.160897 46 1 0 -0.398659 6.477205 3.647655 47 1 0 -2.175079 6.444806 3.602912 48 1 0 -1.273743 7.373823 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810727 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670108 4.225452 4.794529 0.000000 5 N 5.451596 3.867122 5.505357 2.815400 0.000000 6 N 5.960501 5.166407 6.111267 3.060957 1.347826 7 N 7.639462 5.310062 5.393169 4.404083 2.188708 8 N 2.556190 5.209867 7.475820 2.817029 4.361960 9 N 9.345987 12.642632 13.326359 9.087906 10.155208 10 C 7.238143 5.827339 6.001712 3.996200 2.079849 11 C 6.595547 4.004962 5.040203 3.731837 1.347073 12 C 4.076943 2.994266 5.793738 2.417205 1.447061 13 C 4.023600 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838431 15 C 3.720604 3.835143 5.635430 2.917129 5.022882 16 C 1.736436 4.166704 7.190567 2.964316 4.260392 17 C 1.717912 6.238159 9.566613 5.032122 5.925686 18 C 2.540383 6.273263 8.849632 4.138595 5.333645 19 C 8.191569 11.527644 12.418409 8.057815 9.158796 20 C 3.985552 7.568809 9.580829 4.825052 6.040920 21 C 4.699343 8.633555 10.922367 6.141458 7.026911 22 C 6.073927 9.868256 11.742416 7.031888 7.936916 23 C 6.757824 10.155980 11.355238 6.836147 7.982960 24 C 6.292910 9.274068 10.072407 5.684895 7.129787 25 C 4.976890 7.950948 9.112610 4.546654 6.107136 26 C 5.236908 2.371300 3.619019 2.351410 2.971915 27 C 6.417844 3.623081 2.345834 2.644315 3.585701 28 C 7.574768 4.074994 1.341005 4.030286 4.588527 29 C 7.794423 3.615893 2.347044 4.940280 5.065962 30 C 6.857567 2.344731 3.605647 4.789937 4.649585 31 C 5.537859 1.354906 4.061305 3.675030 3.639866 32 H 8.034069 6.901159 6.642097 4.721648 3.120891 33 H 6.760400 3.395816 4.802922 4.210763 2.135760 34 H 4.205355 4.773924 5.746112 0.972757 3.140725 35 H 2.828368 2.243373 6.199588 3.356156 4.131414 36 H 2.455134 7.140601 10.644107 6.096369 6.852972 37 H 4.420622 8.617426 11.419629 6.632817 7.269955 38 H 6.775506 10.720867 12.782132 8.052001 8.784324 39 H 7.120267 9.737928 9.944874 5.875596 7.463016 40 H 4.914756 7.351043 8.118772 3.696934 5.610907 41 H 6.586722 4.512665 2.588674 2.254839 3.700625 42 H 8.827156 4.507285 2.583996 5.982534 6.027952 43 H 7.275879 2.555011 4.507107 5.755971 5.383200 44 H 4.111737 2.295065 6.112466 3.357627 2.080644 45 H 3.526766 3.830496 6.738975 2.718774 2.043213 46 H 4.207060 4.674915 5.559634 2.566787 5.119150 47 H 3.479386 4.404849 6.604570 3.910222 5.938443 48 H 4.615491 3.536414 4.889424 3.290643 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405704 0.000000 9 N 9.177479 11.272478 7.630926 0.000000 10 C 1.319218 1.359549 5.720197 9.960102 0.000000 11 C 2.202878 1.318052 5.640469 11.335020 2.086254 12 C 2.428616 3.600622 3.343689 10.006106 3.468297 13 C 3.282245 4.354644 2.974714 10.029505 4.250831 14 C 4.603912 5.853075 2.480028 10.054713 5.700595 15 C 5.696970 6.841715 3.169454 10.357576 6.707055 16 C 4.717203 6.410193 1.300509 8.887024 5.976545 17 C 6.056506 8.053262 2.307886 7.753945 7.374187 18 C 5.254221 7.365539 1.381110 6.861773 6.557967 19 C 8.247719 10.398027 6.490366 1.157463 9.113837 20 C 5.635991 7.865970 2.466336 5.387514 6.860049 21 C 6.546163 8.797801 3.730683 4.830941 7.734422 22 C 7.268096 9.521967 4.876204 3.507835 8.350112 23 C 7.187035 9.399102 5.083941 2.596179 8.171466 24 C 6.365404 8.529393 4.251002 3.510837 7.343854 25 C 5.534609 7.720422 2.869711 4.834514 6.643793 26 C 3.992323 4.266898 4.441664 11.393037 4.587101 27 C 4.337172 4.297057 5.230356 11.618140 4.655464 28 C 5.409026 4.840137 6.579273 12.950009 5.483284 29 C 6.104379 5.325986 7.232530 14.005825 6.175523 30 C 5.864757 5.297536 6.688170 13.827668 6.123255 31 C 4.876355 4.788338 5.350252 12.582661 5.378718 32 H 2.098565 2.150842 6.344195 9.674628 1.080385 33 H 3.230979 2.148501 6.123961 12.272632 3.147721 34 H 3.130896 4.877380 2.023055 8.197000 4.237157 35 H 5.105588 6.117027 3.321582 10.946900 6.145492 36 H 6.932577 8.954708 3.349821 7.703172 8.239635 37 H 6.911657 9.119077 4.066202 5.637298 8.128149 38 H 8.099676 10.338037 5.836169 3.483493 9.153898 39 H 6.624492 8.674267 4.894677 3.489131 7.477889 40 H 5.119028 7.192636 2.519456 5.651795 6.197688 41 H 4.123100 4.345929 5.001583 10.847168 4.440251 42 H 7.042426 6.034616 8.308233 15.017957 6.986539 43 H 6.661959 5.989384 7.432222 14.714614 6.902769 44 H 3.259391 3.979995 4.039792 10.911162 4.128402 45 H 2.504559 4.191964 2.723103 9.139628 3.742407 46 H 5.560766 6.838811 2.974277 9.622565 6.552441 47 H 6.609014 7.846258 3.468884 10.533206 7.683287 48 H 6.028166 6.827842 4.174215 11.317454 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331489 1.550319 0.000000 14 C 4.758565 2.549907 1.560318 0.000000 15 C 5.822706 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956592 2.519847 1.506411 2.483349 17 C 7.213117 4.763313 4.814472 3.913881 4.678578 18 C 6.663064 4.352672 4.273819 3.671170 4.347915 19 C 10.375051 8.932777 8.948901 8.928044 9.261647 20 C 7.379233 5.329560 5.293734 4.938768 5.480223 21 C 8.365613 6.359032 6.528086 6.144452 6.770234 22 C 9.247353 7.439759 7.599397 7.344419 7.884461 23 C 9.247099 7.634414 7.638526 7.541369 7.924477 24 C 8.364108 6.803431 6.618819 6.603725 6.863835 25 C 7.384408 5.606230 5.361142 5.240569 5.552980 26 C 3.205697 2.504700 1.524033 2.531523 3.010243 27 C 3.563762 3.561937 2.535709 3.626290 3.682864 28 C 4.199998 4.691984 3.806509 4.772756 4.695394 29 C 4.524838 5.047553 4.346576 5.123206 5.149159 30 C 4.242797 4.364588 3.842772 4.415540 4.690379 31 C 3.589842 3.090096 2.554055 3.111795 3.649893 32 H 3.129051 4.453272 5.177148 6.603830 7.549710 33 H 1.081621 2.862441 3.524223 4.819364 5.837312 34 H 4.268230 2.617546 1.931586 2.542243 3.114022 35 H 4.899235 2.769258 2.166084 1.093398 2.161027 36 H 8.139321 5.721708 5.872904 4.949941 5.678929 37 H 8.602100 6.501570 6.806657 6.302925 7.046975 38 H 10.085915 8.298527 8.558913 8.276393 8.866770 39 H 8.617498 7.270689 6.970686 7.085670 7.207263 40 H 6.831013 5.126545 4.649515 4.615089 4.773633 41 H 3.850606 3.808926 2.735909 3.877730 3.826519 42 H 5.347981 6.092032 5.429414 6.175790 6.119880 43 H 4.909757 5.041610 4.687472 5.084966 5.407191 44 H 2.750828 1.091679 2.187205 2.820510 4.242217 45 H 3.314891 1.091709 2.179466 2.760029 4.183186 46 H 5.977154 4.191800 2.764449 2.162653 1.091702 47 H 6.787794 4.714123 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399727 26 C 3.861527 6.237668 5.764881 10.338656 6.787230 27 C 4.890995 7.260242 6.598826 10.626965 7.436415 28 C 6.141498 8.544422 7.948743 11.976804 8.818222 29 C 6.575618 8.973487 8.566963 12.993201 9.585393 30 C 5.852706 8.172983 7.947438 12.766201 9.097032 31 C 4.503404 6.807089 6.584412 11.502319 7.754234 32 H 6.765160 7.987385 7.079923 8.921747 7.171898 33 H 5.695445 7.607662 7.195571 11.282199 8.062652 34 H 2.528591 4.285026 3.268247 7.144377 3.860612 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636229 2.672975 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930734 7.192727 6.354894 9.899628 7.007732 42 H 7.641418 10.040513 9.645604 14.019816 10.659512 43 H 6.483965 8.708278 8.626727 13.635187 9.850065 44 H 3.354172 5.081538 4.947956 9.821612 6.066621 45 H 2.562935 3.917211 3.497403 8.054381 4.422387 46 H 2.755918 4.794822 4.180324 8.563299 5.076336 47 H 2.696832 4.495065 4.398507 9.429349 5.584006 48 H 3.437351 5.711757 5.402547 10.237539 6.526020 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095301 9.064667 7.974351 6.757403 27 C 8.753688 9.675557 9.449543 8.246406 7.150937 28 C 10.135473 11.061961 10.819596 9.598907 8.523077 29 C 10.860855 11.886313 11.773406 10.611637 9.455962 30 C 10.304108 11.426253 11.474099 10.408339 9.168036 31 C 8.939536 10.082265 10.184400 9.166576 7.897622 32 H 7.961456 8.409811 8.122355 7.342253 6.833028 33 H 9.074358 10.042611 10.102589 9.204879 8.143751 34 H 5.179015 6.061207 5.892633 4.777455 3.602355 35 H 6.795759 8.068050 8.396395 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346636 9.153972 8.794081 7.535905 6.541445 42 H 11.940594 12.956670 12.818196 11.637405 10.501595 43 H 11.006195 12.180333 12.314510 11.298488 10.026349 44 H 7.009822 8.170438 8.493613 7.737358 6.503355 45 H 5.354465 6.448484 6.740301 6.029096 4.845209 46 H 6.433715 7.419205 7.289185 6.132006 4.900371 47 H 6.785119 7.937599 8.078424 7.110117 5.798161 48 H 7.830427 8.931633 8.923141 7.811604 6.529214 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381878 2.720312 2.392716 1.384523 32 H 5.559467 5.489741 6.288541 7.070902 7.125318 33 H 3.023666 3.474702 3.842808 3.850811 3.438837 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739620 4.020371 4.968549 5.018166 4.061895 36 H 7.288558 8.333954 9.611408 10.006651 9.159543 37 H 8.325742 9.173670 10.536560 11.145119 10.464837 38 H 10.067710 10.692651 12.078848 12.871386 12.364747 39 H 8.216012 8.306836 9.612537 10.720267 10.656636 40 H 5.950258 6.228676 7.581886 8.567267 8.372370 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894572 4.944686 4.015153 45 H 3.456324 4.470865 5.686730 6.108037 5.410790 46 H 3.350498 3.703012 4.814120 5.530151 5.300859 47 H 4.011209 4.738132 5.668117 6.001977 5.446019 48 H 2.670071 3.182465 3.949124 4.294570 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418166 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862882 4.853632 0.000000 35 H 2.791647 7.124065 4.752219 3.541856 0.000000 36 H 7.798273 8.806758 8.537940 5.323971 5.198299 37 H 9.082761 8.425473 9.243011 5.706001 6.799972 38 H 11.007776 9.174129 10.884095 7.083639 8.937510 39 H 9.486303 7.381399 9.486318 5.055308 8.092461 40 H 7.157369 6.448742 7.553596 2.814700 5.629188 41 H 3.371398 5.128051 4.042745 3.179068 4.515196 42 H 3.388392 7.834771 4.611947 6.934997 6.025918 43 H 2.133653 7.924437 3.976085 6.558098 4.528856 44 H 2.785121 5.162857 2.717454 3.615226 2.595564 45 H 4.093635 4.587894 3.808337 2.507216 3.089906 46 H 4.294052 7.284425 6.152540 2.665242 3.062199 47 H 4.448209 8.523816 6.767986 3.942087 2.518465 48 H 3.120801 7.771677 5.644165 3.757211 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269452 8.879627 10.194092 7.491481 5.571808 42 H 11.069002 12.228261 13.945841 11.707577 9.593793 43 H 9.642457 11.080595 13.085193 11.601537 9.275519 44 H 5.970057 7.005063 8.972233 8.267519 6.075640 45 H 4.825230 5.458158 7.269082 6.604378 4.537477 46 H 5.807190 6.869180 8.447682 6.360223 4.012918 47 H 5.387688 6.975023 8.873090 7.526439 5.129196 48 H 6.709983 8.108904 9.924241 8.078599 5.685036 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462857 5.941254 4.488307 0.000000 45 H 4.550865 7.162899 6.057594 1.779488 0.000000 46 H 3.532091 6.495018 6.137263 4.755937 4.368286 47 H 4.903767 6.924685 6.030561 4.929585 4.843697 48 H 3.521085 5.198986 4.637148 4.447560 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239995274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000017 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2126 321. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 -0.000004385 -0.000002110 2 9 -0.000001242 -0.000001883 -0.000000543 3 9 0.000001975 0.000004353 0.000001510 4 8 0.000000728 0.000001278 0.000000406 5 7 -0.000002976 0.000000864 0.000001579 6 7 -0.000003030 0.000002139 0.000001843 7 7 -0.000003835 0.000003163 0.000002977 8 7 0.000000839 -0.000001274 -0.000001034 9 7 0.000001235 0.000001650 0.000000398 10 6 -0.000003813 0.000003344 0.000002618 11 6 -0.000003589 0.000001896 0.000001977 12 6 -0.000002018 -0.000000368 0.000000439 13 6 -0.000000011 0.000000061 -0.000000041 14 6 0.000000903 -0.000001601 -0.000001028 15 6 0.000002906 -0.000001198 -0.000001451 16 6 0.000000526 -0.000002214 -0.000001323 17 6 -0.000000132 -0.000003900 -0.000001910 18 6 0.000000416 -0.000002282 -0.000001193 19 6 0.000001141 0.000000955 0.000000155 20 6 0.000000622 -0.000001445 -0.000000822 21 6 -0.000000166 -0.000002238 -0.000000979 22 6 0.000000020 -0.000001444 -0.000000707 23 6 0.000000927 0.000000164 -0.000000176 24 6 0.000001707 0.000000962 -0.000000038 25 6 0.000001580 0.000000159 -0.000000419 26 6 0.000000246 0.000000677 0.000000198 27 6 0.000000946 0.000002271 0.000000813 28 6 0.000001166 0.000002793 0.000001069 29 6 0.000000548 0.000001838 0.000000724 30 6 -0.000000244 0.000000236 0.000000182 31 6 -0.000000268 -0.000000413 -0.000000001 32 1 -0.000004176 0.000004258 0.000003294 33 1 -0.000003622 0.000001357 0.000001618 34 1 0.000000709 0.000000873 0.000000216 35 1 0.000000330 -0.000002552 -0.000001321 36 1 -0.000000222 -0.000004922 -0.000002330 37 1 -0.000000885 -0.000003461 -0.000001424 38 1 -0.000000562 -0.000002064 -0.000000841 39 1 0.000002395 0.000002219 0.000000357 40 1 0.000002082 0.000000801 -0.000000270 41 1 0.000001509 0.000003047 0.000001021 42 1 0.000000707 0.000002336 0.000000907 43 1 -0.000000780 -0.000000572 -0.000000064 44 1 -0.000002647 -0.000001302 0.000000171 45 1 -0.000002222 -0.000000841 0.000000261 46 1 0.000003466 -0.000000219 -0.000001170 47 1 0.000003555 -0.000002301 -0.000002209 48 1 0.000003149 -0.000000814 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000043 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 42 DE= -1.01D-10 DEPred=-8.15D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00132 0.00222 0.00294 0.00402 0.00694 Eigenvalues --- 0.01007 0.01091 0.01262 0.01382 0.01639 Eigenvalues --- 0.01644 0.01812 0.01906 0.02100 0.02106 Eigenvalues --- 0.02153 0.02161 0.02191 0.02196 0.02204 Eigenvalues --- 0.02211 0.02218 0.02223 0.02228 0.02237 Eigenvalues --- 0.02253 0.02264 0.02273 0.02294 0.02444 Eigenvalues --- 0.02474 0.02530 0.02822 0.03545 0.04580 Eigenvalues --- 0.04910 0.05049 0.05324 0.05499 0.05575 Eigenvalues --- 0.05677 0.05955 0.06507 0.06951 0.07523 Eigenvalues --- 0.07696 0.08209 0.08629 0.09530 0.12759 Eigenvalues --- 0.15403 0.15561 0.15940 0.15969 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16030 0.16034 0.16170 0.16801 0.17456 Eigenvalues --- 0.18977 0.19832 0.21737 0.22025 0.22097 Eigenvalues --- 0.22722 0.22967 0.23402 0.23657 0.24173 Eigenvalues --- 0.24597 0.24753 0.24890 0.24980 0.24989 Eigenvalues --- 0.25154 0.25698 0.25988 0.26985 0.27424 Eigenvalues --- 0.28755 0.29119 0.29599 0.30698 0.32544 Eigenvalues --- 0.33350 0.33568 0.34436 0.34580 0.34629 Eigenvalues --- 0.34695 0.34808 0.35024 0.35389 0.35489 Eigenvalues --- 0.35510 0.35548 0.35556 0.35588 0.35740 Eigenvalues --- 0.35764 0.35967 0.36343 0.36460 0.36939 Eigenvalues --- 0.38812 0.39282 0.40241 0.42528 0.42598 Eigenvalues --- 0.43040 0.43838 0.45804 0.45980 0.46678 Eigenvalues --- 0.46930 0.47321 0.47381 0.47745 0.48028 Eigenvalues --- 0.48187 0.49172 0.50149 0.50764 0.52502 Eigenvalues --- 0.52990 0.53821 0.54332 0.56775 0.60040 Eigenvalues --- 0.64808 0.68828 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.96916433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83552 0.16448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 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R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 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 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.516381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929908 6.648872 2 9 0 -2.037572 10.789940 2.893222 3 9 0 2.327133 9.578270 -0.075646 4 8 0 1.106916 8.410600 4.411571 5 7 0 1.141263 11.148668 5.065998 6 7 0 2.166194 10.869311 5.895524 7 7 0 2.746650 12.497950 4.439408 8 7 0 -0.478320 7.356346 6.487918 9 7 0 3.707281 4.247059 12.059643 10 6 0 3.101872 11.703085 5.483620 11 6 0 1.508035 12.114893 4.202000 12 6 0 -0.087014 10.386190 5.128828 13 6 0 -0.047953 9.169280 4.169091 14 6 0 -1.327996 8.296900 4.356263 15 6 0 -1.292888 7.067527 3.438565 16 6 0 -1.457413 7.851000 5.789335 17 6 0 -2.195857 7.247634 8.025640 18 6 0 -0.874419 7.014065 7.765969 19 6 0 2.936640 4.718710 11.336193 20 6 0 0.109130 6.433438 8.698339 21 6 0 -0.140614 6.390725 10.075609 22 6 0 0.781069 5.827104 10.943558 23 6 0 1.976462 5.303330 10.438315 24 6 0 2.241975 5.350237 9.066008 25 6 0 1.311262 5.912909 8.205221 26 6 0 0.046130 9.669477 2.732557 27 6 0 1.161508 9.374755 1.949900 28 6 0 1.245193 9.874590 0.659130 29 6 0 0.256636 10.669355 0.100955 30 6 0 -0.860707 10.970364 0.873271 31 6 0 -0.943757 10.468659 2.161020 32 1 0 4.072718 11.744241 5.955846 33 1 0 0.845922 12.498889 3.437764 34 1 0 1.017187 8.018949 5.297469 35 1 0 -2.197841 8.911703 4.109471 36 1 0 -2.752769 7.038185 8.926556 37 1 0 -1.053539 6.817881 10.477050 38 1 0 0.587995 5.796995 12.009899 39 1 0 3.171692 4.944686 8.683180 40 1 0 1.506380 5.947854 7.139671 41 1 0 1.959977 8.766585 2.354909 42 1 0 0.366801 11.039881 -0.911005 43 1 0 -1.666939 11.587386 0.494307 44 1 0 -0.928736 11.038048 4.887276 45 1 0 -0.183399 10.043596 6.160898 46 1 0 -0.398673 6.477206 3.647643 47 1 0 -2.175093 6.444813 3.602906 48 1 0 -1.273758 7.373833 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810738 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670113 4.225452 4.794528 0.000000 5 N 5.451617 3.867123 5.505356 2.815399 0.000000 6 N 5.960521 5.166407 6.111264 3.060955 1.347826 7 N 7.639483 5.310062 5.393165 4.404081 2.188708 8 N 2.556190 5.209863 7.475820 2.817026 4.361950 9 N 9.345987 12.642622 13.326359 9.087902 10.155182 10 C 7.238163 5.827339 6.001708 3.996198 2.079849 11 C 6.595567 4.004963 5.040201 3.731836 1.347073 12 C 4.076963 2.994266 5.793737 2.417205 1.447061 13 C 4.023608 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976447 5.885889 2.438193 3.838431 15 C 3.720592 3.835142 5.635430 2.917130 5.022882 16 C 1.736436 4.166705 7.190567 2.964316 4.260393 17 C 1.717912 6.238165 9.566615 5.032125 5.925700 18 C 2.540383 6.273263 8.849633 4.138597 5.333644 19 C 8.191569 11.527636 12.418410 8.057812 9.158771 20 C 3.985553 7.568806 9.580830 4.825051 6.040910 21 C 4.699343 8.633553 10.922371 6.141461 7.026908 22 C 6.073927 9.868251 11.742419 7.031890 7.936907 23 C 6.757824 10.155973 11.355239 6.836145 7.982939 24 C 6.292910 9.274059 10.072405 5.684888 7.129757 25 C 4.976891 7.950941 9.112608 4.546647 6.107110 26 C 5.236914 2.371300 3.619019 2.351410 2.971914 27 C 6.417848 3.623081 2.345834 2.644315 3.585700 28 C 7.574772 4.074994 1.341005 4.030286 4.588526 29 C 7.794427 3.615893 2.347044 4.940280 5.065961 30 C 6.857573 2.344731 3.605647 4.789937 4.649585 31 C 5.537866 1.354906 4.061305 3.675030 3.639865 32 H 8.034089 6.901159 6.642092 4.721644 3.120891 33 H 6.760420 3.395817 4.802921 4.210763 2.135760 34 H 4.205361 4.773924 5.746112 0.972757 3.140719 35 H 2.828369 2.243373 6.199589 3.356156 4.131413 36 H 2.455134 7.140609 10.644110 6.096374 6.852989 37 H 4.420621 8.617426 11.419636 6.632824 7.269962 38 H 6.775506 10.720863 12.782137 8.052005 8.784319 39 H 7.120267 9.737918 9.944869 5.875585 7.462978 40 H 4.914757 7.351036 8.118766 3.696920 5.610873 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827160 4.507285 2.583996 5.982534 6.027951 43 H 7.275886 2.555011 4.507107 5.755971 5.383200 44 H 4.111760 2.295065 6.112465 3.357627 2.080644 45 H 3.526788 3.830495 6.738975 2.718775 2.043213 46 H 4.207049 4.674913 5.559631 2.566787 5.119150 47 H 3.479366 4.404849 6.604569 3.910222 5.938443 48 H 4.615480 3.536412 4.889424 3.290645 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436813 6.405694 0.000000 9 N 9.177447 11.272444 7.630927 0.000000 10 C 1.319218 1.359549 5.720186 9.960066 0.000000 11 C 2.202878 1.318052 5.640460 11.334992 2.086254 12 C 2.428616 3.600623 3.343680 10.006087 3.468297 13 C 3.282244 4.354643 2.974711 10.029499 4.250829 14 C 4.603911 5.853074 2.480029 10.054715 5.700594 15 C 5.696969 6.841714 3.169462 10.357592 6.707053 16 C 4.717204 6.410195 1.300509 8.887025 5.976546 17 C 6.056520 8.053276 2.307886 7.753945 7.374201 18 C 5.254219 7.365538 1.381110 6.861773 6.557966 19 C 8.247689 10.397996 6.490366 1.157463 9.113803 20 C 5.635979 7.865959 2.466337 5.387514 6.860037 21 C 6.546161 8.797798 3.730683 4.830941 7.734420 22 C 7.268086 9.521957 4.876204 3.507835 8.350101 23 C 7.187009 9.399076 5.083942 2.596179 8.171438 24 C 6.365367 8.529356 4.251003 3.510837 7.343813 25 C 5.534577 7.720392 2.869712 4.834514 6.643759 26 C 3.992322 4.266897 4.441662 11.393032 4.587099 27 C 4.337170 4.297054 5.230355 11.618138 4.655461 28 C 5.409023 4.840133 6.579272 12.950007 5.483280 29 C 6.104377 5.325983 7.232529 14.005822 6.175520 30 C 5.864756 5.297534 6.688169 13.827662 6.123253 31 C 4.876354 4.788337 5.350249 12.582654 5.378717 32 H 2.098565 2.150842 6.344183 9.674586 1.080385 33 H 3.230979 2.148501 6.123953 12.272607 3.147721 34 H 3.130887 4.877373 2.023054 8.196996 4.237148 35 H 5.105587 6.117027 3.321580 10.946899 6.145491 36 H 6.932596 8.954727 3.349821 7.703172 8.239655 37 H 6.911668 9.119087 4.066202 5.637298 8.128161 38 H 8.099672 10.338033 5.836170 3.483493 9.153894 39 H 6.624443 8.674218 4.894678 3.489131 7.477835 40 H 5.118985 7.192597 2.519457 5.651796 6.197644 41 H 4.123098 4.345926 5.001583 10.847168 4.440247 42 H 7.042424 6.034614 8.308232 15.017954 6.986536 43 H 6.661958 5.989383 7.432220 14.714606 6.902768 44 H 3.259391 3.979995 4.039784 10.911143 4.128402 45 H 2.504560 4.191965 2.723092 9.139607 3.742408 46 H 5.560764 6.838809 2.974289 9.622586 6.552438 47 H 6.609013 7.846257 3.468894 10.533226 7.683285 48 H 6.028165 6.827841 4.174222 11.317471 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331488 1.550320 0.000000 14 C 4.758565 2.549907 1.560318 0.000000 15 C 5.822706 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956594 2.519848 1.506411 2.483348 17 C 7.213130 4.763325 4.814477 3.913882 4.678573 18 C 6.663063 4.352671 4.273819 3.671171 4.347919 19 C 10.375026 8.932760 8.948895 8.928046 9.261662 20 C 7.379223 5.329552 5.293732 4.938770 5.480232 21 C 8.365610 6.359029 6.528086 6.144453 6.770240 22 C 9.247344 7.439752 7.599396 7.344420 7.884470 23 C 9.247077 7.634399 7.638520 7.541370 7.924490 24 C 8.364078 6.803410 6.618810 6.603727 6.863851 25 C 7.384382 5.606212 5.361135 5.240570 5.552995 26 C 3.205696 2.504700 1.524034 2.531523 3.010243 27 C 3.563761 3.561936 2.535709 3.626290 3.682863 28 C 4.199996 4.691984 3.806509 4.772756 4.695394 29 C 4.524836 5.047552 4.346576 5.123207 5.149159 30 C 4.242796 4.364588 3.842772 4.415540 4.690378 31 C 3.589842 3.090096 2.554055 3.111795 3.649892 32 H 3.129051 4.453272 5.177146 6.603828 7.549707 33 H 1.081621 2.862441 3.524223 4.819365 5.837311 34 H 4.268225 2.617542 1.931585 2.542245 3.114028 35 H 4.899235 2.769258 2.166084 1.093398 2.161027 36 H 8.139339 5.721723 5.872910 4.949941 5.678922 37 H 8.602107 6.501575 6.806661 6.302925 7.046977 38 H 10.085911 8.298522 8.558914 8.276394 8.866777 39 H 8.617459 7.270663 6.970675 7.085672 7.207282 40 H 6.830980 5.126521 4.649504 4.615091 4.773652 41 H 3.850605 3.808926 2.735909 3.877730 3.826518 42 H 5.347979 6.092031 5.429415 6.175791 6.119880 43 H 4.909757 5.041609 4.687472 5.084967 5.407190 44 H 2.750828 1.091679 2.187205 2.820510 4.242217 45 H 3.314891 1.091709 2.179466 2.760029 4.183187 46 H 5.977153 4.191801 2.764448 2.162653 1.091702 47 H 6.787794 4.714123 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237672 5.764882 10.338651 6.787229 27 C 4.890996 7.260244 6.598826 10.626963 7.436415 28 C 6.141499 8.544425 7.948744 11.976802 8.818223 29 C 6.575619 8.973490 8.566964 12.993197 9.585393 30 C 5.852707 8.172987 7.947438 12.766196 9.097030 31 C 4.503405 6.807093 6.584412 11.502313 7.754232 32 H 6.765161 7.987400 7.079921 8.921709 7.171885 33 H 5.695447 7.607674 7.195571 11.282176 8.062643 34 H 2.528593 4.285031 3.268249 7.144373 3.860612 35 H 2.120205 4.255057 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930734 7.192729 6.354896 9.899628 7.007732 42 H 7.641419 10.040517 9.645605 14.019813 10.659512 43 H 6.483966 8.708282 8.626728 13.635181 9.850063 44 H 3.354175 5.081551 4.947956 9.821594 6.066614 45 H 2.562938 3.917225 3.497402 8.054362 4.422377 46 H 2.755918 4.794818 4.180330 8.563319 5.076348 47 H 2.696831 4.495055 4.398510 9.429368 5.584016 48 H 3.437351 5.711752 5.402550 10.237554 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064664 7.974344 6.757397 27 C 8.753691 9.675559 9.449541 8.246401 7.150933 28 C 10.135475 11.061963 10.819595 9.598903 8.523073 29 C 10.860857 11.886314 11.773404 10.611633 9.455958 30 C 10.304108 11.426251 11.474095 10.408333 9.168031 31 C 8.939536 10.082263 10.184395 9.166569 7.897616 32 H 7.961454 8.409800 8.122324 7.342207 6.832990 33 H 9.074355 10.042603 10.102569 9.204853 8.143729 34 H 5.179019 6.061209 5.892630 4.777448 3.602347 35 H 6.795757 8.068048 8.396393 7.547401 6.171040 36 H 2.926240 4.245353 5.259349 5.274095 4.278190 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153975 8.794081 7.535901 6.541441 42 H 11.940595 12.956671 12.818194 11.637401 10.501592 43 H 11.006194 12.180330 12.314505 11.298482 10.026344 44 H 7.009818 8.170430 8.493598 7.737338 6.503338 45 H 5.354462 6.448476 6.740283 6.029073 4.845188 46 H 6.433725 7.419218 7.289203 6.132027 4.900391 47 H 6.785124 7.937608 8.078441 7.110138 5.798180 48 H 7.830432 8.931641 8.923155 7.811621 6.529229 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559465 5.489737 6.288536 7.070898 7.125316 33 H 3.023666 3.474701 3.842807 3.850810 3.438836 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739620 4.020371 4.968550 5.018167 4.061896 36 H 7.288563 8.333957 9.611411 10.006655 9.159548 37 H 8.325746 9.173675 10.536565 11.145123 10.464839 38 H 10.067711 10.692654 12.078851 12.871388 12.364746 39 H 8.216003 8.306829 9.612530 10.720260 10.656627 40 H 5.950249 6.228668 7.581879 8.567261 8.372363 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894571 4.944685 4.015152 45 H 3.456324 4.470865 5.686730 6.108037 5.410790 46 H 3.350496 3.703010 4.814117 5.530148 5.300856 47 H 4.011209 4.738131 5.668117 6.001977 5.446019 48 H 2.670071 3.182466 3.949125 4.294569 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418164 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862873 4.853628 0.000000 35 H 2.791648 7.124063 4.752220 3.541857 0.000000 36 H 7.798279 8.806779 8.537957 5.323977 5.198300 37 H 9.082763 8.425486 9.243017 5.706008 6.799969 38 H 11.007775 9.174126 10.884090 7.083643 8.937508 39 H 9.486294 7.381337 9.486284 5.055297 8.092461 40 H 7.157361 6.448693 7.553568 2.814685 5.629188 41 H 3.371398 5.128045 4.042745 3.179068 4.515196 42 H 3.388392 7.834767 4.611946 6.934997 6.025920 43 H 2.133653 7.924435 3.976084 6.558098 4.528857 44 H 2.785121 5.162858 2.717454 3.615223 2.595564 45 H 4.093635 4.587894 3.808337 2.507213 3.089905 46 H 4.294050 7.284421 6.152539 2.665250 3.062199 47 H 4.448209 8.523814 6.767986 3.942093 2.518465 48 H 3.120799 7.771675 5.644164 3.757217 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879634 10.194098 7.491474 5.571799 42 H 11.069006 12.228264 13.945843 11.707571 9.593788 43 H 9.642462 11.080596 13.085191 11.601529 9.275513 44 H 5.970074 7.005067 8.972228 8.267494 6.075620 45 H 4.825248 5.458163 7.269077 6.604349 4.537450 46 H 5.807184 6.869185 8.447693 6.360249 4.012941 47 H 5.387675 6.975021 8.873097 7.526465 5.129222 48 H 6.709976 8.108906 9.924248 8.078619 5.685054 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941253 4.488306 0.000000 45 H 4.550865 7.162899 6.057593 1.779488 0.000000 46 H 3.532088 6.495015 6.137261 4.755937 4.368287 47 H 4.903767 6.924685 6.030561 4.929586 4.843698 48 H 3.521086 5.198986 4.637146 4.447560 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242049109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000016 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000004302 -0.000002134 2 9 -0.000001211 -0.000001912 -0.000000562 3 9 0.000001951 0.000004371 0.000001538 4 8 0.000000737 0.000001288 0.000000417 5 7 -0.000002876 0.000001109 0.000001339 6 7 -0.000002991 0.000001990 0.000001882 7 7 -0.000004234 0.000003191 0.000002845 8 7 0.000000805 -0.000001474 -0.000000958 9 7 0.000001239 0.000001601 0.000000396 10 6 -0.000003771 0.000003312 0.000002806 11 6 -0.000003528 0.000001907 0.000001950 12 6 -0.000002011 -0.000000434 0.000000395 13 6 -0.000000007 0.000000061 0.000000022 14 6 0.000000895 -0.000001649 -0.000001026 15 6 0.000002929 -0.000001192 -0.000001447 16 6 0.000000459 -0.000002169 -0.000001270 17 6 0.000000014 -0.000003813 -0.000001948 18 6 0.000000456 -0.000002296 -0.000001203 19 6 0.000000948 0.000001109 -0.000000002 20 6 0.000000636 -0.000001428 -0.000000886 21 6 -0.000000109 -0.000002221 -0.000001018 22 6 0.000000224 -0.000001504 -0.000000788 23 6 0.000000982 0.000000114 -0.000000157 24 6 0.000001612 0.000000931 0.000000154 25 6 0.000001567 0.000000133 -0.000000346 26 6 0.000000190 0.000000644 0.000000251 27 6 0.000001052 0.000002255 0.000000766 28 6 0.000001195 0.000002787 0.000001051 29 6 0.000000544 0.000001845 0.000000701 30 6 -0.000000258 0.000000222 0.000000179 31 6 -0.000000398 -0.000000331 0.000000001 32 1 -0.000004095 0.000004272 0.000003340 33 1 -0.000003527 0.000001310 0.000001750 34 1 0.000000702 0.000000877 0.000000215 35 1 0.000000311 -0.000002534 -0.000001342 36 1 -0.000000232 -0.000004903 -0.000002313 37 1 -0.000000885 -0.000003416 -0.000001418 38 1 -0.000000554 -0.000002028 -0.000000869 39 1 0.000002326 0.000002198 0.000000355 40 1 0.000002055 0.000000776 -0.000000266 41 1 0.000001520 0.000003063 0.000001033 42 1 0.000000705 0.000002321 0.000000928 43 1 -0.000000764 -0.000000606 -0.000000058 44 1 -0.000002660 -0.000001275 0.000000143 45 1 -0.000002216 -0.000000863 0.000000277 46 1 0.000003467 -0.000000221 -0.000001173 47 1 0.000003542 -0.000002307 -0.000002205 48 1 0.000003158 -0.000000809 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000073 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= 3.27D-11 DEPred=-4.52D-12 R=-7.25D+00 Trust test=-7.25D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00163 0.00260 0.00335 0.00442 0.00686 Eigenvalues --- 0.00958 0.01019 0.01267 0.01438 0.01641 Eigenvalues --- 0.01652 0.01817 0.01904 0.02100 0.02111 Eigenvalues --- 0.02153 0.02162 0.02191 0.02197 0.02203 Eigenvalues --- 0.02211 0.02217 0.02224 0.02230 0.02238 Eigenvalues --- 0.02257 0.02265 0.02273 0.02294 0.02445 Eigenvalues --- 0.02473 0.02533 0.02820 0.03537 0.04592 Eigenvalues --- 0.04917 0.05123 0.05361 0.05487 0.05568 Eigenvalues --- 0.05679 0.05951 0.06508 0.06856 0.07233 Eigenvalues --- 0.07683 0.08216 0.08609 0.09506 0.12742 Eigenvalues --- 0.15236 0.15411 0.15903 0.15962 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16028 0.16033 0.16159 0.16791 0.17488 Eigenvalues --- 0.18969 0.19663 0.21626 0.22014 0.22188 Eigenvalues --- 0.22867 0.22958 0.23431 0.23674 0.24138 Eigenvalues --- 0.24595 0.24747 0.24894 0.24969 0.24990 Eigenvalues --- 0.25167 0.25541 0.25972 0.26838 0.27416 Eigenvalues --- 0.28679 0.29104 0.29601 0.30647 0.32395 Eigenvalues --- 0.33240 0.33515 0.34392 0.34575 0.34591 Eigenvalues --- 0.34672 0.34782 0.35028 0.35386 0.35488 Eigenvalues --- 0.35508 0.35549 0.35554 0.35581 0.35725 Eigenvalues --- 0.35764 0.35934 0.36259 0.36427 0.36888 Eigenvalues --- 0.38816 0.39250 0.40259 0.42517 0.42639 Eigenvalues --- 0.43043 0.43855 0.45804 0.45998 0.46669 Eigenvalues --- 0.46926 0.47218 0.47371 0.47732 0.48036 Eigenvalues --- 0.48277 0.49184 0.50321 0.50687 0.52390 Eigenvalues --- 0.53041 0.53859 0.54320 0.56730 0.59972 Eigenvalues --- 0.64808 0.67953 1.29718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.15069270D-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= 1.62918661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.187388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964094 7.929998 6.648901 2 9 0 -2.037582 10.789910 2.893205 3 9 0 2.327153 9.578282 -0.075636 4 8 0 1.106931 8.410624 4.411585 5 7 0 1.141237 11.148697 5.065990 6 7 0 2.166165 10.869369 5.895528 7 7 0 2.746604 12.498004 4.439402 8 7 0 -0.478315 7.356330 6.487915 9 7 0 3.707250 4.246956 12.059617 10 6 0 3.101831 11.703155 5.483625 11 6 0 1.507999 12.114921 4.201985 12 6 0 -0.087029 10.386201 5.128821 13 6 0 -0.047947 9.169286 4.169092 14 6 0 -1.327981 8.296889 4.356262 15 6 0 -1.292845 7.067505 3.438581 16 6 0 -1.457400 7.851010 5.789340 17 6 0 -2.195830 7.247719 8.025668 18 6 0 -0.874406 7.014089 7.765979 19 6 0 2.936617 4.718629 11.336174 20 6 0 0.109134 6.433436 8.698342 21 6 0 -0.140589 6.390752 10.075617 22 6 0 0.781085 5.827106 10.943558 23 6 0 1.976448 5.303276 10.438303 24 6 0 2.241941 5.350153 9.065991 25 6 0 1.311237 5.912851 8.205212 26 6 0 0.046136 9.669475 2.732555 27 6 0 1.161521 9.374763 1.949906 28 6 0 1.245206 9.874591 0.659132 29 6 0 0.256640 10.669339 0.100949 30 6 0 -0.860711 10.970336 0.873257 31 6 0 -0.943760 10.468640 2.161010 32 1 0 4.072672 11.744334 5.955860 33 1 0 0.845886 12.498896 3.437739 34 1 0 1.017195 8.018960 5.297476 35 1 0 -2.197832 8.911675 4.109454 36 1 0 -2.752735 7.038309 8.926598 37 1 0 -1.053490 6.817950 10.477067 38 1 0 0.588027 5.797020 12.009903 39 1 0 3.171635 4.944558 8.683154 40 1 0 1.506337 5.947773 7.139658 41 1 0 1.959997 8.766607 2.354922 42 1 0 0.366803 11.039859 -0.911014 43 1 0 -1.666951 11.587345 0.494285 44 1 0 -0.928762 11.038045 4.887265 45 1 0 -0.183411 10.043612 6.160893 46 1 0 -0.398628 6.477195 3.647680 47 1 0 -2.175046 6.444785 3.602917 48 1 0 -1.273702 7.373798 2.390236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810694 0.000000 3 F 8.713985 5.415992 0.000000 4 O 4.670099 4.225451 4.794530 0.000000 5 N 5.451548 3.867120 5.505354 2.815398 0.000000 6 N 5.960455 5.166406 6.111271 3.060963 1.347826 7 N 7.639413 5.310061 5.393171 4.404087 2.188708 8 N 2.556190 5.209868 7.475823 2.817035 4.361980 9 N 9.345987 12.642644 13.326368 9.087915 10.155258 10 C 7.238096 5.827338 6.001717 3.996206 2.079849 11 C 6.595498 4.004960 5.040198 3.731836 1.347073 12 C 4.076895 2.994264 5.793737 2.417203 1.447062 13 C 4.023581 2.865826 4.881198 1.402894 2.477227 14 C 2.840364 2.976445 5.885890 2.438194 3.838433 15 C 3.720634 3.835149 5.635434 2.917127 5.022882 16 C 1.736436 4.166695 7.190568 2.964316 4.260386 17 C 1.717912 6.238136 9.566611 5.032115 5.925652 18 C 2.540383 6.273255 8.849633 4.138595 5.333643 19 C 8.191569 11.527655 12.418417 8.057823 9.158841 20 C 3.985553 7.568809 9.580833 4.825055 6.040936 21 C 4.699344 8.633552 10.922364 6.141454 7.026912 22 C 6.073928 9.868257 11.742415 7.031886 7.936930 23 C 6.757824 10.155988 11.355245 6.836154 7.982999 24 C 6.292910 9.274080 10.072422 5.684913 7.129844 25 C 4.976890 7.950957 9.112624 4.546671 6.107185 26 C 5.236891 2.371300 3.619019 2.351410 2.971912 27 C 6.417835 3.623081 2.345834 2.644316 3.585699 28 C 7.574759 4.074995 1.341005 4.030288 4.588524 29 C 7.794408 3.615893 2.347044 4.940280 5.065958 30 C 6.857546 2.344731 3.605648 4.789937 4.649582 31 C 5.537835 1.354906 4.061305 3.675030 3.639863 32 H 8.034024 6.901158 6.642105 4.721655 3.120891 33 H 6.760350 3.395811 4.802910 4.210758 2.135760 34 H 4.205345 4.773924 5.746113 0.972757 3.140737 35 H 2.828363 2.243370 6.199584 3.356157 4.131418 36 H 2.455134 7.140573 10.644104 6.096361 6.852927 37 H 4.420623 8.617417 11.419621 6.632805 7.269935 38 H 6.775508 10.720866 12.782127 8.051995 8.784328 39 H 7.120267 9.737946 9.944896 5.875621 7.463091 40 H 4.914755 7.351056 8.118794 3.696965 5.610973 41 H 6.586717 4.512665 2.588674 2.254841 3.700623 42 H 8.827141 4.507285 2.583996 5.982535 6.027949 43 H 7.275855 2.555012 4.507107 5.755972 5.383197 44 H 4.111678 2.295066 6.112469 3.357626 2.080645 45 H 3.526714 3.830496 6.738974 2.718770 2.043213 46 H 4.207087 4.674924 5.559650 2.566788 5.119152 47 H 3.479436 4.404850 6.604571 3.910222 5.938444 48 H 4.615519 3.536426 4.889421 3.290634 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436850 6.405725 0.000000 9 N 9.177543 11.272547 7.630925 0.000000 10 C 1.319218 1.359549 5.720221 9.960176 0.000000 11 C 2.202878 1.318052 5.640488 11.335076 2.086253 12 C 2.428616 3.600623 3.343704 10.006139 3.468297 13 C 3.282249 4.354646 2.974722 10.029518 4.250834 14 C 4.603917 5.853078 2.480026 10.054710 5.700599 15 C 5.696974 6.841718 3.169435 10.357543 6.707059 16 C 4.717201 6.410190 1.300509 8.887024 5.976543 17 C 6.056471 8.053226 2.307886 7.753946 7.374151 18 C 5.254222 7.365539 1.381110 6.861773 6.557968 19 C 8.247777 10.398089 6.490365 1.157463 9.113903 20 C 5.636013 7.865991 2.466336 5.387514 6.860072 21 C 6.546164 8.797803 3.730684 4.830941 7.734423 22 C 7.268113 9.521985 4.876204 3.507835 8.350131 23 C 7.187084 9.399152 5.083941 2.596179 8.171522 24 C 6.365479 8.529466 4.251001 3.510836 7.343936 25 C 5.534674 7.720483 2.869710 4.834514 6.643861 26 C 3.992326 4.266899 4.441668 11.393048 4.587103 27 C 4.337176 4.297059 5.230360 11.618150 4.655468 28 C 5.409029 4.840137 6.579276 12.950019 5.483287 29 C 6.104380 5.325985 7.232532 14.005837 6.175524 30 C 5.864757 5.297535 6.688172 13.827681 6.123255 31 C 4.876355 4.788337 5.350254 12.582673 5.378718 32 H 2.098564 2.150842 6.344221 9.674713 1.080385 33 H 3.230979 2.148501 6.123975 12.272681 3.147721 34 H 3.130916 4.877396 2.023060 8.197009 4.237175 35 H 5.105594 6.117031 3.321583 10.946903 6.145497 36 H 6.932530 8.954659 3.349821 7.703173 8.239587 37 H 6.911633 9.119053 4.066204 5.637298 8.128123 38 H 8.099680 10.338043 5.836170 3.483493 9.153903 39 H 6.624591 8.674366 4.894675 3.489131 7.478000 40 H 5.119115 7.192717 2.519454 5.651795 6.197780 41 H 4.123106 4.345933 5.001588 10.847177 4.440257 42 H 7.042427 6.034615 8.308235 15.017969 6.986541 43 H 6.661958 5.989383 7.432223 14.714627 6.902768 44 H 3.259389 3.979996 4.039803 10.911193 4.128401 45 H 2.504555 4.191964 2.723122 9.139661 3.742404 46 H 5.560771 6.838819 2.974250 9.622519 6.552447 47 H 6.609018 7.846261 3.468865 10.533168 7.683291 48 H 6.028165 6.827842 4.174197 11.317418 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331488 1.550320 0.000000 14 C 4.758566 2.549909 1.560320 0.000000 15 C 5.822707 3.914671 2.549686 1.534521 0.000000 16 C 5.430858 2.956585 2.519844 1.506410 2.483350 17 C 7.213082 4.763280 4.814458 3.913881 4.678592 18 C 6.663062 4.352666 4.273817 3.671168 4.347909 19 C 10.375102 8.932807 8.948912 8.928041 9.261616 20 C 7.379249 5.329569 5.293738 4.938766 5.480207 21 C 8.365614 6.359030 6.528084 6.144451 6.770224 22 C 9.247369 7.439767 7.599399 7.344417 7.884444 23 C 9.247141 7.634439 7.638535 7.541366 7.924449 24 C 8.364168 6.803469 6.618836 6.603722 6.863800 25 C 7.384458 5.606263 5.361158 5.240565 5.552948 26 C 3.205694 2.504700 1.524033 2.531524 3.010248 27 C 3.563759 3.561936 2.535709 3.626291 3.682867 28 C 4.199993 4.691984 3.806509 4.772756 4.695399 29 C 4.524833 5.047552 4.346575 5.123205 5.149165 30 C 4.242793 4.364587 3.842771 4.415539 4.690386 31 C 3.589839 3.090095 2.554054 3.111794 3.649900 32 H 3.129050 4.453272 5.177153 6.603835 7.549715 33 H 1.081621 2.862441 3.524218 4.819361 5.837309 34 H 4.268242 2.617554 1.931587 2.542239 3.114007 35 H 4.899237 2.769264 2.166086 1.093397 2.161027 36 H 8.139276 5.721667 5.872888 4.949941 5.678948 37 H 8.602080 6.501553 6.806648 6.302925 7.046974 38 H 10.085921 8.298528 8.558911 8.276391 8.866756 39 H 8.617578 7.270739 6.970709 7.085665 7.207220 40 H 6.831079 5.126590 4.649539 4.615084 4.773593 41 H 3.850604 3.808926 2.735909 3.877731 3.826519 42 H 5.347976 6.092031 5.429414 6.175789 6.119887 43 H 4.909753 5.041609 4.687471 5.084965 5.407198 44 H 2.750831 1.091679 2.187206 2.820510 4.242220 45 H 3.314892 1.091709 2.179466 2.760032 4.183185 46 H 5.977159 4.191801 2.764453 2.162653 1.091702 47 H 6.787794 4.714124 3.502572 2.171483 1.092275 48 H 5.787793 4.240591 2.809018 2.172625 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715773 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438717 2.791342 24 C 5.538578 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724372 1.399728 26 C 3.861524 6.237656 5.764879 10.338665 6.787233 27 C 4.890995 7.260235 6.598826 10.626974 7.436418 28 C 6.141498 8.544416 7.948742 11.976812 8.818226 29 C 6.575615 8.973476 8.566960 12.993210 9.585395 30 C 5.852701 8.172968 7.947433 12.766212 9.097033 31 C 4.503398 6.807072 6.584407 11.502329 7.754235 32 H 6.765160 7.987350 7.079925 8.921823 7.171923 33 H 5.695436 7.607627 7.195567 11.282242 8.062664 34 H 2.528588 4.285017 3.268246 7.144385 3.860615 35 H 2.120205 4.255054 4.326947 9.806614 5.702776 36 H 3.490094 1.079662 2.208108 6.599674 2.933985 37 H 4.817171 2.738430 2.724067 4.589790 2.159493 38 H 6.862802 5.072328 4.650899 2.670713 3.405995 39 H 6.184625 5.877628 4.636228 2.672975 3.405275 40 H 3.772189 4.022551 2.682769 4.600787 2.148847 41 H 4.930736 7.192724 6.354896 9.899636 7.007736 42 H 7.641415 10.040503 9.645602 14.019825 10.659514 43 H 6.483958 8.708260 8.626722 13.635199 9.850066 44 H 3.354160 5.081497 4.947947 9.821639 6.066627 45 H 2.562928 3.917172 3.497397 8.054411 4.422397 46 H 2.755917 4.794833 4.180312 8.563256 5.076310 47 H 2.696838 4.495093 4.398506 9.429314 5.583991 48 H 3.437352 5.711770 5.402541 10.237505 6.526003 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095302 9.064676 7.974366 6.757416 27 C 8.753685 9.675556 9.449550 8.246421 7.150952 28 C 10.135470 11.061960 10.819603 9.598922 8.523090 29 C 10.860852 11.886313 11.773414 10.611651 9.455974 30 C 10.304105 11.426254 11.474108 10.408352 9.168046 31 C 8.939533 10.082266 10.184409 9.166589 7.897632 32 H 7.961458 8.409832 8.122418 7.342346 6.833104 33 H 9.074358 10.042624 10.102624 9.204929 8.143791 34 H 5.179011 6.061206 5.892640 4.777472 3.602372 35 H 6.795763 8.068054 8.396398 7.547402 6.171041 36 H 2.926240 4.245354 5.259351 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346633 9.153970 8.794088 7.535921 6.541461 42 H 11.940590 12.956670 12.818203 11.637419 10.501607 43 H 11.006193 12.180334 12.314519 11.298502 10.026359 44 H 7.009818 8.170444 8.493636 7.737391 6.503382 45 H 5.354463 6.448493 6.740327 6.029136 4.845244 46 H 6.433695 7.419176 7.289145 6.131959 4.900328 47 H 6.785114 7.937585 8.078394 7.110075 5.798124 48 H 7.830415 8.931614 8.923112 7.811568 6.529182 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559471 5.489748 6.288547 7.070905 7.125320 33 H 3.023658 3.474691 3.842796 3.850800 3.438827 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018160 4.061890 36 H 7.288544 8.333946 9.611400 10.006638 9.159524 37 H 8.325733 9.173661 10.536551 11.145110 10.464829 38 H 10.067707 10.692647 12.078844 12.871383 12.364745 39 H 8.216033 8.306859 9.612558 10.720287 10.656655 40 H 5.950278 6.228699 7.581907 8.567284 8.372386 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894575 4.944688 4.015155 45 H 3.456323 4.470863 5.686729 6.108036 5.410790 46 H 3.350510 3.703026 4.814136 5.530167 5.300874 47 H 4.011210 4.738133 5.668118 6.001978 5.446020 48 H 2.670072 3.182462 3.949124 4.294574 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418167 0.000000 33 H 2.992458 4.162024 0.000000 34 H 4.436631 4.862902 4.853638 0.000000 35 H 2.791643 7.124071 4.752217 3.541855 0.000000 36 H 7.798252 8.806710 8.537895 5.323962 5.198297 37 H 9.082752 8.425444 9.242993 5.705990 6.799978 38 H 11.007775 9.174134 10.884100 7.083635 8.937516 39 H 9.486322 7.381528 9.486385 5.055331 8.092461 40 H 7.157384 6.448843 7.553649 2.814731 5.629185 41 H 3.371398 5.128060 4.042736 3.179069 4.515194 42 H 3.388391 7.834775 4.611936 6.934997 6.025912 43 H 2.133654 7.924437 3.976077 6.558098 4.528851 44 H 2.785123 5.162855 2.717459 3.615231 2.595569 45 H 4.093635 4.587890 3.808338 2.507221 3.089915 46 H 4.294064 7.284433 6.152541 2.665224 3.062199 47 H 4.448210 8.523822 6.767982 3.942076 2.518462 48 H 3.120810 7.771677 5.644160 3.757191 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269449 8.879618 10.194087 7.491505 5.571834 42 H 11.068989 12.228252 13.945838 11.707597 9.593810 43 H 9.642435 11.080586 13.085192 11.601556 9.275533 44 H 5.970007 7.005045 8.972233 8.267564 6.075677 45 H 4.825183 5.458140 7.269083 6.604428 4.537524 46 H 5.807206 6.869169 8.447656 6.360169 4.012865 47 H 5.387724 6.975032 8.873082 7.526386 5.129146 48 H 6.710001 8.108902 9.924226 8.078554 5.684996 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941256 4.488309 0.000000 45 H 4.550863 7.162898 6.057594 1.779488 0.000000 46 H 3.532102 6.495035 6.137278 4.755940 4.368282 47 H 4.903768 6.924686 6.030562 4.929586 4.843698 48 H 3.521076 5.198992 4.637160 4.447566 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368843 0.0723248 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239687913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000053 0.000024 -0.000021 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3133 815. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000004435 -0.000002162 2 9 -0.000001218 -0.000001825 -0.000000595 3 9 0.000002073 0.000004335 0.000001438 4 8 0.000000839 0.000001095 0.000000331 5 7 -0.000003237 0.000001487 0.000001434 6 7 -0.000002702 0.000001781 0.000001705 7 7 -0.000003862 0.000002883 0.000002885 8 7 0.000000732 -0.000001199 -0.000000822 9 7 0.000001177 0.000001743 0.000000350 10 6 -0.000003682 0.000003688 0.000002896 11 6 -0.000004112 0.000001514 0.000002132 12 6 -0.000001820 -0.000000598 0.000000278 13 6 -0.000000515 0.000000130 0.000000112 14 6 0.000001409 -0.000001315 -0.000000978 15 6 0.000002694 -0.000001155 -0.000001359 16 6 0.000000532 -0.000002446 -0.000001233 17 6 -0.000000028 -0.000004080 -0.000001861 18 6 0.000000445 -0.000002225 -0.000001247 19 6 0.000001227 0.000000823 0.000000212 20 6 0.000000584 -0.000001442 -0.000000820 21 6 -0.000000127 -0.000002243 -0.000001130 22 6 0.000000100 -0.000001489 -0.000000828 23 6 0.000000920 0.000000198 -0.000000114 24 6 0.000001562 0.000001055 -0.000000010 25 6 0.000001498 0.000000145 -0.000000385 26 6 0.000000305 0.000000580 0.000000118 27 6 0.000001157 0.000002105 0.000000828 28 6 0.000000825 0.000002909 0.000001136 29 6 0.000000806 0.000001825 0.000000538 30 6 -0.000000239 0.000000189 0.000000352 31 6 -0.000000502 -0.000000255 -0.000000175 32 1 -0.000004058 0.000004245 0.000003338 33 1 -0.000003497 0.000001478 0.000001695 34 1 0.000000631 0.000000938 0.000000193 35 1 0.000000352 -0.000002448 -0.000001362 36 1 -0.000000241 -0.000004920 -0.000002319 37 1 -0.000000910 -0.000003436 -0.000001424 38 1 -0.000000558 -0.000002063 -0.000000822 39 1 0.000002409 0.000002230 0.000000368 40 1 0.000002101 0.000000820 -0.000000276 41 1 0.000001479 0.000003085 0.000001009 42 1 0.000000685 0.000002326 0.000000972 43 1 -0.000000784 -0.000000582 -0.000000041 44 1 -0.000002704 -0.000001248 0.000000093 45 1 -0.000002214 -0.000000807 0.000000331 46 1 0.000003570 -0.000000212 -0.000001156 47 1 0.000003561 -0.000002333 -0.000002221 48 1 0.000003180 -0.000000850 -0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000093 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 44 DE= 5.64D-11 DEPred=-4.19D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00140 0.00275 0.00295 0.00391 0.00694 Eigenvalues --- 0.01004 0.01060 0.01267 0.01407 0.01640 Eigenvalues --- 0.01654 0.01816 0.01907 0.02100 0.02106 Eigenvalues --- 0.02153 0.02161 0.02191 0.02196 0.02204 Eigenvalues --- 0.02211 0.02221 0.02223 0.02228 0.02237 Eigenvalues --- 0.02253 0.02263 0.02273 0.02293 0.02447 Eigenvalues --- 0.02479 0.02552 0.02818 0.03550 0.04576 Eigenvalues --- 0.04884 0.05049 0.05341 0.05488 0.05567 Eigenvalues --- 0.05676 0.05958 0.06514 0.06985 0.07212 Eigenvalues --- 0.07772 0.08203 0.08639 0.09484 0.12705 Eigenvalues --- 0.15277 0.15442 0.15893 0.15964 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16027 0.16031 0.16169 0.16816 0.17436 Eigenvalues --- 0.18949 0.19748 0.21773 0.22004 0.22016 Eigenvalues --- 0.22683 0.22970 0.23411 0.23665 0.24187 Eigenvalues --- 0.24602 0.24733 0.24885 0.24980 0.24992 Eigenvalues --- 0.25172 0.25604 0.25985 0.26813 0.27601 Eigenvalues --- 0.28766 0.29170 0.29605 0.30654 0.32367 Eigenvalues --- 0.33320 0.33588 0.34302 0.34567 0.34589 Eigenvalues --- 0.34667 0.34760 0.35032 0.35386 0.35488 Eigenvalues --- 0.35501 0.35547 0.35550 0.35583 0.35714 Eigenvalues --- 0.35772 0.35943 0.36261 0.36427 0.36952 Eigenvalues --- 0.38849 0.39409 0.40273 0.42516 0.42617 Eigenvalues --- 0.43012 0.43866 0.45804 0.46027 0.46667 Eigenvalues --- 0.46935 0.47206 0.47400 0.47742 0.48063 Eigenvalues --- 0.48326 0.49277 0.50262 0.50757 0.52450 Eigenvalues --- 0.52982 0.53840 0.54362 0.56856 0.59993 Eigenvalues --- 0.64825 0.68233 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.35108684D-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: 0.58966 0.41034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 0.00000 -0.00000 1.88895 A33 1.91497 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89485 -0.00000 -0.00000 0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13176 -0.00000 -0.00000 0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A50 2.08094 0.00000 -0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 -0.00000 0.00000 0.00000 2.08770 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-0.00170 D116 3.13827 -0.00000 -0.00000 0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.384795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964109 7.929952 6.648886 2 9 0 -2.037575 10.789924 2.893214 3 9 0 2.327148 9.578280 -0.075639 4 8 0 1.106925 8.410608 4.411576 5 7 0 1.141249 11.148683 5.065993 6 7 0 2.166190 10.869333 5.895508 7 7 0 2.746612 12.497994 4.439403 8 7 0 -0.478317 7.356335 6.487916 9 7 0 3.707261 4.247005 12.059633 10 6 0 3.101853 11.703124 5.483606 11 6 0 1.508000 12.114922 4.202001 12 6 0 -0.087019 10.386191 5.128827 13 6 0 -0.047948 9.169280 4.169091 14 6 0 -1.327986 8.296892 4.356262 15 6 0 -1.292864 7.067513 3.438573 16 6 0 -1.457406 7.851002 5.789337 17 6 0 -2.195844 7.247676 8.025654 18 6 0 -0.874413 7.014075 7.765974 19 6 0 2.936625 4.718667 11.336186 20 6 0 0.109131 6.433435 8.698341 21 6 0 -0.140599 6.390747 10.075615 22 6 0 0.781079 5.827114 10.943560 23 6 0 1.976452 5.303301 10.438311 24 6 0 2.241951 5.350182 9.066000 25 6 0 1.311243 5.912867 8.205217 26 6 0 0.046136 9.669475 2.732557 27 6 0 1.161518 9.374760 1.949904 28 6 0 1.245203 9.874594 0.659133 29 6 0 0.256641 10.669350 0.100954 30 6 0 -0.860706 10.970351 0.873266 31 6 0 -0.943756 10.468649 2.161016 32 1 0 4.072702 11.744288 5.955824 33 1 0 0.845877 12.498916 3.437773 34 1 0 1.017194 8.018952 5.297472 35 1 0 -2.197834 8.911687 4.109461 36 1 0 -2.752752 7.038247 8.926577 37 1 0 -1.053507 6.817934 10.477060 38 1 0 0.588017 5.797025 12.009904 39 1 0 3.171653 4.944601 8.683168 40 1 0 1.506349 5.947793 7.139664 41 1 0 1.959991 8.766598 2.354916 42 1 0 0.366806 11.039874 -0.911007 43 1 0 -1.666942 11.587367 0.494298 44 1 0 -0.928749 11.038040 4.887274 45 1 0 -0.183400 10.043599 6.160898 46 1 0 -0.398648 6.477197 3.647664 47 1 0 -2.175068 6.444797 3.602909 48 1 0 -1.273724 7.373812 2.390229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810715 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670106 4.225452 4.794529 0.000000 5 N 5.451582 3.867117 5.505352 2.815404 0.000000 6 N 5.960495 5.166402 6.111245 3.060952 1.347826 7 N 7.639447 5.310051 5.393170 4.404097 2.188708 8 N 2.556190 5.209866 7.475823 2.817032 4.361968 9 N 9.345986 12.642633 13.326366 9.087910 10.155225 10 C 7.238135 5.827330 6.001694 3.996204 2.079849 11 C 6.595527 4.004952 5.040213 3.731853 1.347073 12 C 4.076927 2.994266 5.793737 2.417205 1.447061 13 C 4.023594 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438193 3.838432 15 C 3.720614 3.835147 5.635434 2.917126 5.022883 16 C 1.736436 4.166700 7.190569 2.964317 4.260391 17 C 1.717912 6.238149 9.566614 5.032121 5.925676 18 C 2.540383 6.273258 8.849635 4.138597 5.333646 19 C 8.191568 11.527645 12.418416 8.057819 9.158811 20 C 3.985552 7.568807 9.580834 4.825055 6.040926 21 C 4.699343 8.633548 10.922366 6.141456 7.026905 22 C 6.073927 9.868251 11.742416 7.031887 7.936915 23 C 6.757824 10.155980 11.355245 6.836151 7.982973 24 C 6.292909 9.274072 10.072420 5.684905 7.129812 25 C 4.976890 7.950952 9.112622 4.546665 6.107159 26 C 5.236902 2.371300 3.619019 2.351410 2.971911 27 C 6.417842 3.623081 2.345834 2.644315 3.585697 28 C 7.574766 4.074994 1.341006 4.030286 4.588521 29 C 7.794417 3.615893 2.347044 4.940280 5.065956 30 C 6.857559 2.344731 3.605647 4.789937 4.649579 31 C 5.537850 1.354906 4.061304 3.675030 3.639860 32 H 8.034065 6.901150 6.642070 4.721648 3.120891 33 H 6.760374 3.395805 4.802952 4.210784 2.135760 34 H 4.205355 4.773925 5.746112 0.972757 3.140731 35 H 2.828367 2.243372 6.199586 3.356156 4.131414 36 H 2.455134 7.140590 10.644108 6.096368 6.852958 37 H 4.420622 8.617414 11.419623 6.632810 7.269938 38 H 6.775507 10.720859 12.782129 8.051998 8.784317 39 H 7.120266 9.737937 9.944892 5.875610 7.463051 40 H 4.914754 7.351052 8.118789 3.696952 5.610942 41 H 6.586722 4.512665 2.588674 2.254839 3.700622 42 H 8.827150 4.507285 2.583996 5.982534 6.027946 43 H 7.275869 2.555011 4.507107 5.755971 5.383194 44 H 4.111712 2.295067 6.112468 3.357627 2.080643 45 H 3.526751 3.830499 6.738973 2.718773 2.043214 46 H 4.207067 4.674921 5.559646 2.566786 5.119153 47 H 3.479403 4.404850 6.604573 3.910221 5.938444 48 H 4.615501 3.536423 4.889423 3.290635 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436837 6.405718 0.000000 9 N 9.177503 11.272514 7.630926 0.000000 10 C 1.319218 1.359549 5.720212 9.960138 0.000000 11 C 2.202878 1.318052 5.640480 11.335045 2.086254 12 C 2.428617 3.600622 3.343690 10.006110 3.468298 13 C 3.282240 4.354648 2.974716 10.029508 4.250830 14 C 4.603911 5.853078 2.480028 10.054712 5.700596 15 C 5.696965 6.841721 3.169448 10.357567 6.707054 16 C 4.717207 6.410196 1.300509 8.887024 5.976550 17 C 6.056505 8.053254 2.307887 7.753945 7.374185 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247742 10.398060 6.490365 1.157463 9.113871 20 C 5.636006 7.865986 2.466336 5.387514 6.860068 21 C 6.546167 8.797802 3.730682 4.830941 7.734428 22 C 7.268104 9.521976 4.876203 3.507835 8.350125 23 C 7.187056 9.399130 5.083941 2.596179 8.171497 24 C 6.365437 8.529437 4.251003 3.510836 7.343899 25 C 5.534640 7.720461 2.869712 4.834514 6.643833 26 C 3.992311 4.266897 4.441666 11.393041 4.587091 27 C 4.337154 4.297059 5.230359 11.618145 4.655451 28 C 5.409006 4.840134 6.579275 12.950015 5.483266 29 C 6.104361 5.325977 7.232532 14.005831 6.175505 30 C 5.864743 5.297525 6.688171 13.827672 6.123240 31 C 4.876345 4.788329 5.350252 12.582664 5.378706 32 H 2.098565 2.150842 6.344212 9.674672 1.080385 33 H 3.230979 2.148501 6.123969 12.272654 3.147721 34 H 3.130897 4.877395 2.023060 8.197004 4.237166 35 H 5.105590 6.117026 3.321582 10.946901 6.145493 36 H 6.932574 8.954695 3.349821 7.703171 8.239631 37 H 6.911650 9.119062 4.066201 5.637298 8.128142 38 H 8.099678 10.338037 5.836169 3.483493 9.153903 39 H 6.624534 8.674326 4.894678 3.489131 7.477947 40 H 5.119069 7.192690 2.519457 5.651795 6.197741 41 H 4.123081 4.345937 5.001587 10.847175 4.440240 42 H 7.042408 6.034607 8.308234 15.017963 6.986520 43 H 6.661947 5.989370 7.432222 14.714617 6.902753 44 H 3.259393 3.979991 4.039789 10.911163 4.128402 45 H 2.504564 4.191964 2.723106 9.139629 3.742410 46 H 5.560760 6.838823 2.974267 9.622551 6.552442 47 H 6.609012 7.846263 3.468880 10.533198 7.683288 48 H 6.028155 6.827844 4.174209 11.317443 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956588 2.519846 1.506411 2.483349 17 C 7.213103 4.763299 4.814467 3.913882 4.678583 18 C 6.663065 4.352666 4.273818 3.671170 4.347914 19 C 10.375074 8.932780 8.948904 8.928043 9.261638 20 C 7.379241 5.329558 5.293734 4.938768 5.480219 21 C 8.365607 6.359021 6.528081 6.144451 6.770232 22 C 9.247355 7.439752 7.599394 7.344417 7.884457 23 C 9.247118 7.634416 7.638528 7.541368 7.924469 24 C 8.364142 6.803442 6.618826 6.603725 6.863824 25 C 7.384438 5.606241 5.361150 5.240569 5.552970 26 C 3.205701 2.504700 1.524033 2.531524 3.010247 27 C 3.563773 3.561936 2.535709 3.626291 3.682867 28 C 4.200005 4.691984 3.806509 4.772757 4.695399 29 C 4.524839 5.047553 4.346576 5.123207 5.149164 30 C 4.242792 4.364588 3.842772 4.415540 4.690384 31 C 3.589838 3.090096 2.554055 3.111795 3.649898 32 H 3.129051 4.453273 5.177145 6.603831 7.549707 33 H 1.081621 2.862440 3.524234 4.819368 5.837324 34 H 4.268245 2.617546 1.931586 2.542243 3.114018 35 H 4.899233 2.769261 2.166084 1.093398 2.161027 36 H 8.139303 5.721692 5.872898 4.949942 5.678936 37 H 8.602079 6.501550 6.806647 6.302922 7.046977 38 H 10.085908 8.298515 8.558908 8.276391 8.866768 39 H 8.617546 7.270707 6.970698 7.085670 7.207249 40 H 6.831057 5.126565 4.649529 4.615089 4.773619 41 H 3.850622 3.808925 2.735909 3.877731 3.826521 42 H 5.347981 6.092032 5.429414 6.175791 6.119886 43 H 4.909749 5.041610 4.687472 5.084966 5.407196 44 H 2.750822 1.091679 2.187204 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760032 4.183186 46 H 5.977168 4.191800 2.764451 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171483 1.092275 48 H 5.787800 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724372 1.399728 26 C 3.861526 6.237664 5.764881 10.338659 6.787231 27 C 4.890996 7.260241 6.598827 10.626970 7.436418 28 C 6.141499 8.544421 7.948744 11.976809 8.818225 29 C 6.575618 8.973483 8.566963 12.993205 9.585395 30 C 5.852704 8.172977 7.947436 12.766204 9.097032 31 C 4.503401 6.807082 6.584409 11.502321 7.754234 32 H 6.765167 7.987389 7.079937 8.921790 7.171922 33 H 5.695442 7.607643 7.195568 11.282218 8.062656 34 H 2.528593 4.285026 3.268250 7.144380 3.860615 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738431 2.724066 4.589790 2.159492 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636228 2.672974 3.405275 40 H 3.772192 4.022550 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354898 9.899635 7.007736 42 H 7.641418 10.040510 9.645604 14.019821 10.659514 43 H 6.483962 8.708270 8.626724 13.635190 9.850064 44 H 3.354162 5.081517 4.947945 9.821612 6.066615 45 H 2.562933 3.917196 3.497397 8.054382 4.422383 46 H 2.755916 4.794825 4.180319 8.563285 5.076327 47 H 2.696835 4.495077 4.398510 9.429342 5.584005 48 H 3.437352 5.711762 5.402545 10.237528 6.526015 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043968 9.095299 9.064670 7.974359 6.757411 27 C 8.753686 9.675556 9.449548 8.246417 7.150948 28 C 10.135470 11.061960 10.819601 9.598918 8.523087 29 C 10.860851 11.886312 11.773410 10.611647 9.455971 30 C 10.304103 11.426250 11.474102 10.408346 9.168043 31 C 8.939531 10.082261 10.184402 9.166583 7.897628 32 H 7.961468 8.409831 8.122393 7.342305 6.833073 33 H 9.074348 10.042608 10.102604 9.204909 8.143778 34 H 5.179013 6.061206 5.892636 4.777464 3.602365 35 H 6.795759 8.068050 8.396395 7.547402 6.171042 36 H 2.926241 4.245354 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153972 8.794087 7.535917 6.541457 42 H 11.940590 12.956669 12.818200 11.637415 10.501604 43 H 11.006189 12.180329 12.314512 11.298495 10.026355 44 H 7.009807 8.170427 8.493612 7.737365 6.503361 45 H 5.354453 6.448475 6.740300 6.029105 4.845218 46 H 6.433709 7.419196 7.289172 6.131990 4.900356 47 H 6.785123 7.937600 8.078419 7.110105 5.798150 48 H 7.830424 8.931627 8.923132 7.811592 6.529203 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489722 6.288517 7.070878 7.125299 33 H 3.023682 3.474728 3.842834 3.850828 3.438842 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061892 36 H 7.288554 8.333952 9.611406 10.006647 9.159536 37 H 8.325733 9.173663 10.536552 11.145110 10.464827 38 H 10.067705 10.692647 12.078844 12.871381 12.364741 39 H 8.216025 8.306852 9.612553 10.720281 10.656648 40 H 5.950272 6.228693 7.581902 8.567281 8.372382 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108038 5.410791 46 H 3.350506 3.703023 4.814132 5.530163 5.300869 47 H 4.011210 4.738134 5.668119 6.001978 5.446020 48 H 2.670072 3.182465 3.949126 4.294574 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862889 4.853649 0.000000 35 H 2.791645 7.124066 4.752216 3.541857 0.000000 36 H 7.798265 8.806760 8.537915 5.323972 5.198299 37 H 9.082750 8.425471 9.242985 5.705995 6.799971 38 H 11.007770 9.174141 10.884083 7.083636 8.937510 39 H 9.486314 7.381466 9.486363 5.055320 8.092463 40 H 7.157380 6.448798 7.553637 2.814719 5.629189 41 H 3.371398 5.128033 4.042775 3.179068 4.515195 42 H 3.388392 7.834745 4.611963 6.934997 6.025916 43 H 2.133653 7.924418 3.976082 6.558098 4.528853 44 H 2.785124 5.162858 2.717445 3.615225 2.595564 45 H 4.093637 4.587898 3.808333 2.507215 3.089913 46 H 4.294060 7.284424 6.152560 2.665236 3.062199 47 H 4.448210 8.523816 6.767993 3.942085 2.518463 48 H 3.120807 7.771666 5.644178 3.757202 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288177 4.957762 4.297554 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269453 8.879622 10.194090 7.491498 5.571827 42 H 11.068998 12.228252 13.945836 11.707592 9.593808 43 H 9.642447 11.080583 13.085186 11.601548 9.275530 44 H 5.970033 7.005039 8.972217 8.267533 6.075655 45 H 4.825214 5.458137 7.269068 6.604393 4.537495 46 H 5.807194 6.869177 8.447675 6.360205 4.012898 47 H 5.387702 6.975032 8.873095 7.526422 5.129179 48 H 6.709990 8.108905 9.924237 8.078584 5.685021 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941257 4.488310 0.000000 45 H 4.550863 7.162900 6.057596 1.779488 0.000000 46 H 3.532100 6.495030 6.137273 4.755936 4.368283 47 H 4.903769 6.924687 6.030562 4.929583 4.843699 48 H 3.521081 5.198991 4.637156 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239394764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000035 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3590 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2428 2170. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 -0.000004292 -0.000002135 2 9 -0.000001205 -0.000001904 -0.000000566 3 9 0.000001951 0.000004369 0.000001532 4 8 0.000000728 0.000001345 0.000000447 5 7 -0.000002934 0.000001082 0.000001363 6 7 -0.000002993 0.000002144 0.000002137 7 7 -0.000004214 0.000003227 0.000002755 8 7 0.000000746 -0.000001390 -0.000001020 9 7 0.000001244 0.000001596 0.000000405 10 6 -0.000003840 0.000003200 0.000002747 11 6 -0.000003353 0.000001914 0.000001829 12 6 -0.000002150 -0.000000459 0.000000423 13 6 0.000000036 0.000000035 -0.000000069 14 6 0.000000843 -0.000001611 -0.000000995 15 6 0.000002932 -0.000001219 -0.000001512 16 6 0.000000566 -0.000002200 -0.000001337 17 6 0.000000064 -0.000003884 -0.000001937 18 6 0.000000445 -0.000002315 -0.000001051 19 6 0.000001386 0.000000845 0.000000399 20 6 0.000000656 -0.000001440 -0.000000944 21 6 -0.000000160 -0.000002190 -0.000001115 22 6 -0.000000194 -0.000001343 -0.000000634 23 6 0.000000858 0.000000199 -0.000000309 24 6 0.000001691 0.000000979 -0.000000283 25 6 0.000001410 0.000000215 -0.000000358 26 6 0.000000251 0.000000624 0.000000212 27 6 0.000000922 0.000002288 0.000000856 28 6 0.000001256 0.000002756 0.000001047 29 6 0.000000545 0.000001846 0.000000705 30 6 -0.000000311 0.000000242 0.000000201 31 6 -0.000000321 -0.000000397 0.000000044 32 1 -0.000004126 0.000004283 0.000003342 33 1 -0.000003523 0.000001277 0.000001741 34 1 0.000000712 0.000000859 0.000000205 35 1 0.000000337 -0.000002533 -0.000001314 36 1 -0.000000241 -0.000004897 -0.000002315 37 1 -0.000000870 -0.000003449 -0.000001407 38 1 -0.000000541 -0.000002065 -0.000000779 39 1 0.000002426 0.000002168 0.000000363 40 1 0.000002093 0.000000777 -0.000000235 41 1 0.000001512 0.000003066 0.000001014 42 1 0.000000705 0.000002337 0.000000893 43 1 -0.000000772 -0.000000590 -0.000000077 44 1 -0.000002623 -0.000001289 0.000000200 45 1 -0.000002172 -0.000000869 0.000000216 46 1 0.000003456 -0.000000211 -0.000001167 47 1 0.000003543 -0.000002317 -0.000002199 48 1 0.000003139 -0.000000811 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004897 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000071 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 45 DE= -9.64D-11 DEPred=-3.38D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00104 0.00242 0.00314 0.00438 0.00691 Eigenvalues --- 0.01006 0.01031 0.01272 0.01410 0.01641 Eigenvalues --- 0.01663 0.01818 0.01905 0.02100 0.02117 Eigenvalues --- 0.02153 0.02162 0.02191 0.02198 0.02203 Eigenvalues --- 0.02211 0.02217 0.02225 0.02229 0.02238 Eigenvalues --- 0.02257 0.02266 0.02274 0.02299 0.02438 Eigenvalues --- 0.02472 0.02546 0.02813 0.03541 0.04593 Eigenvalues --- 0.04934 0.05215 0.05344 0.05503 0.05579 Eigenvalues --- 0.05682 0.05949 0.06505 0.06829 0.07476 Eigenvalues --- 0.07908 0.08218 0.08616 0.09549 0.12796 Eigenvalues --- 0.15428 0.15597 0.15926 0.15977 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16051 0.16156 0.16783 0.17985 Eigenvalues --- 0.19035 0.19692 0.21669 0.22016 0.22274 Eigenvalues --- 0.22961 0.23079 0.23506 0.23688 0.24188 Eigenvalues --- 0.24594 0.24777 0.24932 0.24959 0.24989 Eigenvalues --- 0.25189 0.25693 0.25987 0.27171 0.27585 Eigenvalues --- 0.28770 0.29157 0.29608 0.30738 0.32546 Eigenvalues --- 0.33236 0.33563 0.34414 0.34584 0.34614 Eigenvalues --- 0.34668 0.34776 0.35033 0.35386 0.35489 Eigenvalues --- 0.35504 0.35547 0.35564 0.35584 0.35716 Eigenvalues --- 0.35789 0.35953 0.36282 0.36440 0.36979 Eigenvalues --- 0.38896 0.39410 0.40447 0.42514 0.42830 Eigenvalues --- 0.43100 0.43760 0.45805 0.46032 0.46683 Eigenvalues --- 0.46938 0.47285 0.47393 0.47725 0.48054 Eigenvalues --- 0.48336 0.49116 0.50323 0.50675 0.52815 Eigenvalues --- 0.53110 0.53813 0.54376 0.56810 0.60137 Eigenvalues --- 0.64857 0.68214 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.03808839D-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: 0.50088 0.49912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 -0.00000 2.63562 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -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 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.992715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964106 7.929962 6.648891 2 9 0 -2.037579 10.789921 2.893207 3 9 0 2.327148 9.578274 -0.075637 4 8 0 1.106924 8.410617 4.411582 5 7 0 1.141246 11.148689 5.065994 6 7 0 2.166174 10.869351 5.895529 7 7 0 2.746622 12.497982 4.439402 8 7 0 -0.478317 7.356339 6.487918 9 7 0 3.707264 4.246991 12.059624 10 6 0 3.101846 11.703130 5.483624 11 6 0 1.508013 12.114910 4.201989 12 6 0 -0.087025 10.386200 5.128823 13 6 0 -0.047950 9.169286 4.169092 14 6 0 -1.327987 8.296895 4.356264 15 6 0 -1.292864 7.067516 3.438577 16 6 0 -1.457406 7.851008 5.789340 17 6 0 -2.195841 7.247684 8.025658 18 6 0 -0.874411 7.014080 7.765976 19 6 0 2.936627 4.718656 11.336179 20 6 0 0.109132 6.433436 8.698341 21 6 0 -0.140598 6.390739 10.075614 22 6 0 0.781080 5.827102 10.943557 23 6 0 1.976455 5.303295 10.438306 24 6 0 2.241954 5.350185 9.065996 25 6 0 1.311247 5.912874 8.205215 26 6 0 0.046134 9.669475 2.732556 27 6 0 1.161517 9.374759 1.949905 28 6 0 1.245203 9.874588 0.659132 29 6 0 0.256641 10.669341 0.100950 30 6 0 -0.860708 10.970344 0.873260 31 6 0 -0.943759 10.468646 2.161012 32 1 0 4.072688 11.744301 5.955856 33 1 0 0.845902 12.498892 3.437744 34 1 0 1.017190 8.018959 5.297476 35 1 0 -2.197836 8.911689 4.109463 36 1 0 -2.752749 7.038257 8.926582 37 1 0 -1.053508 6.817921 10.477061 38 1 0 0.588016 5.797006 12.009901 39 1 0 3.171658 4.944608 8.683162 40 1 0 1.506354 5.947806 7.139662 41 1 0 1.959990 8.766599 2.354920 42 1 0 0.366806 11.039863 -0.911012 43 1 0 -1.666945 11.587357 0.494289 44 1 0 -0.928753 11.038050 4.887265 45 1 0 -0.183410 10.043611 6.160895 46 1 0 -0.398646 6.477203 3.647667 47 1 0 -2.175065 6.444798 3.602917 48 1 0 -1.273727 7.373813 2.390233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810716 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670104 4.225452 4.794529 0.000000 5 N 5.451577 3.867123 5.505355 2.815399 0.000000 6 N 5.960481 5.166408 6.111269 3.060961 1.347826 7 N 7.639442 5.310063 5.393166 4.404082 2.188708 8 N 2.556190 5.209869 7.475820 2.817031 4.361969 9 N 9.345987 12.642640 13.326359 9.087909 10.155232 10 C 7.238123 5.827340 6.001713 3.996202 2.079849 11 C 6.595527 4.004962 5.040197 3.731834 1.347073 12 C 4.076924 2.994266 5.793737 2.417204 1.447061 13 C 4.023593 2.865827 4.881198 1.402894 2.477228 14 C 2.840364 2.976446 5.885890 2.438193 3.838431 15 C 3.720616 3.835144 5.635432 2.917128 5.022882 16 C 1.736436 4.166701 7.190568 2.964316 4.260390 17 C 1.717912 6.238152 9.566612 5.032118 5.925673 18 C 2.540383 6.273262 8.849632 4.138595 5.333646 19 C 8.191569 11.527652 12.418410 8.057818 9.158818 20 C 3.985553 7.568811 9.580830 4.825053 6.040929 21 C 4.699344 8.633557 10.922365 6.141456 7.026913 22 C 6.073927 9.868259 11.742413 7.031887 7.936924 23 C 6.757824 10.155986 11.355239 6.836150 7.982979 24 C 6.292910 9.274074 10.072411 5.684902 7.129813 25 C 4.976890 7.950953 9.112614 4.546660 6.107158 26 C 5.236901 2.371300 3.619019 2.351410 2.971914 27 C 6.417841 3.623081 2.345834 2.644315 3.585700 28 C 7.574765 4.074994 1.341005 4.030286 4.588525 29 C 7.794418 3.615893 2.347044 4.940280 5.065961 30 C 6.857560 2.344731 3.605647 4.789937 4.649585 31 C 5.537850 1.354906 4.061305 3.675030 3.639865 32 H 8.034050 6.901160 6.642100 4.721651 3.120891 33 H 6.760381 3.395815 4.802911 4.210759 2.135760 34 H 4.205350 4.773924 5.746112 0.972757 3.140730 35 H 2.828366 2.243372 6.199587 3.356156 4.131415 36 H 2.455134 7.140593 10.644106 6.096365 6.852955 37 H 4.420623 8.617426 11.419625 6.632812 7.269949 38 H 6.775507 10.720870 12.782128 8.051999 8.784329 39 H 7.120266 9.737936 9.944879 5.875605 7.463049 40 H 4.914755 7.351049 8.118778 3.696945 5.610935 41 H 6.586720 4.512665 2.588674 2.254840 3.700624 42 H 8.827151 4.507285 2.583996 5.982534 6.027951 43 H 7.275871 2.555011 4.507107 5.755971 5.383200 44 H 4.111715 2.295066 6.112466 3.357627 2.080644 45 H 3.526744 3.830496 6.738975 2.718773 2.043213 46 H 4.207071 4.674917 5.559640 2.566788 5.119151 47 H 3.479405 4.404849 6.604571 3.910222 5.938443 48 H 4.615502 3.536418 4.889424 3.290640 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436836 6.405712 0.000000 9 N 9.177509 11.272509 7.630926 0.000000 10 C 1.319218 1.359549 5.720207 9.960136 0.000000 11 C 2.202878 1.318052 5.640477 11.335046 2.086254 12 C 2.428616 3.600623 3.343697 10.006123 3.468297 13 C 3.282247 4.354644 2.974718 10.029511 4.250832 14 C 4.603914 5.853075 2.480027 10.054712 5.700596 15 C 5.696973 6.841715 3.169445 10.357561 6.707057 16 C 4.717202 6.410191 1.300509 8.887024 5.976544 17 C 6.056492 8.053248 2.307886 7.753946 7.374172 18 C 5.254222 7.365539 1.381110 6.861773 6.557968 19 C 8.247746 10.398055 6.490366 1.157463 9.113867 20 C 5.636002 7.865980 2.466336 5.387514 6.860059 21 C 6.546165 8.797803 3.730683 4.830941 7.734424 22 C 7.268105 9.521977 4.876204 3.507835 8.350122 23 C 7.187058 9.399124 5.083941 2.596179 8.171491 24 C 6.365438 8.529423 4.251002 3.510837 7.343889 25 C 5.534638 7.720447 2.869710 4.834514 6.643822 26 C 3.992326 4.266897 4.441666 11.393042 4.587102 27 C 4.337175 4.297055 5.230357 11.618143 4.655466 28 C 5.409028 4.840134 6.579274 12.950011 5.483285 29 C 6.104380 5.325984 7.232531 14.005829 6.175524 30 C 5.864758 5.297535 6.688172 13.827674 6.123256 31 C 4.876357 4.788338 5.350253 12.582667 5.378719 32 H 2.098565 2.150842 6.344206 9.674666 1.080385 33 H 3.230979 2.148501 6.123967 12.272655 3.147721 34 H 3.130904 4.877384 2.023057 8.197004 4.237164 35 H 5.105590 6.117027 3.321582 10.946902 6.145494 36 H 6.932558 8.954689 3.349821 7.703173 8.239616 37 H 6.911648 9.119069 4.066203 5.637298 8.128140 38 H 8.099680 10.338042 5.836170 3.483493 9.153903 39 H 6.624536 8.674308 4.894676 3.489131 7.477936 40 H 5.119066 7.192668 2.519455 5.651796 6.197726 41 H 4.123104 4.345926 5.001584 10.847169 4.440252 42 H 7.042428 6.034614 8.308234 15.017961 6.986540 43 H 6.661960 5.989384 7.432223 14.714620 6.902770 44 H 3.259390 3.979996 4.039799 10.911180 4.128402 45 H 2.504558 4.191964 2.723114 9.139647 3.742406 46 H 5.560769 6.838812 2.974265 9.622544 6.552443 47 H 6.609016 7.846258 3.468875 10.533188 7.683288 48 H 6.028167 6.827841 4.174207 11.317438 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331487 1.550319 0.000000 14 C 4.758564 2.549907 1.560319 0.000000 15 C 5.822705 3.914670 2.549686 1.534522 0.000000 16 C 5.430861 2.956590 2.519846 1.506410 2.483349 17 C 7.213104 4.763301 4.814467 3.913881 4.678583 18 C 6.663064 4.352672 4.273819 3.671170 4.347912 19 C 10.375075 8.932793 8.948907 8.928043 9.261633 20 C 7.379241 5.329566 5.293736 4.938768 5.480215 21 C 8.365616 6.359034 6.528086 6.144452 6.770229 22 C 9.247362 7.439766 7.599399 7.344418 7.884453 23 C 9.247118 7.634428 7.638530 7.541367 7.924464 24 C 8.364134 6.803449 6.618826 6.603723 6.863819 25 C 7.384429 5.606246 5.361149 5.240567 5.552965 26 C 3.205694 2.504700 1.524033 2.531524 3.010245 27 C 3.563758 3.561936 2.535709 3.626291 3.682865 28 C 4.199993 4.691984 3.806509 4.772756 4.695397 29 C 4.524834 5.047552 4.346576 5.123206 5.149162 30 C 4.242794 4.364588 3.842772 4.415540 4.690381 31 C 3.589841 3.090096 2.554055 3.111794 3.649895 32 H 3.129051 4.453272 5.177150 6.603832 7.549712 33 H 1.081621 2.862441 3.524219 4.819362 5.837308 34 H 4.268233 2.617549 1.931586 2.542241 3.114017 35 H 4.899235 2.769260 2.166084 1.093398 2.161027 36 H 8.139305 5.721693 5.872898 4.949942 5.678936 37 H 8.602094 6.501566 6.806654 6.302925 7.046974 38 H 10.085921 8.298531 8.558914 8.276392 8.866763 39 H 8.617532 7.270712 6.970696 7.085667 7.207243 40 H 6.831039 5.126565 4.649525 4.615086 4.773615 41 H 3.850601 3.808926 2.735909 3.877731 3.826520 42 H 5.347977 6.092031 5.429414 6.175791 6.119883 43 H 4.909756 5.041610 4.687472 5.084966 5.407193 44 H 2.750829 1.091679 2.187205 2.820510 4.242218 45 H 3.314892 1.091709 2.179466 2.760030 4.183186 46 H 5.977154 4.191800 2.764450 2.162653 1.091702 47 H 6.787793 4.714123 3.502572 2.171483 1.092275 48 H 5.787792 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724373 1.399728 26 C 3.861526 6.237664 5.764881 10.338660 6.787231 27 C 4.890995 7.260239 6.598825 10.626968 7.436416 28 C 6.141498 8.544420 7.948742 11.976806 8.818223 29 C 6.575617 8.973484 8.566963 12.993204 9.585394 30 C 5.852704 8.172978 7.947437 12.766206 9.097033 31 C 4.503402 6.807083 6.584411 11.502324 7.754236 32 H 6.765160 7.987371 7.079924 8.921782 7.171909 33 H 5.695442 7.607650 7.195571 11.282220 8.062659 34 H 2.528589 4.285022 3.268246 7.144380 3.860613 35 H 2.120205 4.255056 4.326946 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933985 37 H 4.817170 2.738430 2.724066 4.589790 2.159493 38 H 6.862802 5.072328 4.650898 2.670714 3.405995 39 H 6.184625 5.877628 4.636228 2.672975 3.405275 40 H 3.772190 4.022551 2.682769 4.600787 2.148847 41 H 4.930734 7.192726 6.354894 9.899630 7.007732 42 H 7.641418 10.040511 9.645604 14.019819 10.659513 43 H 6.483963 8.708273 8.626727 13.635193 9.850067 44 H 3.354169 5.081525 4.947956 9.821628 6.066627 45 H 2.562933 3.917196 3.497403 8.054399 4.422395 46 H 2.755917 4.794826 4.180318 8.563279 5.076324 47 H 2.696834 4.495075 4.398506 9.429333 5.583998 48 H 3.437351 5.711762 5.402544 10.237524 6.526012 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095302 9.064671 7.974356 6.757408 27 C 8.753686 9.675556 9.449545 8.246411 7.150942 28 C 10.135471 11.061960 10.819598 9.598911 8.523081 29 C 10.860854 11.886314 11.773409 10.611642 9.455966 30 C 10.304109 11.426255 11.474103 10.408344 9.168040 31 C 8.939537 10.082267 10.184405 9.166581 7.897626 32 H 7.961458 8.409821 8.122383 7.342293 6.833060 33 H 9.074361 10.042620 10.102606 9.204901 8.143768 34 H 5.179013 6.061206 5.892636 4.777462 3.602361 35 H 6.795761 8.068052 8.396396 7.547401 6.171040 36 H 2.926240 4.245354 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346633 9.153970 8.794082 7.535909 6.541449 42 H 11.940593 12.956671 12.818198 11.637410 10.501599 43 H 11.006196 12.180335 12.314515 11.298494 10.026353 44 H 7.009825 8.170445 8.493627 7.737375 6.503369 45 H 5.354468 6.448492 6.740316 6.029117 4.845228 46 H 6.433706 7.419191 7.289166 6.131984 4.900351 47 H 6.785115 7.937591 8.078410 7.110097 5.798143 48 H 7.830421 8.931624 8.923128 7.811587 6.529199 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559470 5.489744 6.288544 7.070904 7.125320 33 H 3.023660 3.474693 3.842798 3.850803 3.438831 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288553 8.333951 9.611405 10.006647 9.159537 37 H 8.325740 9.173666 10.536556 11.145116 10.464836 38 H 10.067710 10.692649 12.078846 12.871386 12.364748 39 H 8.216020 8.306843 9.612543 10.720273 10.656643 40 H 5.950265 6.228683 7.581892 8.567272 8.372375 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970371 4.894572 4.944686 4.015153 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350502 3.703017 4.814126 5.530157 5.300864 47 H 4.011209 4.738133 5.668118 6.001978 5.446020 48 H 2.670071 3.182465 3.949125 4.294572 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418167 0.000000 33 H 2.992462 4.162024 0.000000 34 H 4.436631 4.862890 4.853632 0.000000 35 H 2.791646 7.124067 4.752218 3.541855 0.000000 36 H 7.798266 8.806738 8.537925 5.323967 5.198299 37 H 9.082759 8.425462 9.243007 5.705996 6.799975 38 H 11.007778 9.174133 10.884101 7.083637 8.937513 39 H 9.486310 7.381454 9.486346 5.055317 8.092460 40 H 7.157374 6.448784 7.553617 2.814712 5.629186 41 H 3.371398 5.128054 4.042736 3.179068 4.515195 42 H 3.388392 7.834773 4.611939 6.934997 6.025917 43 H 2.133653 7.924439 3.976081 6.558098 4.528855 44 H 2.785122 5.162857 2.717457 3.615228 2.595565 45 H 4.093635 4.587892 3.808338 2.507219 3.089908 46 H 4.294055 7.284428 6.152537 2.665235 3.062199 47 H 4.448209 8.523818 6.767983 3.942083 2.518464 48 H 3.120803 7.771678 5.644160 3.757204 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269450 8.879622 10.194089 7.491488 5.571816 42 H 11.068998 12.228258 13.945841 11.707583 9.593798 43 H 9.642450 11.080594 13.085195 11.601544 9.275524 44 H 5.970040 7.005060 8.972239 8.267540 6.075658 45 H 4.825213 5.458154 7.269087 6.604403 4.537500 46 H 5.807196 6.869175 8.447670 6.360199 4.012894 47 H 5.387702 6.975025 8.873085 7.526414 5.129173 48 H 6.709990 8.108903 9.924234 8.078579 5.685018 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941254 4.488307 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532095 6.495024 6.137268 4.755938 4.368285 47 H 4.903768 6.924687 6.030561 4.929585 4.843697 48 H 3.521083 5.198989 4.637152 4.447562 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239391565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000015 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 -0.000004361 -0.000002118 2 9 -0.000001190 -0.000001897 -0.000000548 3 9 0.000001950 0.000004348 0.000001545 4 8 0.000000767 0.000001264 0.000000384 5 7 -0.000002841 0.000001166 0.000001378 6 7 -0.000003074 0.000001854 0.000001798 7 7 -0.000004149 0.000003264 0.000002822 8 7 0.000000846 -0.000001342 -0.000000762 9 7 0.000001268 0.000001636 0.000000435 10 6 -0.000003775 0.000003342 0.000002736 11 6 -0.000003599 0.000001805 0.000002085 12 6 -0.000001960 -0.000000338 0.000000440 13 6 -0.000000048 -0.000000032 0.000000125 14 6 0.000000970 -0.000001548 -0.000001084 15 6 0.000002885 -0.000001210 -0.000001458 16 6 0.000000613 -0.000002251 -0.000001224 17 6 0.000000055 -0.000003958 -0.000001929 18 6 0.000000452 -0.000002234 -0.000001368 19 6 0.000001021 0.000001022 0.000000040 20 6 0.000000556 -0.000001420 -0.000000845 21 6 -0.000000140 -0.000002233 -0.000001033 22 6 0.000000085 -0.000001465 -0.000000724 23 6 0.000000947 0.000000161 -0.000000172 24 6 0.000001680 0.000000962 0.000000017 25 6 0.000001554 0.000000148 -0.000000383 26 6 0.000000182 0.000000654 0.000000275 27 6 0.000001130 0.000002212 0.000000710 28 6 0.000001124 0.000002860 0.000000962 29 6 0.000000551 0.000001822 0.000000759 30 6 -0.000000181 0.000000220 0.000000163 31 6 -0.000000491 -0.000000250 -0.000000127 32 1 -0.000004092 0.000004240 0.000003323 33 1 -0.000003541 0.000001361 0.000001748 34 1 0.000000671 0.000000877 0.000000210 35 1 0.000000302 -0.000002506 -0.000001338 36 1 -0.000000242 -0.000004917 -0.000002331 37 1 -0.000000871 -0.000003454 -0.000001425 38 1 -0.000000557 -0.000002050 -0.000000849 39 1 0.000002374 0.000002217 0.000000358 40 1 0.000002083 0.000000785 -0.000000243 41 1 0.000001513 0.000003028 0.000001044 42 1 0.000000704 0.000002323 0.000000953 43 1 -0.000000747 -0.000000599 -0.000000036 44 1 -0.000002668 -0.000001307 0.000000167 45 1 -0.000002237 -0.000000866 0.000000246 46 1 0.000003501 -0.000000223 -0.000001152 47 1 0.000003535 -0.000002313 -0.000002201 48 1 0.000003145 -0.000000799 -0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000043 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 DE= 2.86D-11 DEPred=-1.99D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00129 0.00265 0.00326 0.00400 0.00692 Eigenvalues --- 0.00997 0.01010 0.01268 0.01402 0.01640 Eigenvalues --- 0.01660 0.01816 0.01911 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02191 0.02197 0.02204 Eigenvalues --- 0.02211 0.02220 0.02222 0.02228 0.02237 Eigenvalues --- 0.02252 0.02262 0.02274 0.02294 0.02445 Eigenvalues --- 0.02480 0.02581 0.02811 0.03555 0.04589 Eigenvalues --- 0.04886 0.05060 0.05313 0.05475 0.05566 Eigenvalues --- 0.05679 0.05957 0.06511 0.06974 0.07168 Eigenvalues --- 0.07707 0.08187 0.08652 0.09481 0.12711 Eigenvalues --- 0.15174 0.15438 0.15893 0.15968 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16026 0.16033 0.16160 0.16830 0.17505 Eigenvalues --- 0.18935 0.19667 0.21749 0.22009 0.22078 Eigenvalues --- 0.22753 0.22967 0.23418 0.23674 0.24183 Eigenvalues --- 0.24590 0.24666 0.24887 0.24979 0.24995 Eigenvalues --- 0.25183 0.25547 0.25980 0.26835 0.27417 Eigenvalues --- 0.28791 0.29191 0.29616 0.30644 0.32323 Eigenvalues --- 0.33301 0.33567 0.34198 0.34557 0.34594 Eigenvalues --- 0.34662 0.34749 0.35034 0.35382 0.35488 Eigenvalues --- 0.35502 0.35539 0.35548 0.35587 0.35715 Eigenvalues --- 0.35801 0.35947 0.36217 0.36462 0.37110 Eigenvalues --- 0.38877 0.39460 0.40296 0.42524 0.42734 Eigenvalues --- 0.42969 0.43933 0.45803 0.45961 0.46671 Eigenvalues --- 0.46929 0.47116 0.47416 0.47736 0.48062 Eigenvalues --- 0.48441 0.49301 0.50200 0.50686 0.52545 Eigenvalues --- 0.52898 0.53850 0.54381 0.57214 0.60070 Eigenvalues --- 0.64860 0.68500 1.29807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.09093509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66310 0.33690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 0.00000 2.49076 R13 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-0.00000 -0.00035 D98 -3.13507 -0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 -0.00000 -0.00000 -0.00000 -0.00000 0.00384 D101 -3.10694 -0.00000 -0.00000 -0.00000 -0.00000 -3.10694 D102 0.02440 0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.293753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964105 7.929963 6.648890 2 9 0 -2.037577 10.789921 2.893211 3 9 0 2.327150 9.578280 -0.075638 4 8 0 1.106926 8.410612 4.411579 5 7 0 1.141246 11.148688 5.065992 6 7 0 2.166183 10.869344 5.895514 7 7 0 2.746610 12.497996 4.439402 8 7 0 -0.478316 7.356334 6.487917 9 7 0 3.707259 4.246991 12.059629 10 6 0 3.101847 11.703133 5.483611 11 6 0 1.508000 12.114921 4.201996 12 6 0 -0.087022 10.386194 5.128825 13 6 0 -0.047948 9.169282 4.169092 14 6 0 -1.327985 8.296892 4.356262 15 6 0 -1.292860 7.067512 3.438576 16 6 0 -1.457404 7.851005 5.789339 17 6 0 -2.195840 7.247686 8.025658 18 6 0 -0.874411 7.014078 7.765976 19 6 0 2.936623 4.718656 11.336183 20 6 0 0.109131 6.433435 8.698341 21 6 0 -0.140596 6.390748 10.075615 22 6 0 0.781081 5.827111 10.943560 23 6 0 1.976452 5.303294 10.438309 24 6 0 2.241948 5.350175 9.065998 25 6 0 1.311242 5.912863 8.205215 26 6 0 0.046136 9.669475 2.732556 27 6 0 1.161519 9.374761 1.949905 28 6 0 1.245204 9.874593 0.659133 29 6 0 0.256642 10.669346 0.100952 30 6 0 -0.860707 10.970347 0.873263 31 6 0 -0.943757 10.468647 2.161014 32 1 0 4.072694 11.744301 5.955834 33 1 0 0.845879 12.498910 3.437763 34 1 0 1.017194 8.018955 5.297474 35 1 0 -2.197834 8.911685 4.109460 36 1 0 -2.752748 7.038261 8.926582 37 1 0 -1.053502 6.817938 10.477062 38 1 0 0.588020 5.797023 12.009904 39 1 0 3.171648 4.944590 8.683164 40 1 0 1.506346 5.947788 7.139662 41 1 0 1.959993 8.766600 2.354919 42 1 0 0.366806 11.039870 -0.911009 43 1 0 -1.666944 11.587361 0.494294 44 1 0 -0.928753 11.038042 4.887271 45 1 0 -0.183404 10.043603 6.160897 46 1 0 -0.398644 6.477198 3.647668 47 1 0 -2.175063 6.444794 3.602912 48 1 0 -1.273719 7.373809 2.390231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810711 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670105 4.225452 4.794529 0.000000 5 N 5.451574 3.867118 5.505353 2.815403 0.000000 6 N 5.960485 5.166403 6.111252 3.060955 1.347826 7 N 7.639439 5.310053 5.393169 4.404094 2.188708 8 N 2.556190 5.209867 7.475823 2.817033 4.361971 9 N 9.345987 12.642637 13.326366 9.087911 10.155235 10 C 7.238125 5.827332 6.001700 3.996205 2.079849 11 C 6.595520 4.004954 5.040209 3.731848 1.347073 12 C 4.076919 2.994266 5.793737 2.417205 1.447061 13 C 4.023591 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438193 3.838432 15 C 3.720618 3.835147 5.635435 2.917126 5.022883 16 C 1.736436 4.166699 7.190569 2.964317 4.260390 17 C 1.717912 6.238148 9.566614 5.032119 5.925671 18 C 2.540383 6.273259 8.849634 4.138597 5.333646 19 C 8.191569 11.527649 12.418416 8.057821 9.158820 20 C 3.985552 7.568809 9.580833 4.825055 6.040929 21 C 4.699344 8.633550 10.922365 6.141455 7.026908 22 C 6.073927 9.868254 11.742415 7.031886 7.936920 23 C 6.757824 10.155983 11.355244 6.836152 7.982981 24 C 6.292909 9.274075 10.072420 5.684907 7.129821 25 C 4.976890 7.950954 9.112622 4.546666 6.107166 26 C 5.236900 2.371300 3.619019 2.351410 2.971912 27 C 6.417840 3.623081 2.345834 2.644315 3.585698 28 C 7.574764 4.074994 1.341005 4.030287 4.588522 29 C 7.794416 3.615893 2.347044 4.940280 5.065956 30 C 6.857557 2.344731 3.605647 4.789937 4.649580 31 C 5.537847 1.354906 4.061305 3.675030 3.639861 32 H 8.034055 6.901152 6.642079 4.721651 3.120891 33 H 6.760369 3.395806 4.802939 4.210777 2.135760 34 H 4.205352 4.773924 5.746112 0.972757 3.140733 35 H 2.828366 2.243371 6.199586 3.356156 4.131415 36 H 2.455134 7.140587 10.644107 6.096366 6.852951 37 H 4.420622 8.617415 11.419622 6.632808 7.269937 38 H 6.775507 10.720862 12.782128 8.051997 8.784320 39 H 7.120266 9.737940 9.944892 5.875613 7.463062 40 H 4.914754 7.351054 8.118790 3.696955 5.610951 41 H 6.586721 4.512665 2.588674 2.254840 3.700623 42 H 8.827149 4.507285 2.583996 5.982534 6.027947 43 H 7.275867 2.555011 4.507107 5.755971 5.383195 44 H 4.111705 2.295066 6.112468 3.357627 2.080643 45 H 3.526743 3.830498 6.738974 2.718772 2.043214 46 H 4.207072 4.674921 5.559646 2.566786 5.119153 47 H 3.479410 4.404850 6.604573 3.910221 5.938444 48 H 4.615505 3.536423 4.889424 3.290635 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436840 6.405720 0.000000 9 N 9.177515 11.272523 7.630926 0.000000 10 C 1.319218 1.359549 5.720215 9.960149 0.000000 11 C 2.202878 1.318052 5.640482 11.335054 2.086254 12 C 2.428617 3.600622 3.343694 10.006119 3.468298 13 C 3.282242 4.354647 2.974718 10.029511 4.250831 14 C 4.603913 5.853077 2.480027 10.054712 5.700597 15 C 5.696968 6.841719 3.169445 10.357561 6.707056 16 C 4.717205 6.410194 1.300509 8.887024 5.976549 17 C 6.056497 8.053248 2.307886 7.753945 7.374178 18 C 5.254228 7.365544 1.381110 6.861773 6.557976 19 C 8.247752 10.398068 6.490365 1.157463 9.113880 20 C 5.636008 7.865987 2.466336 5.387514 6.860069 21 C 6.546166 8.797803 3.730683 4.830941 7.734427 22 C 7.268107 9.521979 4.876204 3.507835 8.350127 23 C 7.187064 9.399136 5.083941 2.596179 8.171504 24 C 6.365449 8.529445 4.251002 3.510837 7.343909 25 C 5.534650 7.720467 2.869711 4.834514 6.643841 26 C 3.992315 4.266897 4.441666 11.393043 4.587094 27 C 4.337160 4.297058 5.230359 11.618146 4.655456 28 C 5.409012 4.840134 6.579275 12.950016 5.483272 29 C 6.104366 5.325978 7.232533 14.005832 6.175510 30 C 5.864747 5.297526 6.688172 13.827675 6.123244 31 C 4.876348 4.788331 5.350253 12.582667 5.378709 32 H 2.098565 2.150842 6.344215 9.674684 1.080385 33 H 3.230979 2.148501 6.123971 12.272662 3.147721 34 H 3.130902 4.877395 2.023060 8.197005 4.237168 35 H 5.105590 6.117026 3.321582 10.946902 6.145493 36 H 6.932564 8.954687 3.349821 7.703172 8.239621 37 H 6.911646 9.119060 4.066201 5.637298 8.128137 38 H 8.099679 10.338039 5.836169 3.483493 9.153904 39 H 6.624550 8.674337 4.894677 3.489131 7.477962 40 H 5.119082 7.192697 2.519457 5.651796 6.197752 41 H 4.123088 4.345935 5.001587 10.847175 4.440244 42 H 7.042413 6.034608 8.308235 15.017964 6.986525 43 H 6.661950 5.989373 7.432223 14.714620 6.902757 44 H 3.259392 3.979992 4.039794 10.911173 4.128402 45 H 2.504562 4.191964 2.723111 9.139639 3.742409 46 H 5.560764 6.838821 2.974263 9.622543 6.552444 47 H 6.609014 7.846262 3.468876 10.533190 7.683289 48 H 6.028158 6.827843 4.174206 11.317437 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549907 1.560319 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430862 2.956588 2.519846 1.506410 2.483349 17 C 7.213099 4.763296 4.814465 3.913881 4.678585 18 C 6.663065 4.352667 4.273818 3.671169 4.347913 19 C 10.375082 8.932788 8.948907 8.928043 9.261633 20 C 7.379244 5.329562 5.293736 4.938768 5.480216 21 C 8.365610 6.359024 6.528082 6.144451 6.770230 22 C 9.247359 7.439757 7.599396 7.344417 7.884454 23 C 9.247124 7.634423 7.638530 7.541367 7.924464 24 C 8.364149 6.803450 6.618829 6.603724 6.863818 25 C 7.384443 5.606247 5.361152 5.240568 5.552964 26 C 3.205699 2.504700 1.524033 2.531524 3.010247 27 C 3.563768 3.561936 2.535709 3.626291 3.682868 28 C 4.200001 4.691984 3.806509 4.772757 4.695399 29 C 4.524836 5.047552 4.346576 5.123207 5.149165 30 C 4.242792 4.364588 3.842772 4.415540 4.690385 31 C 3.589838 3.090096 2.554055 3.111795 3.649898 32 H 3.129051 4.453273 5.177147 6.603832 7.549709 33 H 1.081621 2.862441 3.524229 4.819366 5.837319 34 H 4.268244 2.617548 1.931586 2.542241 3.114015 35 H 4.899234 2.769261 2.166084 1.093398 2.161027 36 H 8.139297 5.721687 5.872896 4.949942 5.678939 37 H 8.602080 6.501552 6.806648 6.302923 7.046976 38 H 10.085912 8.298519 8.558909 8.276391 8.866765 39 H 8.617554 7.270716 6.970701 7.085669 7.207242 40 H 6.831063 5.126572 4.649532 4.615088 4.773613 41 H 3.850616 3.808925 2.735909 3.877731 3.826521 42 H 5.347979 6.092031 5.429414 6.175791 6.119886 43 H 4.909749 5.041610 4.687472 5.084966 5.407196 44 H 2.750824 1.091679 2.187204 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183186 46 H 5.977165 4.191800 2.764451 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171483 1.092275 48 H 5.787797 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724373 1.399728 26 C 3.861526 6.237663 5.764881 10.338661 6.787232 27 C 4.890996 7.260240 6.598827 10.626971 7.436418 28 C 6.141499 8.544420 7.948744 11.976810 8.818225 29 C 6.575617 8.973482 8.566963 12.993207 9.585395 30 C 5.852704 8.172976 7.947436 12.766207 9.097033 31 C 4.503401 6.807081 6.584409 11.502324 7.754235 32 H 6.765165 7.987380 7.079934 8.921799 7.171923 33 H 5.695441 7.607640 7.195568 11.282225 8.062659 34 H 2.528591 4.285024 3.268248 7.144382 3.860615 35 H 2.120205 4.255056 4.326946 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738431 2.724066 4.589790 2.159493 38 H 6.862801 5.072329 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636228 2.672974 3.405275 40 H 3.772191 4.022550 2.682769 4.600787 2.148847 41 H 4.930736 7.192727 6.354897 9.899635 7.007736 42 H 7.641418 10.040509 9.645604 14.019822 10.659514 43 H 6.483962 8.708269 8.626724 13.635193 9.850065 44 H 3.354162 5.081514 4.947947 9.821621 6.066619 45 H 2.562932 3.917191 3.497398 8.054391 4.422388 46 H 2.755916 4.794827 4.180318 8.563278 5.076323 47 H 2.696835 4.495080 4.398508 9.429335 5.584001 48 H 3.437352 5.711764 5.402544 10.237523 6.526012 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043969 9.095300 9.064672 7.974361 6.757412 27 C 8.753685 9.675556 9.449548 8.246417 7.150948 28 C 10.135470 11.061960 10.819601 9.598918 8.523088 29 C 10.860852 11.886312 11.773411 10.611648 9.455971 30 C 10.304104 11.426251 11.474104 10.408348 9.168044 31 C 8.939532 10.082263 10.184404 9.166585 7.897630 32 H 7.961466 8.409831 8.122400 7.342316 6.833082 33 H 9.074352 10.042613 10.102610 9.204915 8.143782 34 H 5.179012 6.061206 5.892637 4.777466 3.602367 35 H 6.795760 8.068051 8.396396 7.547402 6.171041 36 H 2.926241 4.245354 5.259349 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346634 9.153971 8.794087 7.535917 6.541457 42 H 11.940590 12.956669 12.818201 11.637416 10.501605 43 H 11.006191 12.180331 12.314514 11.298497 10.026356 44 H 7.009811 8.170432 8.493619 7.737373 6.503368 45 H 5.354457 6.448481 6.740309 6.029114 4.845227 46 H 6.433706 7.419192 7.289165 6.131982 4.900349 47 H 6.785120 7.937596 8.078412 7.110097 5.798143 48 H 7.830422 8.931624 8.923127 7.811586 6.529198 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559459 5.489729 6.288525 7.070885 7.125305 33 H 3.023675 3.474717 3.842823 3.850819 3.438837 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061892 36 H 7.288552 8.333951 9.611405 10.006645 9.159534 37 H 8.325733 9.173662 10.536552 11.145110 10.464828 38 H 10.067706 10.692647 12.078844 12.871382 12.364742 39 H 8.216027 8.306853 9.612554 10.720283 10.656650 40 H 5.950273 6.228694 7.581903 8.567282 8.372383 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015155 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350506 3.703023 4.814132 5.530163 5.300869 47 H 4.011210 4.738134 5.668119 6.001979 5.446021 48 H 2.670073 3.182465 3.949126 4.294575 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418156 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862893 4.853645 0.000000 35 H 2.791645 7.124067 4.752216 3.541856 0.000000 36 H 7.798263 8.806748 8.537912 5.323969 5.198299 37 H 9.082751 8.425464 9.242988 5.705993 6.799972 38 H 11.007772 9.174140 10.884088 7.083635 8.937511 39 H 9.486317 7.381483 9.486369 5.055323 8.092462 40 H 7.157381 6.448811 7.553640 2.814722 5.629188 41 H 3.371398 5.128041 4.042764 3.179068 4.515195 42 H 3.388392 7.834753 4.611955 6.934997 6.025916 43 H 2.133653 7.924423 3.976080 6.558098 4.528853 44 H 2.785123 5.162857 2.717449 3.615227 2.595564 45 H 4.093636 4.587896 3.808335 2.507217 3.089913 46 H 4.294060 7.284426 6.152554 2.665233 3.062199 47 H 4.448210 8.523818 6.767989 3.942083 2.518463 48 H 3.120807 7.771670 5.644173 3.757200 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269452 8.879620 10.194088 7.491499 5.571828 42 H 11.068997 12.228252 13.945837 11.707593 9.593808 43 H 9.642446 11.080585 13.085188 11.601550 9.275531 44 H 5.970028 7.005042 8.972223 8.267542 6.075662 45 H 4.825207 5.458138 7.269073 6.604403 4.537504 46 H 5.807197 6.869175 8.447670 6.360196 4.012890 47 H 5.387707 6.975032 8.873091 7.526413 5.129170 48 H 6.709993 8.108904 9.924234 8.078577 5.685015 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532100 6.495031 6.137273 4.755937 4.368283 47 H 4.903769 6.924688 6.030562 4.929583 4.843698 48 H 3.521080 5.198992 4.637157 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2238894153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000006 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1378 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3499 3421. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000004379 -0.000002151 2 9 -0.000001199 -0.000001884 -0.000000566 3 9 0.000001955 0.000004352 0.000001524 4 8 0.000000724 0.000001313 0.000000438 5 7 -0.000002890 0.000001080 0.000001461 6 7 -0.000003064 0.000002148 0.000001974 7 7 -0.000004065 0.000003195 0.000002771 8 7 0.000000776 -0.000001226 -0.000000989 9 7 0.000001252 0.000001646 0.000000407 10 6 -0.000003817 0.000003219 0.000002761 11 6 -0.000003531 0.000001834 0.000001939 12 6 -0.000002030 -0.000000373 0.000000424 13 6 -0.000000030 0.000000010 -0.000000058 14 6 0.000000895 -0.000001551 -0.000001009 15 6 0.000002901 -0.000001207 -0.000001474 16 6 0.000000617 -0.000002259 -0.000001289 17 6 -0.000000034 -0.000003944 -0.000001931 18 6 0.000000460 -0.000002281 -0.000001195 19 6 0.000000988 0.000001043 0.000000027 20 6 0.000000629 -0.000001444 -0.000000899 21 6 -0.000000132 -0.000002263 -0.000000970 22 6 0.000000123 -0.000001514 -0.000000751 23 6 0.000000985 0.000000135 -0.000000176 24 6 0.000001673 0.000000986 0.000000097 25 6 0.000001567 0.000000162 -0.000000361 26 6 0.000000255 0.000000631 0.000000200 27 6 0.000000934 0.000002257 0.000000852 28 6 0.000001216 0.000002777 0.000001034 29 6 0.000000566 0.000001841 0.000000701 30 6 -0.000000297 0.000000245 0.000000226 31 6 -0.000000335 -0.000000390 0.000000010 32 1 -0.000004118 0.000004267 0.000003321 33 1 -0.000003548 0.000001331 0.000001702 34 1 0.000000712 0.000000865 0.000000208 35 1 0.000000339 -0.000002533 -0.000001319 36 1 -0.000000256 -0.000004931 -0.000002311 37 1 -0.000000912 -0.000003465 -0.000001423 38 1 -0.000000574 -0.000002068 -0.000000868 39 1 0.000002362 0.000002249 0.000000358 40 1 0.000002089 0.000000811 -0.000000260 41 1 0.000001503 0.000003055 0.000001014 42 1 0.000000707 0.000002338 0.000000901 43 1 -0.000000768 -0.000000577 -0.000000068 44 1 -0.000002646 -0.000001293 0.000000190 45 1 -0.000002192 -0.000000869 0.000000222 46 1 0.000003468 -0.000000214 -0.000001167 47 1 0.000003549 -0.000002316 -0.000002202 48 1 0.000003141 -0.000000809 -0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000059 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 47 DE= -1.68D-11 DEPred=-7.29D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00120 0.00192 0.00294 0.00399 0.00687 Eigenvalues --- 0.01009 0.01077 0.01269 0.01412 0.01639 Eigenvalues --- 0.01648 0.01813 0.01906 0.02100 0.02108 Eigenvalues --- 0.02153 0.02161 0.02191 0.02195 0.02205 Eigenvalues --- 0.02210 0.02219 0.02224 0.02226 0.02236 Eigenvalues --- 0.02252 0.02264 0.02277 0.02295 0.02452 Eigenvalues --- 0.02479 0.02544 0.02835 0.03557 0.04576 Eigenvalues --- 0.04921 0.05052 0.05349 0.05532 0.05575 Eigenvalues --- 0.05678 0.05973 0.06506 0.06964 0.07621 Eigenvalues --- 0.07784 0.08210 0.08655 0.09555 0.12773 Eigenvalues --- 0.15429 0.15553 0.15906 0.15971 0.15998 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16006 Eigenvalues --- 0.16028 0.16051 0.16162 0.16789 0.17513 Eigenvalues --- 0.18999 0.19969 0.21898 0.22034 0.22091 Eigenvalues --- 0.22748 0.22982 0.23419 0.23680 0.24224 Eigenvalues --- 0.24610 0.24774 0.24906 0.24969 0.24988 Eigenvalues --- 0.25191 0.25809 0.26027 0.27171 0.27616 Eigenvalues --- 0.28846 0.29176 0.29643 0.30740 0.32584 Eigenvalues --- 0.33337 0.33704 0.34375 0.34585 0.34613 Eigenvalues --- 0.34675 0.34796 0.35046 0.35406 0.35490 Eigenvalues --- 0.35512 0.35551 0.35558 0.35586 0.35733 Eigenvalues --- 0.35806 0.35950 0.36341 0.36508 0.37207 Eigenvalues --- 0.38883 0.39489 0.40293 0.42516 0.42726 Eigenvalues --- 0.43105 0.43967 0.45808 0.46059 0.46675 Eigenvalues --- 0.46944 0.47301 0.47430 0.47782 0.48059 Eigenvalues --- 0.48458 0.49321 0.50482 0.50724 0.52725 Eigenvalues --- 0.53017 0.53794 0.54377 0.57044 0.60139 Eigenvalues --- 0.64879 0.68447 1.29857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.34771782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29113 0.70887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 -0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 -0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 -0.00000 0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 0.00000 -0.00000 0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 -0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.528888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929904 6.648869 2 9 0 -2.037569 10.789941 2.893226 3 9 0 2.327134 9.578274 -0.075646 4 8 0 1.106917 8.410594 4.411568 5 7 0 1.141264 11.148665 5.065998 6 7 0 2.166204 10.869302 5.895509 7 7 0 2.746639 12.497962 4.439408 8 7 0 -0.478320 7.356343 6.487917 9 7 0 3.707278 4.247064 12.059648 10 6 0 3.101875 11.703085 5.483607 11 6 0 1.508023 12.114903 4.202008 12 6 0 -0.087010 10.386183 5.128831 13 6 0 -0.047951 9.169276 4.169090 14 6 0 -1.327995 8.296896 4.356261 15 6 0 -1.292887 7.067525 3.438563 16 6 0 -1.457413 7.850996 5.789334 17 6 0 -2.195858 7.247631 8.025638 18 6 0 -0.874419 7.014062 7.765968 19 6 0 2.936637 4.718713 11.336197 20 6 0 0.109129 6.433437 8.698339 21 6 0 -0.140612 6.390733 10.075610 22 6 0 0.781070 5.827114 10.943560 23 6 0 1.976460 5.303332 10.438318 24 6 0 2.241970 5.350230 9.066010 25 6 0 1.311258 5.912900 8.205222 26 6 0 0.046132 9.669476 2.732557 27 6 0 1.161509 9.374755 1.949900 28 6 0 1.245194 9.874594 0.659130 29 6 0 0.256638 10.669361 0.100958 30 6 0 -0.860705 10.970368 0.873275 31 6 0 -0.943755 10.468661 2.161023 32 1 0 4.072725 11.744238 5.955823 33 1 0 0.845901 12.498907 3.437784 34 1 0 1.017189 8.018943 5.297466 35 1 0 -2.197839 8.911700 4.109469 36 1 0 -2.752769 7.038183 8.926554 37 1 0 -1.053534 6.817896 10.477050 38 1 0 0.587998 5.797012 12.009902 39 1 0 3.171685 4.944673 8.683183 40 1 0 1.506373 5.947838 7.139671 41 1 0 1.959978 8.766584 2.354907 42 1 0 0.366802 11.039889 -0.911002 43 1 0 -1.666937 11.587392 0.494313 44 1 0 -0.928735 11.038040 4.887284 45 1 0 -0.183392 10.043587 6.160901 46 1 0 -0.398673 6.477202 3.647641 47 1 0 -2.175093 6.444812 3.602902 48 1 0 -1.273754 7.373831 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810736 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670114 4.225453 4.794528 0.000000 5 N 5.451617 3.867118 5.505354 2.815403 0.000000 6 N 5.960528 5.166403 6.111248 3.060950 1.347826 7 N 7.639483 5.310052 5.393169 4.404093 2.188708 8 N 2.556190 5.209862 7.475822 2.817028 4.361951 9 N 9.345986 12.642619 13.326364 9.087903 10.155180 10 C 7.238169 5.827331 6.001695 3.996201 2.079849 11 C 6.595563 4.004954 5.040213 3.731850 1.347073 12 C 4.076961 2.994266 5.793737 2.417205 1.447061 13 C 4.023608 2.865828 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885890 2.438192 3.838431 15 C 3.720592 3.835144 5.635431 2.917128 5.022883 16 C 1.736436 4.166704 7.190568 2.964317 4.260394 17 C 1.717912 6.238162 9.566616 5.032127 5.925700 18 C 2.540383 6.273260 8.849635 4.138598 5.333644 19 C 8.191568 11.527632 12.418414 8.057813 9.158769 20 C 3.985552 7.568803 9.580833 4.825053 6.040909 21 C 4.699343 8.633546 10.922371 6.141460 7.026901 22 C 6.073926 9.868245 11.742420 7.031889 7.936901 23 C 6.757824 10.155970 11.355243 6.836146 7.982938 24 C 6.292910 9.274059 10.072412 5.684892 7.129762 25 C 4.976890 7.950942 9.112615 4.546651 6.107116 26 C 5.236913 2.371300 3.619019 2.351410 2.971912 27 C 6.417848 3.623081 2.345834 2.644314 3.585699 28 C 7.574772 4.074994 1.341005 4.030286 4.588523 29 C 7.794426 3.615893 2.347044 4.940280 5.065957 30 C 6.857572 2.344731 3.605647 4.789937 4.649580 31 C 5.537865 1.354906 4.061305 3.675030 3.639861 32 H 8.034098 6.901151 6.642071 4.721644 3.120891 33 H 6.760411 3.395807 4.802951 4.210782 2.135760 34 H 4.205364 4.773924 5.746112 0.972757 3.140722 35 H 2.828369 2.243373 6.199588 3.356156 4.131413 36 H 2.455134 7.140606 10.644111 6.096375 6.852989 37 H 4.420621 8.617416 11.419633 6.632821 7.269951 38 H 6.775506 10.720855 12.782136 8.052003 8.784310 39 H 7.120267 9.737920 9.944879 5.875591 7.462986 40 H 4.914756 7.351040 8.118776 3.696928 5.610885 41 H 6.586725 4.512665 2.588674 2.254839 3.700624 42 H 8.827159 4.507285 2.583996 5.982534 6.027947 43 H 7.275884 2.555011 4.507107 5.755971 5.383194 44 H 4.111752 2.295067 6.112469 3.357627 2.080643 45 H 3.526790 3.830498 6.738974 2.718773 2.043214 46 H 4.207049 4.674916 5.559635 2.566786 5.119151 47 H 3.479367 4.404850 6.604570 3.910221 5.938444 48 H 4.615481 3.536416 4.889424 3.290641 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436816 6.405700 0.000000 9 N 9.177448 11.272453 7.630926 0.000000 10 C 1.319218 1.359549 5.720192 9.960074 0.000000 11 C 2.202878 1.318052 5.640463 11.334995 2.086254 12 C 2.428616 3.600622 3.343676 10.006080 3.468297 13 C 3.282239 4.354647 2.974710 10.029497 4.250828 14 C 4.603910 5.853076 2.480029 10.054715 5.700594 15 C 5.696965 6.841718 3.169463 10.357595 6.707053 16 C 4.717208 6.410198 1.300509 8.887024 5.976551 17 C 6.056528 8.053278 2.307887 7.753944 7.374208 18 C 5.254225 7.365542 1.381110 6.861773 6.557973 19 C 8.247691 10.398005 6.490366 1.157463 9.113812 20 C 5.635984 7.865966 2.466337 5.387514 6.860045 21 C 6.546161 8.797797 3.730682 4.830941 7.734423 22 C 7.268086 9.521957 4.876204 3.507835 8.350105 23 C 7.187012 9.399084 5.083942 2.596179 8.171447 24 C 6.365373 8.529373 4.251003 3.510837 7.343828 25 C 5.534585 7.720408 2.869713 4.834514 6.643774 26 C 3.992312 4.266897 4.441662 11.393032 4.587091 27 C 4.337156 4.297058 5.230356 11.618140 4.655451 28 C 5.409008 4.840134 6.579273 12.950010 5.483267 29 C 6.104363 5.325978 7.232530 14.005823 6.175506 30 C 5.864745 5.297525 6.688168 13.827662 6.123241 31 C 4.876346 4.788330 5.350249 12.582653 5.378707 32 H 2.098564 2.150842 6.344191 9.674598 1.080385 33 H 3.230979 2.148501 6.123956 12.272609 3.147721 34 H 3.130885 4.877384 2.023056 8.196997 4.237153 35 H 5.105587 6.117025 3.321580 10.946898 6.145490 36 H 6.932605 8.954728 3.349821 7.703170 8.239663 37 H 6.911666 9.119078 4.066200 5.637298 8.128159 38 H 8.099670 10.338028 5.836169 3.483492 9.153895 39 H 6.624451 8.674241 4.894679 3.489131 7.477853 40 H 5.118996 7.192621 2.519459 5.651795 6.197664 41 H 4.123084 4.345936 5.001585 10.847171 4.440240 42 H 7.042410 6.034607 8.308233 15.017956 6.986521 43 H 6.661948 5.989371 7.432219 14.714605 6.902754 44 H 3.259393 3.979992 4.039777 10.911132 4.128402 45 H 2.504564 4.191965 2.723087 9.139596 3.742410 46 H 5.560760 6.838817 2.974289 9.622589 6.552438 47 H 6.609011 7.846261 3.468896 10.533230 7.683285 48 H 6.028158 6.827844 4.174223 11.317473 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331494 1.550320 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956593 2.519848 1.506411 2.483349 17 C 7.213127 4.763321 4.814476 3.913882 4.678574 18 C 6.663063 4.352666 4.273818 3.671171 4.347920 19 C 10.375029 8.932752 8.948894 8.928046 9.261664 20 C 7.379224 5.329546 5.293730 4.938770 5.480234 21 C 8.365603 6.359018 6.528082 6.144452 6.770242 22 C 9.247339 7.439741 7.599392 7.344419 7.884472 23 C 9.247080 7.634391 7.638519 7.541370 7.924492 24 C 8.364089 6.803407 6.618812 6.603728 6.863853 25 C 7.384394 5.606210 5.361137 5.240572 5.552996 26 C 3.205701 2.504700 1.524034 2.531524 3.010244 27 C 3.563772 3.561937 2.535709 3.626291 3.682865 28 C 4.200005 4.691984 3.806510 4.772757 4.695395 29 C 4.524839 5.047553 4.346577 5.123207 5.149161 30 C 4.242793 4.364588 3.842773 4.415541 4.690380 31 C 3.589839 3.090097 2.554056 3.111795 3.649894 32 H 3.129051 4.453272 5.177144 6.603828 7.549705 33 H 1.081621 2.862440 3.524233 4.819369 5.837322 34 H 4.268236 2.617541 1.931585 2.542246 3.114028 35 H 4.899233 2.769259 2.166084 1.093398 2.161027 36 H 8.139335 5.721720 5.872909 4.949942 5.678923 37 H 8.602094 6.501561 6.806654 6.302923 7.046979 38 H 10.085901 8.298510 8.558909 8.276392 8.866780 39 H 8.617476 7.270663 6.970678 7.085674 7.207284 40 H 6.830999 5.126525 4.649509 4.615094 4.773653 41 H 3.850621 3.808926 2.735909 3.877730 3.826519 42 H 5.347981 6.092032 5.429415 6.175791 6.119882 43 H 4.909750 5.041610 4.687472 5.084967 5.407192 44 H 2.750823 1.091679 2.187205 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760031 4.183187 46 H 5.977163 4.191800 2.764448 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809020 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724372 1.399728 26 C 3.861528 6.237672 5.764881 10.338651 6.787228 27 C 4.890996 7.260245 6.598828 10.626965 7.436416 28 C 6.141500 8.544425 7.948745 11.976804 8.818224 29 C 6.575619 8.973489 8.566964 12.993199 9.585393 30 C 5.852707 8.172985 7.947437 12.766195 9.097029 31 C 4.503404 6.807092 6.584411 11.502311 7.754231 32 H 6.765167 7.987411 7.079931 8.921722 7.171897 33 H 5.695447 7.607666 7.195568 11.282177 8.062642 34 H 2.528595 4.285033 3.268251 7.144374 3.860614 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817167 2.738430 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354898 9.899632 7.007735 42 H 7.641419 10.040516 9.645605 14.019814 10.659513 43 H 6.483965 8.708280 8.626726 13.635179 9.850061 44 H 3.354168 5.081541 4.947946 9.821583 6.066603 45 H 2.562937 3.917222 3.497396 8.054350 4.422369 46 H 2.755918 4.794819 4.180331 8.563321 5.076349 47 H 2.696832 4.495058 4.398513 9.429372 5.584019 48 H 3.437352 5.711753 5.402551 10.237556 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064664 7.974347 6.757401 27 C 8.753689 9.675558 9.449544 8.246407 7.150938 28 C 10.135474 11.061962 10.819597 9.598909 8.523079 29 C 10.860854 11.886312 11.773405 10.611637 9.455963 30 C 10.304104 11.426247 11.474094 10.408335 9.168034 31 C 8.939531 10.082258 10.184394 9.166571 7.897618 32 H 7.961462 8.409808 8.122337 7.342225 6.833008 33 H 9.074345 10.042594 10.102571 9.204864 8.143740 34 H 5.179018 6.061208 5.892631 4.777451 3.602351 35 H 6.795755 8.068046 8.396393 7.547402 6.171041 36 H 2.926241 4.245353 5.259348 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153976 8.794084 7.535907 6.541447 42 H 11.940592 12.956669 12.818195 11.637406 10.501597 43 H 11.006189 12.180325 12.314503 11.298484 10.026346 44 H 7.009803 8.170415 8.493587 7.737332 6.503333 45 H 5.354449 6.448462 6.740272 6.029066 4.845183 46 H 6.433728 7.419221 7.289205 6.132029 4.900392 47 H 6.785130 7.937614 8.078445 7.110141 5.798182 48 H 7.830434 8.931643 8.923157 7.811622 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489722 6.288518 7.070879 7.125300 33 H 3.023681 3.474727 3.842833 3.850828 3.438843 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020370 4.968549 5.018166 4.061895 36 H 7.288563 8.333958 9.611412 10.006654 9.159546 37 H 8.325740 9.173671 10.536560 11.145116 10.464832 38 H 10.067707 10.692652 12.078849 12.871384 12.364740 39 H 8.216008 8.306837 9.612539 10.720267 10.656633 40 H 5.950256 6.228677 7.581888 8.567269 8.372370 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944689 4.015155 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350499 3.703013 4.814121 5.530152 5.300860 47 H 4.011209 4.738132 5.668118 6.001978 5.446020 48 H 2.670072 3.182466 3.949126 4.294571 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862876 4.853641 0.000000 35 H 2.791647 7.124063 4.752217 3.541858 0.000000 36 H 7.798277 8.806791 8.537947 5.323979 5.198300 37 H 9.082755 8.425490 9.242998 5.706006 6.799966 38 H 11.007769 9.174131 10.884076 7.083641 8.937506 39 H 9.486298 7.381358 9.486302 5.055301 8.092462 40 H 7.157367 6.448714 7.553588 2.814693 5.629191 41 H 3.371398 5.128033 4.042774 3.179068 4.515195 42 H 3.388392 7.834747 4.611963 6.934997 6.025919 43 H 2.133653 7.924420 3.976083 6.558098 4.528856 44 H 2.785124 5.162858 2.717446 3.615221 2.595562 45 H 4.093637 4.587897 3.808333 2.507209 3.089909 46 H 4.294053 7.284420 6.152554 2.665248 3.062199 47 H 4.448210 8.523813 6.767993 3.942093 2.518465 48 H 3.120802 7.771668 5.644177 3.757215 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958358 2.482344 0.000000 41 H 8.269456 8.879632 10.194097 7.491483 5.571809 42 H 11.069005 12.228258 13.945839 11.707578 9.593796 43 H 9.642460 11.080587 13.085183 11.601533 9.275519 44 H 5.970064 7.005047 8.972210 8.267492 6.075620 45 H 4.825246 5.458148 7.269061 6.604345 4.537450 46 H 5.807184 6.869188 8.447697 6.360250 4.012941 47 H 5.387678 6.975027 8.873103 7.526467 5.129221 48 H 6.709978 8.108907 9.924250 8.078621 5.685054 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488310 0.000000 45 H 4.550864 7.162900 6.057595 1.779487 0.000000 46 H 3.532091 6.495020 6.137265 4.755935 4.368285 47 H 4.903767 6.924687 6.030562 4.929583 4.843699 48 H 3.521085 5.198988 4.637150 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241524715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000036 -0.000016 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1361 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3131 1476. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 -0.000004257 -0.000002106 2 9 -0.000001230 -0.000001922 -0.000000521 3 9 0.000001915 0.000004389 0.000001564 4 8 0.000000745 0.000001323 0.000000406 5 7 -0.000003185 0.000001141 0.000001227 6 7 -0.000002872 0.000002033 0.000001994 7 7 -0.000004327 0.000003095 0.000002892 8 7 0.000000731 -0.000001555 -0.000000859 9 7 0.000001197 0.000001603 0.000000346 10 6 -0.000003653 0.000003395 0.000002753 11 6 -0.000003265 0.000001920 0.000001955 12 6 -0.000002088 -0.000000587 0.000000375 13 6 0.000000067 0.000000218 0.000000002 14 6 0.000000916 -0.000001742 -0.000001058 15 6 0.000003005 -0.000001200 -0.000001437 16 6 0.000000475 -0.000002152 -0.000001345 17 6 0.000000152 -0.000003821 -0.000001924 18 6 0.000000459 -0.000002318 -0.000001152 19 6 0.000001469 0.000000806 0.000000514 20 6 0.000000687 -0.000001440 -0.000000889 21 6 -0.000000100 -0.000002186 -0.000001301 22 6 -0.000000122 -0.000001333 -0.000000705 23 6 0.000000791 0.000000217 -0.000000317 24 6 0.000001632 0.000000964 -0.000000246 25 6 0.000001273 0.000000269 -0.000000293 26 6 0.000000163 0.000000586 0.000000313 27 6 0.000001104 0.000002261 0.000000698 28 6 0.000001127 0.000002820 0.000001055 29 6 0.000000595 0.000001817 0.000000731 30 6 -0.000000193 0.000000190 0.000000114 31 6 -0.000000434 -0.000000293 0.000000015 32 1 -0.000004132 0.000004287 0.000003335 33 1 -0.000003546 0.000001265 0.000001734 34 1 0.000000704 0.000000851 0.000000263 35 1 0.000000255 -0.000002484 -0.000001351 36 1 -0.000000215 -0.000004887 -0.000002365 37 1 -0.000000858 -0.000003427 -0.000001398 38 1 -0.000000508 -0.000002059 -0.000000775 39 1 0.000002417 0.000002134 0.000000379 40 1 0.000002075 0.000000755 -0.000000240 41 1 0.000001526 0.000003075 0.000001050 42 1 0.000000692 0.000002312 0.000000955 43 1 -0.000000775 -0.000000611 -0.000000064 44 1 -0.000002670 -0.000001240 0.000000096 45 1 -0.000002176 -0.000000875 0.000000305 46 1 0.000003432 -0.000000205 -0.000001186 47 1 0.000003493 -0.000002337 -0.000002193 48 1 0.000003161 -0.000000797 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000106 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 48 DE= -2.91D-11 DEPred=-1.53D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00266 0.00350 0.00458 0.00681 Eigenvalues --- 0.00881 0.01027 0.01272 0.01494 0.01641 Eigenvalues --- 0.01675 0.01827 0.01907 0.02100 0.02118 Eigenvalues --- 0.02154 0.02163 0.02191 0.02199 0.02202 Eigenvalues --- 0.02212 0.02218 0.02224 0.02230 0.02238 Eigenvalues --- 0.02261 0.02266 0.02276 0.02298 0.02437 Eigenvalues --- 0.02478 0.02558 0.02816 0.03548 0.04598 Eigenvalues --- 0.04902 0.05167 0.05360 0.05477 0.05568 Eigenvalues --- 0.05682 0.05958 0.06503 0.06781 0.07231 Eigenvalues --- 0.07762 0.08219 0.08619 0.09469 0.12688 Eigenvalues --- 0.15181 0.15381 0.15891 0.15942 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16010 Eigenvalues --- 0.16017 0.16029 0.16145 0.16782 0.17694 Eigenvalues --- 0.18950 0.19538 0.21699 0.22009 0.22203 Eigenvalues --- 0.22854 0.22971 0.23466 0.23710 0.24159 Eigenvalues --- 0.24606 0.24749 0.24900 0.24952 0.24991 Eigenvalues --- 0.25192 0.25553 0.25964 0.26689 0.27834 Eigenvalues --- 0.28661 0.29164 0.29645 0.30638 0.32394 Eigenvalues --- 0.33175 0.33513 0.34410 0.34562 0.34606 Eigenvalues --- 0.34666 0.34810 0.35023 0.35375 0.35487 Eigenvalues --- 0.35507 0.35541 0.35556 0.35585 0.35722 Eigenvalues --- 0.35805 0.35920 0.36239 0.36462 0.37111 Eigenvalues --- 0.38933 0.39337 0.40452 0.42521 0.42971 Eigenvalues --- 0.43073 0.43810 0.45805 0.45984 0.46669 Eigenvalues --- 0.46924 0.47125 0.47432 0.47714 0.48035 Eigenvalues --- 0.48515 0.49014 0.50548 0.50660 0.52651 Eigenvalues --- 0.53023 0.53897 0.54436 0.57015 0.59950 Eigenvalues --- 0.64880 0.67217 1.29863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.24965914D-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= 1.56396059D-03 Quartic linear search produced a step of -0.21555. Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 -0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 -0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93630 A28 1.92847 -0.00000 -0.00000 0.00000 0.00000 1.92847 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 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3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.509557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964126 7.929901 6.648874 2 9 0 -2.037574 10.789929 2.893213 3 9 0 2.327149 9.578274 -0.075634 4 8 0 1.106915 8.410599 4.411576 5 7 0 1.141260 11.148673 5.065995 6 7 0 2.166194 10.869318 5.895518 7 7 0 2.746637 12.497969 4.439411 8 7 0 -0.478319 7.356350 6.487921 9 7 0 3.707279 4.247040 12.059636 10 6 0 3.101866 11.703100 5.483619 11 6 0 1.508025 12.114905 4.202002 12 6 0 -0.087016 10.386192 5.128826 13 6 0 -0.047952 9.169280 4.169093 14 6 0 -1.327998 8.296902 4.356265 15 6 0 -1.292896 7.067531 3.438565 16 6 0 -1.457413 7.851000 5.789338 17 6 0 -2.195855 7.247632 8.025642 18 6 0 -0.874417 7.014066 7.765971 19 6 0 2.936639 4.718696 11.336189 20 6 0 0.109132 6.433438 8.698339 21 6 0 -0.140603 6.390739 10.075611 22 6 0 0.781079 5.827114 10.943559 23 6 0 1.976463 5.303323 10.438312 24 6 0 2.241967 5.350217 9.066003 25 6 0 1.311255 5.912893 8.205218 26 6 0 0.046133 9.669474 2.732558 27 6 0 1.161516 9.374756 1.949907 28 6 0 1.245204 9.874589 0.659136 29 6 0 0.256646 10.669347 0.100955 30 6 0 -0.860702 10.970352 0.873266 31 6 0 -0.943755 10.468651 2.161016 32 1 0 4.072712 11.744260 5.955843 33 1 0 0.845909 12.498901 3.437768 34 1 0 1.017189 8.018957 5.297478 35 1 0 -2.197840 8.911709 4.109477 36 1 0 -2.752766 7.038179 8.926558 37 1 0 -1.053520 6.817908 10.477055 38 1 0 0.588012 5.797015 12.009901 39 1 0 3.171677 4.944651 8.683172 40 1 0 1.506366 5.947827 7.139666 41 1 0 1.959987 8.766592 2.354921 42 1 0 0.366812 11.039871 -0.911005 43 1 0 -1.666937 11.587369 0.494297 44 1 0 -0.928738 11.038049 4.887268 45 1 0 -0.183404 10.043604 6.160898 46 1 0 -0.398678 6.477211 3.647633 47 1 0 -2.175099 6.444816 3.602912 48 1 0 -1.273775 7.373839 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810743 0.000000 3 F 8.713997 5.415992 0.000000 4 O 4.670112 4.225453 4.794528 0.000000 5 N 5.451623 3.867127 5.505347 2.815403 0.000000 6 N 5.960528 5.166411 6.111249 3.060956 1.347826 7 N 7.639488 5.310066 5.393165 4.404095 2.188708 8 N 2.556190 5.209862 7.475818 2.817022 4.361952 9 N 9.345986 12.642628 13.326349 9.087900 10.155196 10 C 7.238170 5.827343 6.001697 3.996206 2.079849 11 C 6.595572 4.004967 5.040202 3.731849 1.347073 12 C 4.076969 2.994269 5.793732 2.417206 1.447061 13 C 4.023611 2.865828 4.881198 1.402894 2.477228 14 C 2.840363 2.976442 5.885894 2.438193 3.838431 15 C 3.720588 3.835127 5.635437 2.917135 5.022884 16 C 1.736436 4.166705 7.190569 2.964314 4.260396 17 C 1.717912 6.238169 9.566616 5.032122 5.925704 18 C 2.540383 6.273264 8.849631 4.138592 5.333648 19 C 8.191568 11.527641 12.418401 8.057809 9.158784 20 C 3.985552 7.568808 9.580825 4.825046 6.040915 21 C 4.699344 8.633552 10.922361 6.141452 7.026903 22 C 6.073927 9.868252 11.742408 7.031881 7.936906 23 C 6.757823 10.155977 11.355230 6.836141 7.982949 24 C 6.292908 9.274065 10.072400 5.684890 7.129777 25 C 4.976888 7.950946 9.112605 4.546648 6.107128 26 C 5.236917 2.371301 3.619019 2.351409 2.971912 27 C 6.417852 3.623081 2.345834 2.644314 3.585694 28 C 7.574776 4.074994 1.341005 4.030285 4.588519 29 C 7.794432 3.615893 2.347043 4.940279 5.065957 30 C 6.857578 2.344731 3.605647 4.789937 4.649584 31 C 5.537871 1.354906 4.061304 3.675030 3.639866 32 H 8.034097 6.901163 6.642078 4.721653 3.120891 33 H 6.760423 3.395821 4.802930 4.210777 2.135760 34 H 4.205362 4.773925 5.746112 0.972757 3.140717 35 H 2.828370 2.243367 6.199597 3.356156 4.131408 36 H 2.455135 7.140615 10.644110 6.096371 6.852995 37 H 4.420624 8.617422 11.419623 6.632810 7.269949 38 H 6.775508 10.720863 12.782124 8.051995 8.784313 39 H 7.120265 9.737926 9.944867 5.875591 7.463005 40 H 4.914753 7.351042 8.118768 3.696928 5.610901 41 H 6.586727 4.512665 2.588674 2.254838 3.700615 42 H 8.827165 4.507285 2.583996 5.982533 6.027947 43 H 7.275891 2.555011 4.507107 5.755971 5.383201 44 H 4.111769 2.295068 6.112458 3.357627 2.080643 45 H 3.526794 3.830498 6.738972 2.718778 2.043214 46 H 4.207051 4.674897 5.559626 2.566790 5.119152 47 H 3.479357 4.404837 6.604582 3.910224 5.938444 48 H 4.615474 3.536390 4.889442 3.290657 5.219341 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436815 6.405699 0.000000 9 N 9.177465 11.272466 7.630927 0.000000 10 C 1.319218 1.359549 5.720190 9.960088 0.000000 11 C 2.202878 1.318052 5.640464 11.335009 2.086254 12 C 2.428617 3.600622 3.343681 10.006098 3.468298 13 C 3.282243 4.354650 2.974709 10.029500 4.250833 14 C 4.603911 5.853078 2.480030 10.054716 5.700597 15 C 5.696973 6.841723 3.169467 10.357596 6.707062 16 C 4.717207 6.410200 1.300509 8.887025 5.976551 17 C 6.056527 8.053280 2.307886 7.753944 7.374207 18 C 5.254225 7.365543 1.381110 6.861773 6.557972 19 C 8.247705 10.398016 6.490366 1.157463 9.113823 20 C 5.635986 7.865967 2.466336 5.387515 6.860045 21 C 6.546157 8.797794 3.730681 4.830941 7.734416 22 C 7.268087 9.521957 4.876203 3.507835 8.350102 23 C 7.187022 9.399091 5.083942 2.596180 8.171455 24 C 6.365391 8.529385 4.251004 3.510837 7.343843 25 C 5.534599 7.720418 2.869713 4.834515 6.643786 26 C 3.992317 4.266902 4.441659 11.393031 4.587098 27 C 4.337158 4.297057 5.230353 11.618132 4.655455 28 C 5.409011 4.840134 6.579270 12.950001 5.483273 29 C 6.104369 5.325984 7.232527 14.005818 6.175515 30 C 5.864752 5.297537 6.688167 13.827662 6.123252 31 C 4.876353 4.788341 5.350247 12.582656 5.378718 32 H 2.098565 2.150842 6.344189 9.674613 1.080385 33 H 3.230979 2.148501 6.123956 12.272622 3.147721 34 H 3.130882 4.877379 2.023053 8.196994 4.237150 35 H 5.105582 6.117023 3.321579 10.946899 6.145488 36 H 6.932604 8.954732 3.349820 7.703170 8.239662 37 H 6.911654 9.119069 4.066198 5.637299 8.128145 38 H 8.099667 10.338025 5.836168 3.483493 9.153888 39 H 6.624477 8.674259 4.894680 3.489131 7.477877 40 H 5.119018 7.192635 2.519461 5.651796 6.197683 41 H 4.123082 4.345928 5.001580 10.847160 4.440238 42 H 7.042416 6.034614 8.308230 15.017949 6.986530 43 H 6.661957 5.989386 7.432218 14.714608 6.902768 44 H 3.259393 3.979990 4.039786 10.911156 4.128401 45 H 2.504564 4.191964 2.723096 9.139621 3.742410 46 H 5.560769 6.838819 2.974300 9.622595 6.552447 47 H 6.609015 7.846265 3.468895 10.533222 7.683291 48 H 6.028171 6.827854 4.174228 11.317478 6.888964 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549906 1.560318 0.000000 15 C 5.822712 3.914670 2.549687 1.534522 0.000000 16 C 5.430870 2.956597 2.519848 1.506411 2.483349 17 C 7.213134 4.763330 4.814477 3.913882 4.678573 18 C 6.663067 4.352674 4.273818 3.671171 4.347922 19 C 10.375041 8.932768 8.948896 8.928046 9.261666 20 C 7.379229 5.329556 5.293730 4.938770 5.480236 21 C 8.365605 6.359026 6.528081 6.144452 6.770245 22 C 9.247343 7.439751 7.599391 7.344419 7.884474 23 C 9.247089 7.634406 7.638520 7.541370 7.924494 24 C 8.364101 6.803424 6.618814 6.603729 6.863854 25 C 7.384403 5.606225 5.361138 5.240572 5.552997 26 C 3.205702 2.504698 1.524033 2.531524 3.010241 27 C 3.563765 3.561932 2.535709 3.626294 3.682869 28 C 4.199999 4.691980 3.806509 4.772759 4.695397 29 C 4.524839 5.047550 4.346576 5.123207 5.149155 30 C 4.242800 4.364588 3.842772 4.415539 4.690369 31 C 3.589847 3.090097 2.554055 3.111793 3.649882 32 H 3.129051 4.453273 5.177149 6.603832 7.549717 33 H 1.081621 2.862440 3.524231 4.819367 5.837316 34 H 4.268230 2.617540 1.931585 2.542250 3.114043 35 H 4.899231 2.769252 2.166083 1.093398 2.161027 36 H 8.139344 5.721729 5.872911 4.949942 5.678921 37 H 8.602092 6.501564 6.806651 6.302922 7.046982 38 H 10.085904 8.298518 8.558907 8.276392 8.866783 39 H 8.617492 7.270683 6.970682 7.085674 7.207284 40 H 6.831012 5.126541 4.649512 4.615094 4.773652 41 H 3.850608 3.808921 2.735909 3.877735 3.826531 42 H 5.347982 6.092029 5.429414 6.175792 6.119876 43 H 4.909760 5.041610 4.687472 5.084964 5.407176 44 H 2.750822 1.091679 2.187203 2.820507 4.242212 45 H 3.314890 1.091709 2.179467 2.760029 4.183190 46 H 5.977159 4.191801 2.764446 2.162653 1.091702 47 H 6.787799 4.714123 3.502573 2.171484 1.092275 48 H 5.787803 4.240591 2.809026 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230058 0.000000 21 C 4.715771 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455441 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937287 3.764350 2.456650 2.420234 25 C 4.154307 3.756807 2.486501 3.724373 1.399727 26 C 3.861528 6.237673 5.764881 10.338650 6.787226 27 C 4.890997 7.260245 6.598824 10.626958 7.436411 28 C 6.141500 8.544426 7.948742 11.976796 8.818218 29 C 6.575620 8.973492 8.566963 12.993194 9.585390 30 C 5.852707 8.172990 7.947438 12.766196 9.097029 31 C 4.503405 6.807096 6.584412 11.502314 7.754231 32 H 6.765167 7.987407 7.079928 8.921733 7.171895 33 H 5.695450 7.607676 7.195573 11.282189 8.062647 34 H 2.528595 4.285029 3.268246 7.144371 3.860608 35 H 2.120204 4.255056 4.326944 9.806610 5.702772 36 H 3.490096 1.079662 2.208107 6.599671 2.933983 37 H 4.817167 2.738433 2.724065 4.589791 2.159492 38 H 6.862800 5.072330 4.650898 2.670714 3.405995 39 H 6.184628 5.877625 4.636228 2.672975 3.405275 40 H 3.772193 4.022547 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354893 9.899620 7.007726 42 H 7.641420 10.040518 9.645604 14.019808 10.659509 43 H 6.483966 8.708285 8.626728 13.635182 9.850063 44 H 3.354178 5.081559 4.947961 9.821606 6.066620 45 H 2.562941 3.917230 3.497407 8.054374 4.422384 46 H 2.755923 4.794825 4.180340 8.563329 5.076359 47 H 2.696828 4.495051 4.398509 9.429365 5.584014 48 H 3.437352 5.711751 5.402554 10.237562 6.526034 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043967 9.095296 9.064662 7.974346 6.757399 27 C 8.753682 9.675550 9.449536 8.246400 7.150932 28 C 10.135467 11.061954 10.819589 9.598901 8.523072 29 C 10.860850 11.886307 11.773400 10.611632 9.455958 30 C 10.304104 11.426248 11.474094 10.408334 9.168032 31 C 8.939532 10.082260 10.184396 9.166571 7.897618 32 H 7.961451 8.409802 8.122343 7.342241 6.833020 33 H 9.074349 10.042601 10.102580 9.204873 8.143748 34 H 5.179009 6.061200 5.892626 4.777450 3.602350 35 H 6.795754 8.068045 8.396393 7.547401 6.171041 36 H 2.926243 4.245354 5.259348 5.274090 4.278186 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346629 9.153964 8.794073 7.535898 6.541439 42 H 11.940589 12.956664 12.818189 11.637400 10.501591 43 H 11.006191 12.180328 12.314505 11.298484 10.026346 44 H 7.009819 8.170433 8.493608 7.737353 6.503352 45 H 5.354460 6.448477 6.740294 6.029091 4.845206 46 H 6.433738 7.419230 7.289213 6.132035 4.900398 47 H 6.785126 7.937609 8.078438 7.110132 5.798174 48 H 7.830438 8.931648 8.923162 7.811628 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559464 5.489730 6.288527 7.070892 7.125314 33 H 3.023677 3.474712 3.842818 3.850821 3.438845 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739623 4.020377 4.968556 5.018171 4.061898 36 H 7.288565 8.333958 9.611413 10.006658 9.159552 37 H 8.325737 9.173664 10.536554 11.145114 10.464833 38 H 10.067704 10.692643 12.078840 12.871380 12.364741 39 H 8.216008 8.306831 9.612531 10.720261 10.656631 40 H 5.950255 6.228673 7.581882 8.567263 8.372367 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732425 3.970365 4.894565 4.944680 4.015149 45 H 3.456324 4.470863 5.686728 6.108036 5.410790 46 H 3.350486 3.703005 4.814109 5.530134 5.300839 47 H 4.011210 4.738140 5.668124 6.001979 5.446015 48 H 2.670073 3.182482 3.949135 4.294567 3.925136 31 32 33 34 35 31 C 0.000000 32 H 6.418164 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862874 4.853634 0.000000 35 H 2.791648 7.124061 4.752215 3.541859 0.000000 36 H 7.798282 8.806787 8.537960 5.323974 5.198300 37 H 9.082757 8.425470 9.243001 5.705994 6.799964 38 H 11.007771 9.174120 10.884082 7.083632 8.937505 39 H 9.486299 7.381386 9.486314 5.055304 8.092463 40 H 7.157366 6.448736 7.553596 2.814698 5.629190 41 H 3.371398 5.128036 4.042754 3.179068 4.515203 42 H 3.388392 7.834760 4.611955 6.934997 6.025924 43 H 2.133653 7.924435 3.976091 6.558098 4.528857 44 H 2.785119 5.162857 2.717445 3.615221 2.595555 45 H 4.093635 4.587897 3.808333 2.507212 3.089898 46 H 4.294034 7.284433 6.152543 2.665267 3.062199 47 H 4.448204 8.523821 6.767991 3.942103 2.518469 48 H 3.120786 7.771689 5.644171 3.757236 2.484909 36 37 38 39 40 36 H 0.000000 37 H 2.310843 0.000000 38 H 4.712568 2.467077 0.000000 39 H 6.288173 4.957762 4.297555 0.000000 40 H 4.745741 4.295139 4.958357 2.482345 0.000000 41 H 8.269454 8.879620 10.194084 7.491475 5.571804 42 H 11.069009 12.228255 13.945834 11.707571 9.593790 43 H 9.642468 11.080591 13.085188 11.601533 9.275517 44 H 5.970084 7.005061 8.972228 8.267514 6.075639 45 H 4.825254 5.458152 7.269074 6.604374 4.537477 46 H 5.807190 6.869199 8.447707 6.360254 4.012946 47 H 5.387669 6.975025 8.873099 7.526457 5.129211 48 H 6.709974 8.108910 9.924255 8.078627 5.685060 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462850 5.941248 4.488305 0.000000 45 H 4.550862 7.162897 6.057594 1.779488 0.000000 46 H 3.532092 6.495000 6.137241 4.755933 4.368294 47 H 4.903780 6.924688 6.030553 4.929582 4.843698 48 H 3.521111 5.198983 4.637127 4.447552 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368832 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2237703883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000010 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3308 1983. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2346 1316. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 -0.000004168 -0.000002099 2 9 -0.000001134 -0.000001873 -0.000000605 3 9 0.000002066 0.000004306 0.000001446 4 8 0.000000858 0.000001426 0.000000408 5 7 -0.000002697 0.000001185 0.000001543 6 7 -0.000003075 0.000001985 0.000001876 7 7 -0.000003842 0.000003392 0.000002744 8 7 0.000000777 -0.000001426 -0.000000916 9 7 0.000001282 0.000001676 0.000000457 10 6 -0.000004010 0.000003154 0.000002763 11 6 -0.000003783 0.000001672 0.000002004 12 6 -0.000002019 -0.000000398 0.000000415 13 6 -0.000000176 -0.000000008 -0.000000024 14 6 0.000000912 -0.000001438 -0.000000985 15 6 0.000002969 -0.000001149 -0.000001449 16 6 0.000000678 -0.000002252 -0.000001227 17 6 -0.000000063 -0.000004047 -0.000001946 18 6 0.000000512 -0.000002174 -0.000001352 19 6 0.000000913 0.000001036 -0.000000084 20 6 0.000000556 -0.000001447 -0.000000831 21 6 -0.000000184 -0.000002215 -0.000000909 22 6 0.000000160 -0.000001556 -0.000000688 23 6 0.000000971 0.000000168 -0.000000154 24 6 0.000001745 0.000000956 0.000000085 25 6 0.000001646 0.000000079 -0.000000433 26 6 0.000000211 0.000000651 0.000000153 27 6 0.000000955 0.000002231 0.000000872 28 6 0.000001130 0.000002811 0.000001105 29 6 0.000000569 0.000001851 0.000000669 30 6 -0.000000324 0.000000266 0.000000278 31 6 -0.000000363 -0.000000342 -0.000000022 32 1 -0.000004084 0.000004237 0.000003302 33 1 -0.000003566 0.000001429 0.000001715 34 1 0.000000597 0.000000755 0.000000176 35 1 0.000000276 -0.000002680 -0.000001366 36 1 -0.000000280 -0.000004926 -0.000002279 37 1 -0.000000905 -0.000003454 -0.000001429 38 1 -0.000000584 -0.000002039 -0.000000873 39 1 0.000002345 0.000002262 0.000000349 40 1 0.000002100 0.000000814 -0.000000250 41 1 0.000001483 0.000003032 0.000000989 42 1 0.000000705 0.000002350 0.000000882 43 1 -0.000000752 -0.000000570 -0.000000065 44 1 -0.000002659 -0.000001315 0.000000255 45 1 -0.000002185 -0.000000879 0.000000171 46 1 0.000003505 -0.000000256 -0.000001114 47 1 0.000003563 -0.000002294 -0.000002239 48 1 0.000003150 -0.000000818 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000073 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 49 DE= -4.55D-12 DEPred=-1.51D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00132 0.00283 0.00327 0.00408 0.00689 Eigenvalues --- 0.01003 0.01036 0.01277 0.01409 0.01640 Eigenvalues --- 0.01657 0.01817 0.01907 0.02101 0.02105 Eigenvalues --- 0.02153 0.02162 0.02191 0.02196 0.02203 Eigenvalues --- 0.02210 0.02221 0.02224 0.02228 0.02237 Eigenvalues --- 0.02256 0.02262 0.02276 0.02294 0.02436 Eigenvalues --- 0.02482 0.02581 0.02803 0.03562 0.04605 Eigenvalues --- 0.04893 0.05048 0.05334 0.05466 0.05566 Eigenvalues --- 0.05679 0.05951 0.06510 0.06984 0.07266 Eigenvalues --- 0.07746 0.08212 0.08665 0.09485 0.12657 Eigenvalues --- 0.15221 0.15470 0.15886 0.15969 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16023 0.16034 0.16154 0.16831 0.17567 Eigenvalues --- 0.18948 0.19607 0.21777 0.22014 0.22136 Eigenvalues --- 0.22703 0.22985 0.23401 0.23665 0.24182 Eigenvalues --- 0.24610 0.24737 0.24876 0.24981 0.24999 Eigenvalues --- 0.25249 0.25627 0.25974 0.26696 0.27937 Eigenvalues --- 0.28809 0.29331 0.29613 0.30694 0.32290 Eigenvalues --- 0.33215 0.33551 0.34068 0.34546 0.34562 Eigenvalues --- 0.34651 0.34761 0.35029 0.35382 0.35487 Eigenvalues --- 0.35498 0.35538 0.35549 0.35585 0.35719 Eigenvalues --- 0.35813 0.35937 0.36188 0.36466 0.37263 Eigenvalues --- 0.38992 0.39424 0.40340 0.42529 0.42931 Eigenvalues --- 0.43021 0.43886 0.45805 0.45963 0.46676 Eigenvalues --- 0.46937 0.47143 0.47480 0.47738 0.48067 Eigenvalues --- 0.48550 0.49157 0.50318 0.50689 0.52483 Eigenvalues --- 0.52997 0.53843 0.54402 0.57350 0.59951 Eigenvalues --- 0.64850 0.67699 1.29855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.78782500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31889313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93630 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 -0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98738 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16388 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 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0.00000 0.00000 -0.01013 D11 3.13684 0.00000 0.00000 0.00000 0.00000 3.13685 D12 -3.07274 0.00000 0.00000 0.00001 0.00001 -3.07273 D13 0.07423 0.00000 0.00000 0.00001 0.00001 0.07424 D14 -1.58703 0.00000 0.00000 0.00001 0.00001 -1.58702 D15 2.55855 0.00000 0.00000 0.00001 0.00001 2.55856 D16 0.50386 0.00000 0.00000 0.00001 0.00001 0.50387 D17 1.46810 0.00000 0.00000 0.00000 0.00000 1.46811 D18 -0.66950 0.00000 0.00000 0.00000 0.00000 -0.66950 D19 -2.72419 -0.00000 0.00000 0.00000 0.00000 -2.72419 D20 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13691 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D24 0.00720 -0.00000 0.00000 -0.00000 -0.00000 0.00720 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D28 0.01187 0.00000 0.00000 0.00000 0.00000 0.01187 D29 3.13903 0.00000 0.00000 0.00001 0.00001 3.13904 D30 0.92123 -0.00000 0.00000 0.00000 0.00000 0.92123 D31 3.05094 -0.00000 0.00000 0.00000 0.00000 3.05094 D32 -1.11661 0.00000 0.00000 0.00000 0.00000 -1.11660 D33 3.04598 0.00000 0.00000 0.00001 0.00001 3.04598 D34 -1.10750 -0.00000 0.00000 0.00000 0.00000 -1.10749 D35 1.00814 0.00000 0.00000 0.00001 0.00001 1.00815 D36 -1.13202 0.00000 0.00000 0.00001 0.00001 -1.13201 D37 0.99770 -0.00000 0.00000 0.00000 0.00000 0.99770 D38 3.11334 0.00000 0.00000 0.00001 0.00001 3.11334 D39 -0.99681 0.00000 0.00000 0.00001 0.00001 -0.99680 D40 1.12614 0.00000 0.00000 0.00001 0.00001 1.12615 D41 -3.09268 0.00000 0.00000 0.00001 0.00001 -3.09267 D42 -3.11766 0.00000 0.00000 0.00001 0.00001 -3.11765 D43 -0.99471 0.00000 0.00000 0.00001 0.00001 -0.99470 D44 1.06966 0.00000 0.00000 0.00001 0.00001 1.06967 D45 1.06248 0.00000 0.00000 0.00001 0.00001 1.06249 D46 -3.09775 0.00000 0.00000 0.00001 0.00001 -3.09774 D47 -1.03338 0.00000 0.00000 0.00001 0.00001 -1.03337 D48 -0.03125 0.00000 0.00000 0.00001 0.00001 -0.03124 D49 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13566 D50 2.03890 0.00000 0.00000 0.00001 0.00001 2.03890 D51 -1.06553 0.00000 0.00000 0.00000 0.00000 -1.06552 D52 -2.13078 0.00000 0.00000 0.00001 0.00001 -2.13077 D53 1.04798 0.00000 0.00000 0.00001 0.00001 1.04799 D54 1.01044 -0.00000 0.00000 0.00001 0.00001 1.01045 D55 3.10586 -0.00000 0.00000 0.00001 0.00001 3.10587 D56 -1.08149 -0.00000 0.00000 0.00001 0.00001 -1.08148 D57 -1.12267 0.00000 0.00000 0.00001 0.00001 -1.12266 D58 0.97275 0.00000 0.00000 0.00001 0.00001 0.97276 D59 3.06859 0.00000 0.00000 0.00001 0.00001 3.06860 D60 3.09209 0.00000 0.00000 0.00001 0.00001 3.09210 D61 -1.09567 0.00000 0.00000 0.00001 0.00001 -1.09567 D62 1.00016 0.00000 0.00000 0.00001 0.00001 1.00017 D63 2.35391 0.00000 0.00000 0.00000 0.00000 2.35392 D64 -0.80887 0.00000 0.00000 0.00000 0.00000 -0.80886 D65 -1.79149 -0.00000 0.00000 -0.00000 -0.00000 -1.79149 D66 1.32892 -0.00000 0.00000 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-3.13893 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D87 -3.11416 0.00000 0.00000 0.00000 0.00000 -3.11416 D88 0.01748 0.00000 0.00000 -0.00000 -0.00000 0.01748 D89 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D90 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D91 0.00863 -0.00000 0.00000 -0.00000 -0.00000 0.00863 D92 -3.12941 0.00000 0.00000 0.00000 0.00000 -3.12941 D93 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00562 0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D97 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D98 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00384 -0.00000 0.00000 -0.00000 -0.00000 0.00384 D101 -3.10694 0.00000 0.00000 -0.00000 -0.00000 -3.10694 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.400901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964128 7.929893 6.648864 2 9 0 -2.037567 10.789944 2.893230 3 9 0 2.327132 9.578278 -0.075648 4 8 0 1.106916 8.410589 4.411565 5 7 0 1.141267 11.148660 5.065999 6 7 0 2.166209 10.869293 5.895507 7 7 0 2.746641 12.497958 4.439411 8 7 0 -0.478319 7.356343 6.487916 9 7 0 3.707281 4.247079 12.059655 10 6 0 3.101879 11.703076 5.483606 11 6 0 1.508024 12.114901 4.202012 12 6 0 -0.087008 10.386179 5.128832 13 6 0 -0.047950 9.169273 4.169089 14 6 0 -1.327996 8.296896 4.356259 15 6 0 -1.292891 7.067525 3.438559 16 6 0 -1.457413 7.850993 5.789332 17 6 0 -2.195860 7.247621 8.025633 18 6 0 -0.874420 7.014059 7.765966 19 6 0 2.936639 4.718725 11.336202 20 6 0 0.109128 6.433437 8.698338 21 6 0 -0.140613 6.390736 10.075609 22 6 0 0.781070 5.827121 10.943561 23 6 0 1.976461 5.303339 10.438321 24 6 0 2.241971 5.350234 9.066013 25 6 0 1.311258 5.912900 8.205223 26 6 0 0.046132 9.669477 2.732557 27 6 0 1.161508 9.374756 1.949898 28 6 0 1.245193 9.874597 0.659130 29 6 0 0.256637 10.669367 0.100960 30 6 0 -0.860704 10.970374 0.873278 31 6 0 -0.943754 10.468664 2.161026 32 1 0 4.072731 11.744227 5.955819 33 1 0 0.845900 12.498908 3.437791 34 1 0 1.017189 8.018939 5.297463 35 1 0 -2.197839 8.911701 4.109469 36 1 0 -2.752773 7.038169 8.926548 37 1 0 -1.053535 6.817899 10.477048 38 1 0 0.587998 5.797022 12.009903 39 1 0 3.171687 4.944677 8.683187 40 1 0 1.506374 5.947836 7.139672 41 1 0 1.959976 8.766582 2.354903 42 1 0 0.366802 11.039897 -0.910999 43 1 0 -1.666936 11.587400 0.494318 44 1 0 -0.928733 11.038037 4.887286 45 1 0 -0.183389 10.043581 6.160901 46 1 0 -0.398677 6.477202 3.647634 47 1 0 -2.175097 6.444813 3.602899 48 1 0 -1.273761 7.373833 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810738 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670116 4.225453 4.794528 0.000000 5 N 5.451623 3.867117 5.505353 2.815404 0.000000 6 N 5.960535 5.166401 6.111244 3.060949 1.347826 7 N 7.639488 5.310050 5.393169 4.404095 2.188708 8 N 2.556190 5.209860 7.475823 2.817027 4.361947 9 N 9.345986 12.642615 13.326367 9.087903 10.155169 10 C 7.238175 5.827329 6.001692 3.996200 2.079849 11 C 6.595568 4.004952 5.040215 3.731852 1.347073 12 C 4.076966 2.994265 5.793737 2.417205 1.447061 13 C 4.023610 2.865828 4.881198 1.402895 2.477228 14 C 2.840362 2.976448 5.885890 2.438192 3.838431 15 C 3.720587 3.835144 5.635432 2.917128 5.022883 16 C 1.736436 4.166704 7.190569 2.964317 4.260394 17 C 1.717912 6.238163 9.566617 5.032128 5.925703 18 C 2.540383 6.273259 8.849636 4.138598 5.333643 19 C 8.191568 11.527629 12.418417 8.057813 9.158760 20 C 3.985552 7.568801 9.580835 4.825053 6.040905 21 C 4.699342 8.633542 10.922372 6.141460 7.026895 22 C 6.073926 9.868241 11.742421 7.031889 7.936893 23 C 6.757823 10.155966 11.355246 6.836146 7.982930 24 C 6.292910 9.274058 10.072416 5.684893 7.129755 25 C 4.976890 7.950941 9.112618 4.546652 6.107111 26 C 5.236915 2.371300 3.619019 2.351410 2.971911 27 C 6.417849 3.623081 2.345834 2.644315 3.585698 28 C 7.574772 4.074994 1.341006 4.030286 4.588522 29 C 7.794427 3.615893 2.347044 4.940280 5.065955 30 C 6.857573 2.344731 3.605648 4.789937 4.649579 31 C 5.537867 1.354906 4.061305 3.675030 3.639860 32 H 8.034104 6.901149 6.642066 4.721643 3.120891 33 H 6.760415 3.395805 4.802956 4.210786 2.135760 34 H 4.205366 4.773924 5.746113 0.972757 3.140720 35 H 2.828369 2.243373 6.199588 3.356156 4.131412 36 H 2.455134 7.140607 10.644112 6.096377 6.852994 37 H 4.420620 8.617410 11.419632 6.632820 7.269945 38 H 6.775505 10.720849 12.782137 8.052003 8.784301 39 H 7.120267 9.737920 9.944884 5.875592 7.462979 40 H 4.914757 7.351041 8.118780 3.696930 5.610882 41 H 6.586726 4.512665 2.588674 2.254839 3.700624 42 H 8.827160 4.507285 2.583996 5.982534 6.027946 43 H 7.275886 2.555011 4.507107 5.755971 5.383193 44 H 4.111758 2.295065 6.112468 3.357627 2.080643 45 H 3.526797 3.830498 6.738974 2.718773 2.043214 46 H 4.207045 4.674916 5.559635 2.566785 5.119151 47 H 3.479359 4.404851 6.604573 3.910221 5.938444 48 H 4.615476 3.536416 4.889427 3.290643 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405696 0.000000 9 N 9.177436 11.272442 7.630927 0.000000 10 C 1.319218 1.359549 5.720188 9.960061 0.000000 11 C 2.202878 1.318052 5.640460 11.334985 2.086254 12 C 2.428616 3.600622 3.343671 10.006072 3.468297 13 C 3.282238 4.354648 2.974709 10.029495 4.250828 14 C 4.603909 5.853076 2.480030 10.054716 5.700593 15 C 5.696964 6.841719 3.169467 10.357602 6.707053 16 C 4.717207 6.410198 1.300509 8.887025 5.976551 17 C 6.056533 8.053281 2.307886 7.753944 7.374213 18 C 5.254224 7.365541 1.381110 6.861773 6.557973 19 C 8.247680 10.397995 6.490366 1.157463 9.113800 20 C 5.635979 7.865962 2.466337 5.387514 6.860041 21 C 6.546155 8.797791 3.730682 4.830941 7.734417 22 C 7.268078 9.521949 4.876203 3.507835 8.350097 23 C 7.187002 9.399076 5.083942 2.596179 8.171438 24 C 6.365364 8.529367 4.251004 3.510837 7.343820 25 C 5.534578 7.720405 2.869714 4.834514 6.643768 26 C 3.992310 4.266896 4.441661 11.393031 4.587089 27 C 4.337153 4.297058 5.230356 11.618141 4.655449 28 C 5.409005 4.840133 6.579274 12.950011 5.483264 29 C 6.104360 5.325976 7.232530 14.005824 6.175502 30 C 5.864742 5.297523 6.688168 13.827660 6.123237 31 C 4.876343 4.788328 5.350248 12.582651 5.378704 32 H 2.098564 2.150842 6.344187 9.674584 1.080385 33 H 3.230979 2.148501 6.123953 12.272600 3.147721 34 H 3.130881 4.877383 2.023056 8.196996 4.237150 35 H 5.105586 6.117024 3.321580 10.946898 6.145489 36 H 6.932611 8.954733 3.349821 7.703170 8.239670 37 H 6.911661 9.119072 4.066199 5.637298 8.128154 38 H 8.099662 10.338019 5.836168 3.483493 9.153886 39 H 6.624441 8.674235 4.894680 3.489131 7.477844 40 H 5.118991 7.192619 2.519462 5.651795 6.197659 41 H 4.123081 4.345938 5.001585 10.847174 4.440238 42 H 7.042407 6.034605 8.308233 15.017957 6.986517 43 H 6.661946 5.989368 7.432218 14.714603 6.902751 44 H 3.259394 3.979991 4.039772 10.911123 4.128402 45 H 2.504565 4.191965 2.723081 9.139586 3.742411 46 H 5.560758 6.838818 2.974295 9.622599 6.552438 47 H 6.609010 7.846262 3.468899 10.533239 7.683285 48 H 6.028157 6.827846 4.174226 11.317481 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550320 0.000000 14 C 4.758568 2.549906 1.560318 0.000000 15 C 5.822713 3.914669 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483349 17 C 7.213130 4.763324 4.814477 3.913881 4.678572 18 C 6.663062 4.352664 4.273818 3.671171 4.347922 19 C 10.375020 8.932745 8.948892 8.928047 9.261672 20 C 7.379220 5.329542 5.293730 4.938770 5.480238 21 C 8.365597 6.359012 6.528080 6.144451 6.770246 22 C 9.247331 7.439734 7.599390 7.344419 7.884477 23 C 9.247072 7.634385 7.638517 7.541371 7.924499 24 C 8.364084 6.803402 6.618811 6.603731 6.863860 25 C 7.384390 5.606206 5.361137 5.240574 5.553003 26 C 3.205702 2.504700 1.524034 2.531524 3.010244 27 C 3.563774 3.561936 2.535709 3.626291 3.682866 28 C 4.200006 4.691984 3.806510 4.772757 4.695397 29 C 4.524839 5.047552 4.346577 5.123207 5.149162 30 C 4.242792 4.364588 3.842772 4.415541 4.690381 31 C 3.589838 3.090096 2.554056 3.111796 3.649895 32 H 3.129051 4.453272 5.177142 6.603827 7.549704 33 H 1.081621 2.862440 3.524235 4.819369 5.837324 34 H 4.268235 2.617539 1.931585 2.542247 3.114031 35 H 4.899232 2.769258 2.166084 1.093398 2.161027 36 H 8.139339 5.721723 5.872911 4.949941 5.678921 37 H 8.602086 6.501554 6.806652 6.302921 7.046980 38 H 10.085891 8.298502 8.558906 8.276392 8.866784 39 H 8.617471 7.270658 6.970678 7.085677 7.207293 40 H 6.830998 5.126523 4.649510 4.615097 4.773660 41 H 3.850624 3.808926 2.735909 3.877730 3.826520 42 H 5.347981 6.092031 5.429415 6.175792 6.119883 43 H 4.909748 5.041609 4.687472 5.084967 5.407193 44 H 2.750822 1.091679 2.187204 2.820507 4.242215 45 H 3.314889 1.091709 2.179466 2.760030 4.183187 46 H 5.977164 4.191799 2.764448 2.162653 1.091702 47 H 6.787799 4.714122 3.502572 2.171484 1.092275 48 H 5.787802 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538581 4.937288 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724373 1.399728 26 C 3.861528 6.237673 5.764882 10.338650 6.787228 27 C 4.890997 7.260246 6.598828 10.626967 7.436417 28 C 6.141500 8.544426 7.948745 11.976806 8.818225 29 C 6.575619 8.973490 8.566964 12.993199 9.585394 30 C 5.852707 8.172986 7.947437 12.766194 9.097029 31 C 4.503404 6.807092 6.584410 11.502309 7.754230 32 H 6.765167 7.987416 7.079931 8.921710 7.171893 33 H 5.695446 7.607668 7.195566 11.282169 8.062638 34 H 2.528596 4.285035 3.268253 7.144373 3.860614 35 H 2.120205 4.255056 4.326944 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599671 2.933983 37 H 4.817166 2.738431 2.724065 4.589790 2.159492 38 H 6.862799 5.072328 4.650898 2.670714 3.405995 39 H 6.184629 5.877626 4.636229 2.672974 3.405275 40 H 3.772196 4.022550 2.682770 4.600787 2.148847 41 H 4.930736 7.192732 6.354899 9.899634 7.007737 42 H 7.641420 10.040517 9.645606 14.019815 10.659514 43 H 6.483965 8.708280 8.626726 13.635177 9.850061 44 H 3.354167 5.081544 4.947944 9.821575 6.066599 45 H 2.562937 3.917226 3.497394 8.054341 4.422363 46 H 2.755919 4.794818 4.180335 8.563332 5.076356 47 H 2.696832 4.495054 4.398514 9.429380 5.584023 48 H 3.437352 5.711751 5.402553 10.237564 6.526034 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043968 9.095297 9.064663 7.974348 6.757402 27 C 8.753689 9.675558 9.449545 8.246409 7.150941 28 C 10.135474 11.061962 10.819599 9.598912 8.523082 29 C 10.860852 11.886311 11.773405 10.611640 9.455965 30 C 10.304101 11.426245 11.474093 10.408336 9.168035 31 C 8.939528 10.082256 10.184392 9.166571 7.897619 32 H 7.961457 8.409800 8.122327 7.342215 6.833002 33 H 9.074337 10.042586 10.102564 9.204859 8.143738 34 H 5.179018 6.061208 5.892631 4.777452 3.602352 35 H 6.795753 8.068045 8.396393 7.547403 6.171042 36 H 2.926241 4.245353 5.259348 5.274092 4.278187 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874302 3.393735 2.146863 1.083831 41 H 8.346641 9.153978 8.794087 7.535911 6.541451 42 H 11.940591 12.956668 12.818196 11.637409 10.501599 43 H 11.006186 12.180322 12.314502 11.298484 10.026347 44 H 7.009796 8.170407 8.493579 7.737327 6.503329 45 H 5.354442 6.448454 6.740264 6.029059 4.845178 46 H 6.433734 7.419229 7.289215 6.132039 4.900401 47 H 6.785133 7.937619 8.078452 7.110148 5.798188 48 H 7.830437 8.931648 8.923164 7.811630 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489719 6.288513 7.070875 7.125297 33 H 3.023685 3.474732 3.842838 3.850831 3.438843 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968549 5.018166 4.061895 36 H 7.288564 8.333959 9.611413 10.006655 9.159547 37 H 8.325737 9.173670 10.536559 11.145114 10.464828 38 H 10.067704 10.692651 12.078848 12.871382 12.364737 39 H 8.216010 8.306840 9.612543 10.720271 10.656635 40 H 5.950259 6.228681 7.581893 8.567273 8.372373 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350498 3.703013 4.814121 5.530152 5.300860 47 H 4.011210 4.738134 5.668120 6.001980 5.446022 48 H 2.670073 3.182469 3.949128 4.294573 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862873 4.853642 0.000000 35 H 2.791647 7.124061 4.752216 3.541858 0.000000 36 H 7.798278 8.806799 8.537949 5.323981 5.198300 37 H 9.082751 8.425486 9.242989 5.706005 6.799963 38 H 11.007765 9.174123 10.884066 7.083641 8.937503 39 H 9.486300 7.381348 9.486299 5.055301 8.092464 40 H 7.157370 6.448709 7.553588 2.814694 5.629194 41 H 3.371398 5.128030 4.042780 3.179069 4.515195 42 H 3.388392 7.834742 4.611966 6.934998 6.025919 43 H 2.133653 7.924416 3.976082 6.558098 4.528857 44 H 2.785123 5.162858 2.717444 3.615219 2.595560 45 H 4.093636 4.587898 3.808332 2.507207 3.089908 46 H 4.294052 7.284419 6.152557 2.665252 3.062199 47 H 4.448211 8.523812 6.767995 3.942095 2.518466 48 H 3.120803 7.771668 5.644180 3.757219 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310839 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958358 2.482344 0.000000 41 H 8.269458 8.879632 10.194098 7.491487 5.571813 42 H 11.069006 12.228255 13.945837 11.707582 9.593801 43 H 9.642461 11.080582 13.085179 11.601535 9.275522 44 H 5.970067 7.005039 8.972201 8.267487 6.075618 45 H 4.825250 5.458141 7.269053 6.604338 4.537447 46 H 5.807183 6.869193 8.447704 6.360261 4.012951 47 H 5.387673 6.975028 8.873108 7.526475 5.129228 48 H 6.709975 8.108908 9.924255 8.078631 5.685063 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550864 7.162899 6.057595 1.779487 0.000000 46 H 3.532091 6.495020 6.137264 4.755935 4.368286 47 H 4.903768 6.924689 6.030565 4.929583 4.843698 48 H 3.521087 5.198990 4.637151 4.447559 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242374978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000002 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3176 2687. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1281 224. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 -0.000004363 -0.000002077 2 9 -0.000001293 -0.000001890 -0.000000506 3 9 0.000001826 0.000004413 0.000001627 4 8 0.000000665 0.000001301 0.000000461 5 7 -0.000003192 0.000001047 0.000001283 6 7 -0.000003009 0.000002109 0.000001922 7 7 -0.000004379 0.000002994 0.000002912 8 7 0.000000886 -0.000001388 -0.000000914 9 7 0.000001200 0.000001588 0.000000349 10 6 -0.000003534 0.000003438 0.000002749 11 6 -0.000003274 0.000001930 0.000001959 12 6 -0.000001931 -0.000000350 0.000000388 13 6 0.000000106 0.000000175 -0.000000007 14 6 0.000000968 -0.000001655 -0.000001052 15 6 0.000002969 -0.000001228 -0.000001429 16 6 0.000000337 -0.000002252 -0.000001373 17 6 0.000000051 -0.000003824 -0.000001922 18 6 0.000000353 -0.000002326 -0.000001101 19 6 0.000001127 0.000001043 0.000000175 20 6 0.000000680 -0.000001420 -0.000000921 21 6 -0.000000080 -0.000002274 -0.000001100 22 6 0.000000093 -0.000001428 -0.000000835 23 6 0.000000960 0.000000115 -0.000000161 24 6 0.000001564 0.000000991 0.000000062 25 6 0.000001453 0.000000230 -0.000000296 26 6 0.000000192 0.000000594 0.000000285 27 6 0.000001060 0.000002250 0.000000743 28 6 0.000001231 0.000002789 0.000000916 29 6 0.000000577 0.000001825 0.000000750 30 6 -0.000000188 0.000000194 0.000000130 31 6 -0.000000386 -0.000000354 -0.000000046 32 1 -0.000004126 0.000004284 0.000003345 33 1 -0.000003527 0.000001260 0.000001714 34 1 0.000000748 0.000000872 0.000000207 35 1 0.000000245 -0.000002523 -0.000001355 36 1 -0.000000199 -0.000004926 -0.000002389 37 1 -0.000000887 -0.000003443 -0.000001417 38 1 -0.000000543 -0.000002070 -0.000000847 39 1 0.000002382 0.000002186 0.000000360 40 1 0.000002062 0.000000783 -0.000000281 41 1 0.000001533 0.000003075 0.000001065 42 1 0.000000702 0.000002304 0.000000966 43 1 -0.000000780 -0.000000607 -0.000000053 44 1 -0.000002680 -0.000001252 0.000000123 45 1 -0.000002195 -0.000000897 0.000000331 46 1 0.000003445 -0.000000200 -0.000001181 47 1 0.000003502 -0.000002328 -0.000002189 48 1 0.000003173 -0.000000790 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000075 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 50 DE= 3.64D-11 DEPred=-1.40D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00205 0.00300 0.00405 0.00685 Eigenvalues --- 0.00997 0.01027 0.01274 0.01429 0.01643 Eigenvalues --- 0.01673 0.01823 0.01919 0.02100 0.02119 Eigenvalues --- 0.02154 0.02162 0.02191 0.02201 0.02203 Eigenvalues --- 0.02211 0.02222 0.02224 0.02229 0.02237 Eigenvalues --- 0.02259 0.02269 0.02277 0.02296 0.02445 Eigenvalues --- 0.02480 0.02641 0.02810 0.03557 0.04589 Eigenvalues --- 0.04934 0.05176 0.05351 0.05504 0.05567 Eigenvalues --- 0.05678 0.05952 0.06501 0.06893 0.07408 Eigenvalues --- 0.07791 0.08216 0.08625 0.09520 0.12730 Eigenvalues --- 0.15354 0.15386 0.15883 0.15964 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16022 0.16036 0.16146 0.16820 0.17746 Eigenvalues --- 0.19001 0.19657 0.21785 0.22010 0.22107 Eigenvalues --- 0.22784 0.22964 0.23416 0.23673 0.24152 Eigenvalues --- 0.24601 0.24769 0.24926 0.24989 0.25004 Eigenvalues --- 0.25226 0.25651 0.25981 0.26778 0.27721 Eigenvalues --- 0.28814 0.29269 0.29607 0.30694 0.32200 Eigenvalues --- 0.33169 0.33566 0.34157 0.34573 0.34586 Eigenvalues --- 0.34670 0.34758 0.35029 0.35384 0.35488 Eigenvalues --- 0.35511 0.35548 0.35556 0.35588 0.35728 Eigenvalues --- 0.35814 0.35893 0.36137 0.36464 0.37177 Eigenvalues --- 0.38955 0.39435 0.40338 0.42519 0.42910 Eigenvalues --- 0.43068 0.43926 0.45808 0.46002 0.46672 Eigenvalues --- 0.46933 0.47270 0.47451 0.47727 0.48050 Eigenvalues --- 0.48578 0.49090 0.50592 0.50691 0.52793 Eigenvalues --- 0.53014 0.53861 0.54420 0.56834 0.59938 Eigenvalues --- 0.64813 0.67338 1.29909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.03426554D-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= 1.82285783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91497 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04758 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 -0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 -0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 0.00000 0.00000 0.00003 0.00003 1.16888 D6 -0.95556 -0.00000 0.00000 0.00002 0.00002 -0.95554 D7 -3.05166 0.00000 0.00000 0.00002 0.00002 -3.05163 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.371519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964105 7.929964 6.648893 2 9 0 -2.037582 10.789918 2.893206 3 9 0 2.327145 9.578272 -0.075639 4 8 0 1.106925 8.410625 4.411585 5 7 0 1.141246 11.148693 5.065992 6 7 0 2.166162 10.869367 5.895546 7 7 0 2.746634 12.497973 4.439400 8 7 0 -0.478314 7.356344 6.487920 9 7 0 3.707261 4.246979 12.059620 10 6 0 3.101842 11.703136 5.483640 11 6 0 1.508028 12.114898 4.201976 12 6 0 -0.087027 10.386206 5.128820 13 6 0 -0.047950 9.169290 4.169092 14 6 0 -1.327987 8.296898 4.356265 15 6 0 -1.292863 7.067518 3.438579 16 6 0 -1.457404 7.851012 5.789342 17 6 0 -2.195839 7.247686 8.025659 18 6 0 -0.874409 7.014083 7.765978 19 6 0 2.936625 4.718649 11.336177 20 6 0 0.109134 6.433438 8.698342 21 6 0 -0.140599 6.390735 10.075614 22 6 0 0.781079 5.827095 10.943557 23 6 0 1.976455 5.303291 10.438305 24 6 0 2.241957 5.350188 9.065996 25 6 0 1.311250 5.912879 8.205215 26 6 0 0.046132 9.669476 2.732555 27 6 0 1.161515 9.374760 1.949904 28 6 0 1.245200 9.874586 0.659131 29 6 0 0.256635 10.669336 0.100947 30 6 0 -0.860714 10.970338 0.873257 31 6 0 -0.943762 10.468643 2.161010 32 1 0 4.072677 11.744312 5.955884 33 1 0 0.845927 12.498868 3.437716 34 1 0 1.017191 8.018966 5.297479 35 1 0 -2.197836 8.911690 4.109465 36 1 0 -2.752747 7.038257 8.926582 37 1 0 -1.053510 6.817913 10.477062 38 1 0 0.588013 5.796993 12.009899 39 1 0 3.171661 4.944613 8.683161 40 1 0 1.506359 5.947816 7.139663 41 1 0 1.959990 8.766602 2.354920 42 1 0 0.366799 11.039855 -0.911016 43 1 0 -1.666952 11.587349 0.494285 44 1 0 -0.928754 11.038056 4.887262 45 1 0 -0.183412 10.043619 6.160892 46 1 0 -0.398643 6.477207 3.647665 47 1 0 -2.175062 6.444798 3.602921 48 1 0 -1.273731 7.373816 2.390235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810713 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670104 4.225451 4.794530 0.000000 5 N 5.451578 3.867126 5.505356 2.815394 0.000000 6 N 5.960475 5.166412 6.111292 3.060969 1.347826 7 N 7.639444 5.310075 5.393163 4.404070 2.188708 8 N 2.556190 5.209866 7.475819 2.817030 4.361968 9 N 9.345987 12.642642 13.326362 9.087911 10.155241 10 C 7.238118 5.827349 6.001732 3.996201 2.079849 11 C 6.595533 4.004972 5.040180 3.731817 1.347073 12 C 4.076926 2.994264 5.793737 2.417203 1.447062 13 C 4.023593 2.865826 4.881198 1.402894 2.477227 14 C 2.840363 2.976443 5.885889 2.438195 3.838432 15 C 3.720615 3.835139 5.635430 2.917132 5.022882 16 C 1.736436 4.166698 7.190566 2.964315 4.260389 17 C 1.717912 6.238150 9.566611 5.032117 5.925675 18 C 2.540383 6.273261 8.849631 4.138594 5.333647 19 C 8.191569 11.527653 12.418412 8.057819 9.158825 20 C 3.985553 7.568811 9.580829 4.825053 6.040931 21 C 4.699344 8.633559 10.922367 6.141457 7.026920 22 C 6.073928 9.868262 11.742416 7.031888 7.936932 23 C 6.757824 10.155987 11.355240 6.836151 7.982985 24 C 6.292910 9.274074 10.072410 5.684902 7.129815 25 C 4.976890 7.950951 9.112612 4.546659 6.107157 26 C 5.236901 2.371300 3.619019 2.351410 2.971916 27 C 6.417840 3.623081 2.345834 2.644316 3.585701 28 C 7.574764 4.074995 1.341005 4.030288 4.588527 29 C 7.794416 3.615893 2.347044 4.940280 5.065964 30 C 6.857558 2.344732 3.605648 4.789938 4.649589 31 C 5.537849 1.354906 4.061305 3.675030 3.639869 32 H 8.034042 6.901169 6.642130 4.721654 3.120891 33 H 6.760391 3.395825 4.802869 4.210733 2.135760 34 H 4.205349 4.773923 5.746113 0.972758 3.140727 35 H 2.828365 2.243369 6.199588 3.356158 4.131416 36 H 2.455134 7.140591 10.644105 6.096364 6.852957 37 H 4.420624 8.617429 11.419629 6.632814 7.269958 38 H 6.775507 10.720874 12.782132 8.052001 8.784339 39 H 7.120266 9.737935 9.944878 5.875605 7.463049 40 H 4.914755 7.351045 8.118774 3.696943 5.610931 41 H 6.586720 4.512665 2.588674 2.254841 3.700623 42 H 8.827149 4.507285 2.583996 5.982535 6.027954 43 H 7.275869 2.555012 4.507107 5.755972 5.383205 44 H 4.111719 2.295066 6.112466 3.357627 2.080646 45 H 3.526746 3.830494 6.738974 2.718771 2.043212 46 H 4.207073 4.674912 5.559633 2.566791 5.119149 47 H 3.479404 4.404845 6.604570 3.910225 5.938443 48 H 4.615500 3.536410 4.889424 3.290647 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436833 6.405706 0.000000 9 N 9.177516 11.272508 7.630926 0.000000 10 C 1.319218 1.359549 5.720200 9.960136 0.000000 11 C 2.202878 1.318052 5.640473 11.335050 2.086253 12 C 2.428615 3.600624 3.343699 10.006134 3.468297 13 C 3.282254 4.354641 2.974718 10.029515 4.250835 14 C 4.603917 5.853074 2.480027 10.054712 5.700598 15 C 5.696980 6.841711 3.169446 10.357559 6.707060 16 C 4.717199 6.410189 1.300509 8.887024 5.976540 17 C 6.056484 8.053248 2.307886 7.753945 7.374165 18 C 5.254217 7.365535 1.381110 6.861773 6.557961 19 C 8.247751 10.398053 6.490365 1.157463 9.113865 20 C 5.635999 7.865975 2.466336 5.387514 6.860052 21 C 6.546163 8.797805 3.730684 4.830941 7.734420 22 C 7.268106 9.521978 4.876205 3.507835 8.350119 23 C 7.187061 9.399121 5.083941 2.596179 8.171488 24 C 6.365440 8.529415 4.251002 3.510836 7.343883 25 C 5.534637 7.720437 2.869710 4.834514 6.643814 26 C 3.992339 4.266898 4.441665 11.393045 4.587112 27 C 4.337194 4.297051 5.230356 11.618145 4.655479 28 C 5.409049 4.840134 6.579273 12.950014 5.483302 29 C 6.104398 5.325991 7.232530 14.005832 6.175542 30 C 5.864772 5.297546 6.688170 13.827677 6.123272 31 C 4.876367 4.788346 5.350252 12.582670 5.378731 32 H 2.098564 2.150842 6.344198 9.674664 1.080385 33 H 3.230979 2.148501 6.123962 12.272658 3.147721 34 H 3.130911 4.877374 2.023055 8.197006 4.237161 35 H 5.105591 6.117031 3.321582 10.946902 6.145495 36 H 6.932549 8.954691 3.349820 7.703172 8.239609 37 H 6.911646 9.119075 4.066204 5.637298 8.128137 38 H 8.099682 10.338048 5.836171 3.483493 9.153902 39 H 6.624540 8.674295 4.894676 3.489131 7.477931 40 H 5.119065 7.192653 2.519454 5.651795 6.197716 41 H 4.123124 4.345917 5.001584 10.847172 4.440264 42 H 7.042447 6.034623 8.308232 15.017964 6.986560 43 H 6.661972 5.989399 7.432221 14.714624 6.902786 44 H 3.259386 3.980002 4.039803 10.911191 4.128402 45 H 2.504549 4.191964 2.723115 9.139658 3.742400 46 H 5.560778 6.838803 2.974269 9.622544 6.552444 47 H 6.609021 7.846255 3.468874 10.533180 7.683290 48 H 6.028179 6.827839 4.174209 11.317438 6.888962 11 12 13 14 15 11 C 0.000000 12 C 2.528165 0.000000 13 C 3.331480 1.550320 0.000000 14 C 4.758562 2.549909 1.560319 0.000000 15 C 5.822698 3.914671 2.549686 1.534521 0.000000 16 C 5.430860 2.956591 2.519846 1.506410 2.483349 17 C 7.213109 4.763305 4.814467 3.913880 4.678582 18 C 6.663065 4.352676 4.273820 3.671169 4.347912 19 C 10.375077 8.932802 8.948910 8.928043 9.261631 20 C 7.379241 5.329572 5.293737 4.938768 5.480215 21 C 8.365623 6.359043 6.528089 6.144453 6.770228 22 C 9.247369 7.439776 7.599403 7.344419 7.884451 23 C 9.247120 7.634436 7.638533 7.541368 7.924462 24 C 8.364129 6.803455 6.618827 6.603723 6.863818 25 C 7.384422 5.606250 5.361149 5.240566 5.552965 26 C 3.205687 2.504699 1.524033 2.531523 3.010242 27 C 3.563742 3.561936 2.535709 3.626291 3.682864 28 C 4.199979 4.691984 3.806509 4.772756 4.695394 29 C 4.524828 5.047551 4.346575 5.123204 5.149157 30 C 4.242796 4.364587 3.842771 4.415538 4.690376 31 C 3.589842 3.090095 2.554054 3.111792 3.649891 32 H 3.129050 4.453271 5.177155 6.603834 7.549718 33 H 1.081621 2.862442 3.524205 4.819356 5.837292 34 H 4.268221 2.617551 1.931587 2.542241 3.114018 35 H 4.899238 2.769260 2.166085 1.093398 2.161027 36 H 8.139312 5.721697 5.872898 4.949940 5.678934 37 H 8.602107 6.501577 6.806659 6.302927 7.046974 38 H 10.085932 8.298542 8.558918 8.276394 8.866762 39 H 8.617522 7.270717 6.970696 7.085667 7.207242 40 H 6.831026 5.126566 4.649523 4.615085 4.773615 41 H 3.850581 3.808926 2.735909 3.877731 3.826519 42 H 5.347972 6.092030 5.429413 6.175788 6.119878 43 H 4.909763 5.041609 4.687471 5.084964 5.407188 44 H 2.750839 1.091679 2.187207 2.820513 4.242220 45 H 3.314894 1.091709 2.179465 2.760030 4.183186 46 H 5.977141 4.191802 2.764449 2.162653 1.091702 47 H 6.787788 4.714124 3.502572 2.171483 1.092275 48 H 5.787784 4.240591 2.809021 2.172625 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715773 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724372 1.399727 26 C 3.861525 6.237663 5.764880 10.338662 6.787232 27 C 4.890994 7.260238 6.598825 10.626970 7.436416 28 C 6.141497 8.544419 7.948742 11.976808 8.818223 29 C 6.575615 8.973482 8.566961 12.993206 9.585394 30 C 5.852702 8.172977 7.947436 12.766209 9.097033 31 C 4.503400 6.807082 6.584410 11.502327 7.754236 32 H 6.765155 7.987359 7.079913 8.921777 7.171898 33 H 5.695441 7.607659 7.195573 11.282221 8.062660 34 H 2.528588 4.285020 3.268245 7.144381 3.860612 35 H 2.120204 4.255055 4.326946 9.806613 5.702775 36 H 3.490094 1.079662 2.208108 6.599673 2.933985 37 H 4.817172 2.738430 2.724066 4.589789 2.159493 38 H 6.862802 5.072328 4.650898 2.670713 3.405995 39 H 6.184625 5.877628 4.636228 2.672975 3.405275 40 H 3.772189 4.022551 2.682769 4.600787 2.148847 41 H 4.930734 7.192725 6.354894 9.899631 7.007732 42 H 7.641415 10.040508 9.645603 14.019821 10.659513 43 H 6.483961 8.708271 8.626726 13.635196 9.850067 44 H 3.354172 5.081530 4.947961 9.821638 6.066634 45 H 2.562933 3.917200 3.497408 8.054409 4.422401 46 H 2.755920 4.794828 4.180321 8.563279 5.076326 47 H 2.696833 4.495072 4.398503 9.429326 5.583994 48 H 3.437351 5.711760 5.402544 10.237524 6.526013 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095305 9.064673 7.974357 6.757407 27 C 8.753689 9.675559 9.449546 8.246411 7.150941 28 C 10.135473 11.061963 10.819599 9.598911 8.523079 29 C 10.860856 11.886316 11.773410 10.611641 9.455964 30 C 10.304111 11.426258 11.474105 10.408344 9.168038 31 C 8.939539 10.082270 10.184406 9.166581 7.897625 32 H 7.961448 8.409813 8.122376 7.342285 6.833050 33 H 9.074371 10.042629 10.102607 9.204893 8.143760 34 H 5.179014 6.061207 5.892637 4.777462 3.602360 35 H 6.795762 8.068053 8.396396 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346636 9.153972 8.794083 7.535909 6.541448 42 H 11.940595 12.956673 12.818200 11.637409 10.501597 43 H 11.006199 12.180339 12.314517 11.298494 10.026352 44 H 7.009835 8.170456 8.493636 7.737382 6.503374 45 H 5.354478 6.448503 6.740326 6.029124 4.845232 46 H 6.433708 7.419193 7.289167 6.131986 4.900354 47 H 6.785110 7.937585 8.078404 7.110093 5.798140 48 H 7.830421 8.931624 8.923128 7.811589 6.529201 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823011 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559484 5.489765 6.288569 7.070929 7.125341 33 H 3.023638 3.474656 3.842761 3.850776 3.438819 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020371 4.968548 5.018163 4.061892 36 H 7.288553 8.333950 9.611404 10.006645 9.159536 37 H 8.325744 9.173670 10.536560 11.145120 10.464840 38 H 10.067714 10.692652 12.078850 12.871390 12.364753 39 H 8.216019 8.306842 9.612542 10.720272 10.656642 40 H 5.950262 6.228681 7.581889 8.567268 8.372372 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894572 4.944685 4.015152 45 H 3.456323 4.470864 5.686729 6.108036 5.410789 46 H 3.350497 3.703012 4.814119 5.530149 5.300856 47 H 4.011208 4.738132 5.668116 6.001974 5.446016 48 H 2.670070 3.182466 3.949124 4.294567 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418182 0.000000 33 H 2.992453 4.162024 0.000000 34 H 4.436631 4.862890 4.853615 0.000000 35 H 2.791645 7.124069 4.752219 3.541855 0.000000 36 H 7.798265 8.806726 8.537937 5.323965 5.198297 37 H 9.082763 8.425453 9.243025 5.705998 6.799977 38 H 11.007782 9.174126 10.884116 7.083639 8.937514 39 H 9.486309 7.381448 9.486333 5.055317 8.092460 40 H 7.157371 6.448774 7.553600 2.814710 5.629185 41 H 3.371398 5.128074 4.042696 3.179069 4.515196 42 H 3.388391 7.834801 4.611914 6.934998 6.025916 43 H 2.133654 7.924458 3.976080 6.558098 4.528853 44 H 2.785121 5.162855 2.717471 3.615230 2.595567 45 H 4.093633 4.587884 3.808343 2.507219 3.089907 46 H 4.294049 7.284434 6.152515 2.665238 3.062199 47 H 4.448206 8.523822 6.767972 3.942082 2.518465 48 H 3.120798 7.771690 5.644141 3.757208 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269450 8.879626 10.194092 7.491487 5.571813 42 H 11.068996 12.228262 13.945845 11.707581 9.593795 43 H 9.642449 11.080599 13.085200 11.601543 9.275521 44 H 5.970046 7.005073 8.972251 8.267546 6.075660 45 H 4.825217 5.458165 7.269099 6.604409 4.537501 46 H 5.807198 6.869177 8.447671 6.360199 4.012897 47 H 5.387697 6.975020 8.873078 7.526410 5.129171 48 H 6.709987 8.108903 9.924234 8.078580 5.685020 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941252 4.488307 0.000000 45 H 4.550864 7.162898 6.057593 1.779488 0.000000 46 H 3.532091 6.495016 6.137260 4.755940 4.368286 47 H 4.903768 6.924683 6.030558 4.929588 4.843697 48 H 3.521086 5.198984 4.637144 4.447562 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239161567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000063 0.000019 -0.000015 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000004443 -0.000002201 2 9 -0.000001214 -0.000001812 -0.000000623 3 9 0.000002093 0.000004338 0.000001412 4 8 0.000000810 0.000001023 0.000000331 5 7 -0.000003165 0.000001369 0.000001438 6 7 -0.000002587 0.000001701 0.000001562 7 7 -0.000003814 0.000002835 0.000002885 8 7 0.000000625 -0.000001277 -0.000000940 9 7 0.000001154 0.000001784 0.000000341 10 6 -0.000003707 0.000003743 0.000003013 11 6 -0.000004348 0.000001636 0.000002226 12 6 -0.000001765 -0.000000620 0.000000318 13 6 -0.000000691 0.000000170 0.000000230 14 6 0.000001534 -0.000001184 -0.000000909 15 6 0.000002658 -0.000001202 -0.000001328 16 6 0.000000532 -0.000002450 -0.000001208 17 6 -0.000000117 -0.000004010 -0.000001748 18 6 0.000000472 -0.000002227 -0.000001372 19 6 0.000001220 0.000000794 0.000000183 20 6 0.000000532 -0.000001435 -0.000000742 21 6 -0.000000149 -0.000002249 -0.000001058 22 6 0.000000133 -0.000001494 -0.000000848 23 6 0.000000944 0.000000195 -0.000000071 24 6 0.000001521 0.000001052 -0.000000001 25 6 0.000001642 0.000000070 -0.000000444 26 6 0.000000349 0.000000636 0.000000041 27 6 0.000001194 0.000002068 0.000000831 28 6 0.000000826 0.000002884 0.000001167 29 6 0.000000793 0.000001860 0.000000488 30 6 -0.000000236 0.000000176 0.000000404 31 6 -0.000000518 -0.000000235 -0.000000216 32 1 -0.000004056 0.000004243 0.000003336 33 1 -0.000003494 0.000001507 0.000001656 34 1 0.000000622 0.000000966 0.000000116 35 1 0.000000377 -0.000002512 -0.000001374 36 1 -0.000000227 -0.000004915 -0.000002261 37 1 -0.000000904 -0.000003404 -0.000001436 38 1 -0.000000554 -0.000002048 -0.000000814 39 1 0.000002403 0.000002229 0.000000372 40 1 0.000002084 0.000000826 -0.000000281 41 1 0.000001467 0.000003091 0.000001019 42 1 0.000000695 0.000002329 0.000000965 43 1 -0.000000791 -0.000000581 -0.000000029 44 1 -0.000002675 -0.000001276 0.000000049 45 1 -0.000002273 -0.000000736 0.000000351 46 1 0.000003580 -0.000000214 -0.000001160 47 1 0.000003583 -0.000002315 -0.000002242 48 1 0.000003204 -0.000000886 -0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000109 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 51 DE= 4.14D-11 DEPred=-3.37D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00144 0.00277 0.00318 0.00398 0.00691 Eigenvalues --- 0.00976 0.01015 0.01274 0.01422 0.01641 Eigenvalues --- 0.01663 0.01819 0.01922 0.02101 0.02111 Eigenvalues --- 0.02154 0.02162 0.02191 0.02199 0.02204 Eigenvalues --- 0.02211 0.02222 0.02228 0.02229 0.02237 Eigenvalues --- 0.02257 0.02264 0.02277 0.02295 0.02451 Eigenvalues --- 0.02484 0.02677 0.02816 0.03563 0.04587 Eigenvalues --- 0.04929 0.05085 0.05334 0.05476 0.05564 Eigenvalues --- 0.05679 0.05961 0.06511 0.07013 0.07228 Eigenvalues --- 0.07771 0.08208 0.08666 0.09462 0.12675 Eigenvalues --- 0.15166 0.15373 0.15883 0.15967 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16023 0.16047 0.16154 0.16832 0.17506 Eigenvalues --- 0.18966 0.19649 0.21825 0.22012 0.22060 Eigenvalues --- 0.22749 0.22983 0.23416 0.23683 0.24203 Eigenvalues --- 0.24611 0.24743 0.24893 0.24972 0.24999 Eigenvalues --- 0.25258 0.25639 0.26000 0.26799 0.27800 Eigenvalues --- 0.28755 0.29276 0.29612 0.30674 0.32238 Eigenvalues --- 0.33291 0.33583 0.34246 0.34567 0.34592 Eigenvalues --- 0.34682 0.34758 0.35036 0.35389 0.35488 Eigenvalues --- 0.35510 0.35546 0.35551 0.35590 0.35730 Eigenvalues --- 0.35823 0.35927 0.36185 0.36486 0.37198 Eigenvalues --- 0.38954 0.39663 0.40364 0.42524 0.42888 Eigenvalues --- 0.43046 0.43974 0.45806 0.45982 0.46667 Eigenvalues --- 0.46940 0.47159 0.47466 0.47733 0.48052 Eigenvalues --- 0.48621 0.49223 0.50528 0.50674 0.52698 Eigenvalues --- 0.53025 0.53835 0.54389 0.57125 0.60026 Eigenvalues --- 0.64880 0.68293 1.29965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.79805086D-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: 0.50046 0.49954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -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 0.000019 0.000004 NO Predicted change in Energy=-3.994602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929940 6.648883 2 9 0 -2.037575 10.789926 2.893214 3 9 0 2.327146 9.578277 -0.075639 4 8 0 1.106923 8.410609 4.411577 5 7 0 1.141252 11.148683 5.065993 6 7 0 2.166189 10.869333 5.895513 7 7 0 2.746621 12.497985 4.439403 8 7 0 -0.478317 7.356340 6.487918 9 7 0 3.707264 4.247010 12.059633 10 6 0 3.101856 11.703119 5.483611 11 6 0 1.508010 12.114916 4.201998 12 6 0 -0.087019 10.386194 5.128826 13 6 0 -0.047949 9.169282 4.169092 14 6 0 -1.327988 8.296895 4.356263 15 6 0 -1.292869 7.067518 3.438573 16 6 0 -1.457407 7.851003 5.789338 17 6 0 -2.195846 7.247665 8.025651 18 6 0 -0.874414 7.014074 7.765974 19 6 0 2.936627 4.718671 11.336187 20 6 0 0.109131 6.433436 8.698341 21 6 0 -0.140601 6.390743 10.075614 22 6 0 0.781078 5.827111 10.943560 23 6 0 1.976454 5.303305 10.438311 24 6 0 2.241955 5.350191 9.066001 25 6 0 1.311247 5.912875 8.205217 26 6 0 0.046134 9.669476 2.732557 27 6 0 1.161516 9.374759 1.949904 28 6 0 1.245201 9.874592 0.659132 29 6 0 0.256640 10.669348 0.100953 30 6 0 -0.860707 10.970350 0.873265 31 6 0 -0.943757 10.468650 2.161016 32 1 0 4.072703 11.744283 5.955832 33 1 0 0.845890 12.498908 3.437766 34 1 0 1.017193 8.018955 5.297474 35 1 0 -2.197835 8.911691 4.109464 36 1 0 -2.752756 7.038230 8.926572 37 1 0 -1.053512 6.817925 10.477059 38 1 0 0.588014 5.797018 12.009903 39 1 0 3.171659 4.944615 8.683169 40 1 0 1.506355 5.947804 7.139665 41 1 0 1.959989 8.766597 2.354917 42 1 0 0.366804 11.039871 -0.911008 43 1 0 -1.666943 11.587366 0.494297 44 1 0 -0.928747 11.038045 4.887272 45 1 0 -0.183401 10.043603 6.160898 46 1 0 -0.398653 6.477202 3.647659 47 1 0 -2.175072 6.444801 3.602911 48 1 0 -1.273732 7.373818 2.390229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810721 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670108 4.225452 4.794529 0.000000 5 N 5.451592 3.867120 5.505352 2.815402 0.000000 6 N 5.960502 5.166405 6.111252 3.060954 1.347826 7 N 7.639457 5.310056 5.393168 4.404092 2.188708 8 N 2.556190 5.209865 7.475822 2.817030 4.361964 9 N 9.345986 12.642633 13.326364 9.087909 10.155221 10 C 7.238143 5.827335 6.001699 3.996203 2.079849 11 C 6.595539 4.004957 5.040208 3.731847 1.347073 12 C 4.076938 2.994267 5.793736 2.417205 1.447061 13 C 4.023598 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976446 5.885890 2.438193 3.838432 15 C 3.720607 3.835144 5.635433 2.917127 5.022883 16 C 1.736436 4.166701 7.190568 2.964316 4.260393 17 C 1.717912 6.238154 9.566614 5.032122 5.925684 18 C 2.540383 6.273260 8.849634 4.138597 5.333647 19 C 8.191568 11.527646 12.418414 8.057818 9.158807 20 C 3.985552 7.568808 9.580832 4.825054 6.040925 21 C 4.699344 8.633550 10.922366 6.141456 7.026908 22 C 6.073927 9.868253 11.742416 7.031887 7.936916 23 C 6.757824 10.155981 11.355243 6.836150 7.982970 24 C 6.292909 9.274071 10.072416 5.684903 7.129805 25 C 4.976889 7.950951 9.112618 4.546661 6.107152 26 C 5.236905 2.371300 3.619019 2.351410 2.971912 27 C 6.417844 3.623081 2.345834 2.644315 3.585698 28 C 7.574767 4.074994 1.341005 4.030286 4.588522 29 C 7.794420 3.615893 2.347043 4.940280 5.065958 30 C 6.857563 2.344731 3.605647 4.789937 4.649582 31 C 5.537855 1.354906 4.061305 3.675030 3.639862 32 H 8.034072 6.901155 6.642078 4.721648 3.120891 33 H 6.760389 3.395810 4.802939 4.210777 2.135760 34 H 4.205356 4.773924 5.746112 0.972757 3.140728 35 H 2.828367 2.243371 6.199587 3.356156 4.131414 36 H 2.455134 7.140596 10.644108 6.096370 6.852969 37 H 4.420623 8.617417 11.419625 6.632812 7.269944 38 H 6.775507 10.720861 12.782130 8.051999 8.784320 39 H 7.120266 9.737935 9.944886 5.875606 7.463041 40 H 4.914754 7.351050 8.118784 3.696947 5.610932 41 H 6.586723 4.512665 2.588674 2.254839 3.700622 42 H 8.827153 4.507285 2.583996 5.982534 6.027948 43 H 7.275874 2.555011 4.507107 5.755971 5.383197 44 H 4.111727 2.295067 6.112467 3.357627 2.080643 45 H 3.526762 3.830498 6.738974 2.718773 2.043214 46 H 4.207062 4.674917 5.559641 2.566786 5.119152 47 H 3.479392 4.404848 6.604572 3.910222 5.938444 48 H 4.615495 3.536417 4.889424 3.290639 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436831 6.405712 0.000000 9 N 9.177497 11.272504 7.630926 0.000000 10 C 1.319218 1.359549 5.720206 9.960128 0.000000 11 C 2.202878 1.318052 5.640475 11.335038 2.086254 12 C 2.428617 3.600622 3.343689 10.006110 3.468298 13 C 3.282242 4.354647 2.974715 10.029508 4.250830 14 C 4.603912 5.853077 2.480028 10.054713 5.700596 15 C 5.696967 6.841719 3.169451 10.357571 6.707055 16 C 4.717206 6.410196 1.300509 8.887024 5.976549 17 C 6.056510 8.053261 2.307886 7.753945 7.374191 18 C 5.254228 7.365545 1.381110 6.861773 6.557976 19 C 8.247736 10.398050 6.490365 1.157463 9.113861 20 C 5.636002 7.865981 2.466336 5.387514 6.860062 21 C 6.546166 8.797802 3.730682 4.830941 7.734427 22 C 7.268102 9.521973 4.876203 3.507835 8.350121 23 C 7.187050 9.399121 5.083941 2.596179 8.171488 24 C 6.365427 8.529423 4.251003 3.510836 7.343885 25 C 5.534631 7.720449 2.869712 4.834514 6.643820 26 C 3.992315 4.266898 4.441664 11.393040 4.587095 27 C 4.337159 4.297057 5.230358 11.618144 4.655455 28 C 5.409012 4.840134 6.579274 12.950013 5.483272 29 C 6.104367 5.325980 7.232531 14.005830 6.175512 30 C 5.864749 5.297530 6.688170 13.827672 6.123246 31 C 4.876349 4.788333 5.350251 12.582664 5.378711 32 H 2.098565 2.150842 6.344205 9.674660 1.080385 33 H 3.230979 2.148501 6.123966 12.272648 3.147721 34 H 3.130895 4.877389 2.023058 8.197003 4.237161 35 H 5.105589 6.117026 3.321582 10.946901 6.145492 36 H 6.932582 8.954706 3.349821 7.703171 8.239639 37 H 6.911653 9.119067 4.066200 5.637298 8.128144 38 H 8.099678 10.338037 5.836169 3.483493 9.153902 39 H 6.624522 8.674308 4.894678 3.489131 7.477929 40 H 5.119057 7.192673 2.519458 5.651795 6.197724 41 H 4.123086 4.345933 5.001586 10.847173 4.440242 42 H 7.042415 6.034610 8.308233 15.017962 6.986527 43 H 6.661952 5.989377 7.432221 14.714616 6.902760 44 H 3.259393 3.979992 4.039790 10.911165 4.128402 45 H 2.504562 4.191964 2.723104 9.139631 3.742409 46 H 5.560763 6.838819 2.974273 9.622557 6.552442 47 H 6.609013 7.846261 3.468883 10.533201 7.683288 48 H 6.028159 6.827843 4.174212 11.317448 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956591 2.519847 1.506411 2.483349 17 C 7.213113 4.763308 4.814470 3.913881 4.678579 18 C 6.663066 4.352669 4.273819 3.671170 4.347915 19 C 10.375068 8.932781 8.948904 8.928044 9.261642 20 C 7.379239 5.329559 5.293734 4.938768 5.480221 21 C 8.365610 6.359025 6.528083 6.144451 6.770234 22 C 9.247355 7.439755 7.599395 7.344418 7.884459 23 C 9.247113 7.634416 7.638527 7.541368 7.924472 24 C 8.364132 6.803439 6.618824 6.603726 6.863829 25 C 7.384429 5.606238 5.361148 5.240569 5.552974 26 C 3.205700 2.504700 1.524033 2.531524 3.010245 27 C 3.563768 3.561936 2.535709 3.626291 3.682866 28 C 4.200002 4.691983 3.806509 4.772757 4.695397 29 C 4.524838 5.047553 4.346576 5.123206 5.149161 30 C 4.242795 4.364588 3.842772 4.415540 4.690380 31 C 3.589841 3.090096 2.554055 3.111794 3.649895 32 H 3.129051 4.453273 5.177146 6.603830 7.549708 33 H 1.081621 2.862441 3.524230 4.819367 5.837319 34 H 4.268239 2.617546 1.931586 2.542243 3.114021 35 H 4.899234 2.769260 2.166084 1.093398 2.161027 36 H 8.139316 5.721703 5.872902 4.949942 5.678931 37 H 8.602087 6.501557 6.806650 6.302923 7.046976 38 H 10.085911 8.298519 8.558910 8.276392 8.866769 39 H 8.617531 7.270703 6.970695 7.085671 7.207255 40 H 6.831043 5.126559 4.649525 4.615090 4.773625 41 H 3.850614 3.808925 2.735909 3.877731 3.826521 42 H 5.347981 6.092032 5.429414 6.175790 6.119882 43 H 4.909753 5.041610 4.687472 5.084965 5.407191 44 H 2.750824 1.091679 2.187204 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760031 4.183187 46 H 5.977163 4.191800 2.764450 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538579 4.937288 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237667 5.764881 10.338658 6.787231 27 C 4.890996 7.260242 6.598827 10.626969 7.436417 28 C 6.141499 8.544422 7.948744 11.976808 8.818224 29 C 6.575618 8.973485 8.566963 12.993204 9.585394 30 C 5.852704 8.172980 7.947437 12.766204 9.097032 31 C 4.503402 6.807086 6.584410 11.502321 7.754234 32 H 6.765166 7.987392 7.079934 8.921777 7.171914 33 H 5.695444 7.607654 7.195571 11.282213 8.062656 34 H 2.528593 4.285027 3.268249 7.144379 3.860615 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738431 2.724065 4.589790 2.159492 38 H 6.862801 5.072329 4.650898 2.670713 3.405995 39 H 6.184627 5.877626 4.636228 2.672974 3.405275 40 H 3.772192 4.022549 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354897 9.899633 7.007735 42 H 7.641418 10.040512 9.645605 14.019819 10.659514 43 H 6.483963 8.708274 8.626725 13.635190 9.850065 44 H 3.354167 5.081529 4.947951 9.821614 6.066618 45 H 2.562935 3.917207 3.497401 8.054383 4.422386 46 H 2.755917 4.794823 4.180322 8.563292 5.076332 47 H 2.696833 4.495069 4.398508 9.429345 5.584006 48 H 3.437351 5.711759 5.402546 10.237533 6.526018 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095300 9.064670 7.974357 6.757409 27 C 8.753686 9.675556 9.449546 8.246414 7.150945 28 C 10.135471 11.061960 10.819600 9.598915 8.523084 29 C 10.860853 11.886312 11.773409 10.611644 9.455968 30 C 10.304105 11.426251 11.474101 10.408344 9.168040 31 C 8.939533 10.082262 10.184402 9.166581 7.897626 32 H 7.961465 8.409825 8.122381 7.342288 6.833059 33 H 9.074352 10.042610 10.102600 9.204900 8.143770 34 H 5.179014 6.061206 5.892635 4.777462 3.602362 35 H 6.795759 8.068049 8.396395 7.547402 6.171041 36 H 2.926242 4.245354 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153972 8.794085 7.535913 6.541453 42 H 11.940591 12.956669 12.818199 11.637412 10.501601 43 H 11.006191 12.180330 12.314512 11.298493 10.026353 44 H 7.009813 8.170432 8.493614 7.737364 6.503360 45 H 5.354458 6.448479 6.740302 6.029104 4.845217 46 H 6.433713 7.419201 7.289178 6.131997 4.900363 47 H 6.785122 7.937600 8.078421 7.110110 5.798154 48 H 7.830426 8.931630 8.923137 7.811598 6.529208 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559459 5.489728 6.288525 7.070887 7.125307 33 H 3.023676 3.474717 3.842824 3.850822 3.438841 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061893 36 H 7.288557 8.333954 9.611408 10.006649 9.159540 37 H 8.325736 9.173665 10.536554 11.145113 10.464830 38 H 10.067707 10.692648 12.078845 12.871383 12.364743 39 H 8.216021 8.306848 9.612548 10.720277 10.656644 40 H 5.950268 6.228688 7.581897 8.567277 8.372378 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970371 4.894572 4.944687 4.015154 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350502 3.703018 4.814126 5.530156 5.300863 47 H 4.011209 4.738134 5.668118 6.001977 5.446018 48 H 2.670071 3.182466 3.949125 4.294571 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418157 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862885 4.853642 0.000000 35 H 2.791645 7.124065 4.752217 3.541857 0.000000 36 H 7.798269 8.806766 8.537930 5.323973 5.198299 37 H 9.082754 8.425472 9.242994 5.705996 6.799970 38 H 11.007772 9.174137 10.884088 7.083637 8.937510 39 H 9.486311 7.381445 9.486349 5.055317 8.092462 40 H 7.157377 6.448781 7.553624 2.814714 5.629189 41 H 3.371398 5.128038 4.042762 3.179068 4.515196 42 H 3.388392 7.834755 4.611957 6.934997 6.025917 43 H 2.133653 7.924426 3.976084 6.558098 4.528854 44 H 2.785123 5.162858 2.717448 3.615225 2.595563 45 H 4.093636 4.587896 3.808334 2.507215 3.089910 46 H 4.294055 7.284424 6.152552 2.665241 3.062199 47 H 4.448208 8.523816 6.767990 3.942088 2.518464 48 H 3.120802 7.771671 5.644172 3.757208 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310839 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957762 4.297554 0.000000 40 H 4.745744 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879623 10.194090 7.491493 5.571821 42 H 11.069000 12.228254 13.945838 11.707587 9.593803 43 H 9.642452 11.080587 13.085188 11.601545 9.275527 44 H 5.970048 7.005048 8.972224 8.267530 6.075651 45 H 4.825226 5.458144 7.269073 6.604390 4.537491 46 H 5.807191 6.869180 8.447679 6.360213 4.012906 47 H 5.387693 6.975029 8.873093 7.526428 5.129185 48 H 6.709985 8.108905 9.924239 8.078591 5.685028 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941255 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532097 6.495023 6.137266 4.755936 4.368285 47 H 4.903770 6.924686 6.030560 4.929584 4.843699 48 H 3.521084 5.198988 4.637150 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2238350188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000028 -0.000006 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2414 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 569. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000004286 -0.000002157 2 9 -0.000001226 -0.000001888 -0.000000562 3 9 0.000001975 0.000004353 0.000001507 4 8 0.000000723 0.000001298 0.000000506 5 7 -0.000002741 0.000000967 0.000001563 6 7 -0.000003217 0.000002328 0.000001945 7 7 -0.000003891 0.000003311 0.000002689 8 7 0.000000639 -0.000001367 -0.000000909 9 7 0.000001248 0.000001622 0.000000412 10 6 -0.000003888 0.000003087 0.000002865 11 6 -0.000003709 0.000001688 0.000001904 12 6 -0.000002003 -0.000000315 0.000000470 13 6 -0.000000006 0.000000020 -0.000000061 14 6 0.000000878 -0.000001538 -0.000001043 15 6 0.000002911 -0.000001246 -0.000001508 16 6 0.000000770 -0.000002284 -0.000001200 17 6 0.000000066 -0.000003943 -0.000001883 18 6 0.000000591 -0.000002256 -0.000001333 19 6 0.000001350 0.000000843 0.000000356 20 6 0.000000624 -0.000001446 -0.000000911 21 6 -0.000000171 -0.000002211 -0.000001114 22 6 -0.000000215 -0.000001363 -0.000000624 23 6 0.000000893 0.000000188 -0.000000279 24 6 0.000001690 0.000001012 -0.000000306 25 6 0.000001433 0.000000224 -0.000000398 26 6 0.000000284 0.000000638 0.000000168 27 6 0.000000890 0.000002276 0.000000889 28 6 0.000001230 0.000002766 0.000001073 29 6 0.000000551 0.000001845 0.000000691 30 6 -0.000000314 0.000000250 0.000000216 31 6 -0.000000254 -0.000000430 0.000000027 32 1 -0.000004103 0.000004304 0.000003334 33 1 -0.000003535 0.000001330 0.000001645 34 1 0.000000697 0.000000896 0.000000132 35 1 0.000000330 -0.000002543 -0.000001320 36 1 -0.000000270 -0.000004908 -0.000002289 37 1 -0.000000879 -0.000003472 -0.000001405 38 1 -0.000000555 -0.000002082 -0.000000777 39 1 0.000002438 0.000002199 0.000000370 40 1 0.000002101 0.000000795 -0.000000177 41 1 0.000001493 0.000003069 0.000001005 42 1 0.000000706 0.000002341 0.000000884 43 1 -0.000000782 -0.000000576 -0.000000076 44 1 -0.000002637 -0.000001320 0.000000205 45 1 -0.000002205 -0.000000850 0.000000166 46 1 0.000003455 -0.000000202 -0.000001165 47 1 0.000003555 -0.000002304 -0.000002204 48 1 0.000003142 -0.000000822 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000078 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 DE= -4.59D-11 DEPred=-3.99D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00083 0.00165 0.00295 0.00416 0.00692 Eigenvalues --- 0.01021 0.01056 0.01278 0.01416 0.01641 Eigenvalues --- 0.01665 0.01818 0.01915 0.02101 0.02117 Eigenvalues --- 0.02154 0.02162 0.02191 0.02200 0.02204 Eigenvalues --- 0.02210 0.02223 0.02226 0.02228 0.02237 Eigenvalues --- 0.02257 0.02266 0.02279 0.02299 0.02457 Eigenvalues --- 0.02484 0.02596 0.02835 0.03563 0.04579 Eigenvalues --- 0.04954 0.05189 0.05364 0.05536 0.05588 Eigenvalues --- 0.05683 0.05969 0.06506 0.06912 0.07751 Eigenvalues --- 0.08162 0.08213 0.08659 0.09563 0.12842 Eigenvalues --- 0.15420 0.15706 0.15936 0.15982 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16021 Eigenvalues --- 0.16024 0.16108 0.16161 0.16802 0.18132 Eigenvalues --- 0.19014 0.20064 0.21881 0.22026 0.22220 Eigenvalues --- 0.22964 0.23028 0.23459 0.23691 0.24244 Eigenvalues --- 0.24597 0.24814 0.24919 0.24964 0.24993 Eigenvalues --- 0.25237 0.25830 0.26046 0.27374 0.27951 Eigenvalues --- 0.28861 0.29293 0.29652 0.30744 0.32907 Eigenvalues --- 0.33329 0.33743 0.34456 0.34592 0.34669 Eigenvalues --- 0.34705 0.34861 0.35055 0.35399 0.35489 Eigenvalues --- 0.35509 0.35547 0.35571 0.35606 0.35758 Eigenvalues --- 0.35830 0.35988 0.36383 0.36692 0.37357 Eigenvalues --- 0.38984 0.39677 0.40555 0.42516 0.43039 Eigenvalues --- 0.43215 0.43900 0.45810 0.46038 0.46716 Eigenvalues --- 0.46941 0.47330 0.47498 0.47731 0.48063 Eigenvalues --- 0.48669 0.49429 0.50669 0.50855 0.52696 Eigenvalues --- 0.53106 0.53836 0.54429 0.57223 0.60271 Eigenvalues --- 0.65045 0.69483 1.30126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.22598229D-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: 0.49684 0.50316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 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-0.00000 3.13863 D97 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D98 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 0.00000 -0.00000 0.00000 0.00000 3.13856 D100 0.00384 -0.00000 0.00000 -0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 -0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00112 0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D111 0.01036 0.00000 -0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.365055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929919 6.648877 2 9 0 -2.037575 10.789935 2.893215 3 9 0 2.327137 9.578267 -0.075643 4 8 0 1.106916 8.410608 4.411576 5 7 0 1.141258 11.148674 5.065999 6 7 0 2.166181 10.869326 5.895537 7 7 0 2.746649 12.497951 4.439412 8 7 0 -0.478319 7.356347 6.487918 9 7 0 3.707280 4.247041 12.059634 10 6 0 3.101863 11.703096 5.483635 11 6 0 1.508037 12.114892 4.201996 12 6 0 -0.087020 10.386196 5.128825 13 6 0 -0.047954 9.169284 4.169091 14 6 0 -1.327995 8.296901 4.356263 15 6 0 -1.292884 7.067527 3.438569 16 6 0 -1.457412 7.851004 5.789337 17 6 0 -2.195852 7.247645 8.025644 18 6 0 -0.874416 7.014070 7.765971 19 6 0 2.936639 4.718696 11.336186 20 6 0 0.109132 6.433439 8.698338 21 6 0 -0.140608 6.390729 10.075609 22 6 0 0.781074 5.827104 10.943556 23 6 0 1.976462 5.303321 10.438310 24 6 0 2.241971 5.350225 9.066002 25 6 0 1.311259 5.912902 8.205218 26 6 0 0.046130 9.669476 2.732556 27 6 0 1.161509 9.374755 1.949902 28 6 0 1.245195 9.874587 0.659130 29 6 0 0.256637 10.669348 0.100952 30 6 0 -0.860708 10.970356 0.873265 31 6 0 -0.943759 10.468655 2.161016 32 1 0 4.072704 11.744256 5.955869 33 1 0 0.845931 12.498881 3.437750 34 1 0 1.017185 8.018955 5.297473 35 1 0 -2.197841 8.911701 4.109470 36 1 0 -2.752763 7.038200 8.926562 37 1 0 -1.053528 6.817892 10.477053 38 1 0 0.588004 5.796997 12.009898 39 1 0 3.171685 4.944668 8.683172 40 1 0 1.506374 5.947844 7.139667 41 1 0 1.959980 8.766588 2.354913 42 1 0 0.366802 11.039871 -0.911009 43 1 0 -1.666941 11.587375 0.494298 44 1 0 -0.928741 11.038053 4.887268 45 1 0 -0.183409 10.043605 6.160896 46 1 0 -0.398667 6.477208 3.647648 47 1 0 -2.175087 6.444810 3.602911 48 1 0 -1.273755 7.373830 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810736 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670110 4.225452 4.794528 0.000000 5 N 5.451608 3.867127 5.505359 2.815397 0.000000 6 N 5.960506 5.166412 6.111279 3.060960 1.347826 7 N 7.639474 5.310071 5.393169 4.404075 2.188708 8 N 2.556190 5.209866 7.475818 2.817026 4.361952 9 N 9.345987 12.642629 13.326354 9.087902 10.155193 10 C 7.238150 5.827346 6.001722 3.996198 2.079849 11 C 6.595561 4.004970 5.040197 3.731828 1.347073 12 C 4.076955 2.994266 5.793737 2.417205 1.447062 13 C 4.023605 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838431 15 C 3.720596 3.835140 5.635429 2.917131 5.022882 16 C 1.736436 4.166705 7.190567 2.964315 4.260391 17 C 1.717912 6.238165 9.566613 5.032122 5.925693 18 C 2.540383 6.273265 8.849631 4.138594 5.333643 19 C 8.191569 11.527642 12.418405 8.057812 9.158781 20 C 3.985552 7.568809 9.580827 4.825050 6.040912 21 C 4.699343 8.633556 10.922367 6.141458 7.026907 22 C 6.073927 9.868256 11.742414 7.031887 7.936909 23 C 6.757824 10.155978 11.355235 6.836144 7.982947 24 C 6.292910 9.274064 10.072402 5.684890 7.129769 25 C 4.976890 7.950945 9.112605 4.546648 6.107120 26 C 5.236912 2.371300 3.619019 2.351410 2.971917 27 C 6.417846 3.623081 2.345834 2.644315 3.585703 28 C 7.574771 4.074994 1.341005 4.030286 4.588529 29 C 7.794427 3.615893 2.347044 4.940280 5.065966 30 C 6.857572 2.344731 3.605647 4.789937 4.649590 31 C 5.537865 1.354906 4.061305 3.675030 3.639870 32 H 8.034074 6.901166 6.642112 4.721647 3.120891 33 H 6.760418 3.395824 4.802905 4.210752 2.135760 34 H 4.205357 4.773924 5.746112 0.972757 3.140720 35 H 2.828369 2.243373 6.199590 3.356156 4.131414 36 H 2.455134 7.140609 10.644108 6.096370 6.852980 37 H 4.420622 8.617429 11.419631 6.632818 7.269956 38 H 6.775506 10.720868 12.782132 8.052001 8.784319 39 H 7.120267 9.737923 9.944866 5.875589 7.462994 40 H 4.914756 7.351039 8.118764 3.696925 5.610886 41 H 6.586722 4.512665 2.588674 2.254839 3.700625 42 H 8.827159 4.507285 2.583996 5.982534 6.027956 43 H 7.275885 2.555011 4.507107 5.755971 5.383205 44 H 4.111756 2.295065 6.112463 3.357627 2.080644 45 H 3.526777 3.830494 6.738976 2.718776 2.043213 46 H 4.207054 4.674912 5.559629 2.566788 5.119149 47 H 3.479373 4.404848 6.604569 3.910223 5.938443 48 H 4.615483 3.536410 4.889425 3.290647 5.219339 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436813 6.405692 0.000000 9 N 9.177458 11.272450 7.630926 0.000000 10 C 1.319218 1.359549 5.720184 9.960073 0.000000 11 C 2.202878 1.318052 5.640461 11.335000 2.086254 12 C 2.428616 3.600623 3.343685 10.006100 3.468297 13 C 3.282248 4.354642 2.974712 10.029502 4.250832 14 C 4.603912 5.853074 2.480029 10.054714 5.700594 15 C 5.696973 6.841713 3.169458 10.357584 6.707056 16 C 4.717200 6.410191 1.300509 8.887025 5.976542 17 C 6.056506 8.053267 2.307886 7.753945 7.374187 18 C 5.254213 7.365533 1.381110 6.861773 6.557958 19 C 8.247698 10.398001 6.490366 1.157463 9.113808 20 C 5.635978 7.865956 2.466337 5.387514 6.860032 21 C 6.546152 8.797792 3.730683 4.830941 7.734409 22 C 7.268083 9.521953 4.876204 3.507835 8.350095 23 C 7.187015 9.399078 5.083942 2.596179 8.171441 24 C 6.365380 8.529363 4.251002 3.510837 7.343823 25 C 5.534587 7.720396 2.869711 4.834514 6.643766 26 C 3.992331 4.266900 4.441662 11.393034 4.587107 27 C 4.337182 4.297056 5.230354 11.618136 4.655472 28 C 5.409037 4.840138 6.579271 12.950005 5.483294 29 C 6.104389 5.325992 7.232529 14.005822 6.175534 30 C 5.864766 5.297544 6.688169 13.827665 6.123266 31 C 4.876362 4.788344 5.350250 12.582658 5.378726 32 H 2.098565 2.150842 6.344181 9.674592 1.080385 33 H 3.230979 2.148501 6.123954 12.272614 3.147721 34 H 3.130892 4.877369 2.023052 8.196997 4.237149 35 H 5.105587 6.117028 3.321581 10.946900 6.145492 36 H 6.932579 8.954716 3.349821 7.703172 8.239638 37 H 6.911652 9.119076 4.066202 5.637298 8.128143 38 H 8.099665 10.338027 5.836170 3.483493 9.153884 39 H 6.624464 8.674229 4.894677 3.489131 7.477852 40 H 5.119003 7.192605 2.519457 5.651795 6.197657 41 H 4.123110 4.345924 5.001581 10.847164 4.440256 42 H 7.042437 6.034623 8.308231 15.017953 6.986551 43 H 6.661967 5.989395 7.432221 14.714610 6.902780 44 H 3.259390 3.979997 4.039792 10.911159 4.128402 45 H 2.504557 4.191964 2.723099 9.139624 3.742406 46 H 5.560769 6.838805 2.974284 9.622576 6.552439 47 H 6.609015 7.846256 3.468889 10.533214 7.683286 48 H 6.028172 6.827842 4.174219 11.317463 6.888958 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331486 1.550320 0.000000 14 C 4.758564 2.549907 1.560318 0.000000 15 C 5.822704 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956594 2.519848 1.506411 2.483348 17 C 7.213125 4.763322 4.814475 3.913881 4.678574 18 C 6.663061 4.352673 4.273819 3.671171 4.347917 19 C 10.375033 8.932771 8.948899 8.928045 9.261654 20 C 7.379224 5.329558 5.293733 4.938769 5.480227 21 C 8.365608 6.359033 6.528086 6.144453 6.770237 22 C 9.247345 7.439758 7.599397 7.344419 7.884465 23 C 9.247082 7.634409 7.638523 7.541369 7.924483 24 C 8.364086 6.803423 6.618814 6.603726 6.863843 25 C 7.384388 5.606223 5.361138 5.240569 5.552987 26 C 3.205695 2.504700 1.524033 2.531523 3.010242 27 C 3.563757 3.561937 2.535709 3.626290 3.682863 28 C 4.199994 4.691984 3.806509 4.772756 4.695393 29 C 4.524838 5.047553 4.346576 5.123207 5.149157 30 C 4.242801 4.364588 3.842772 4.415540 4.690377 31 C 3.589846 3.090096 2.554055 3.111795 3.649891 32 H 3.129051 4.453272 5.177150 6.603829 7.549711 33 H 1.081621 2.862442 3.524218 4.819363 5.837306 34 H 4.268220 2.617545 1.931586 2.542243 3.114026 35 H 4.899237 2.769257 2.166084 1.093398 2.161027 36 H 8.139333 5.721719 5.872908 4.949941 5.678924 37 H 8.602102 6.501574 6.806659 6.302925 7.046976 38 H 10.085910 8.298527 8.558914 8.276393 8.866773 39 H 8.617470 7.270679 6.970680 7.085671 7.207272 40 H 6.830988 5.126534 4.649509 4.615090 4.773642 41 H 3.850597 3.808926 2.735909 3.877730 3.826518 42 H 5.347982 6.092032 5.429414 6.175791 6.119878 43 H 4.909764 5.041610 4.687472 5.084967 5.407188 44 H 2.750830 1.091679 2.187205 2.820512 4.242218 45 H 3.314892 1.091709 2.179466 2.760027 4.183186 46 H 5.977148 4.191801 2.764448 2.162653 1.091702 47 H 6.787792 4.714123 3.502572 2.171484 1.092275 48 H 5.787792 4.240591 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237671 5.764881 10.338653 6.787229 27 C 4.890995 7.260242 6.598825 10.626962 7.436413 28 C 6.141498 8.544423 7.948742 11.976800 8.818221 29 C 6.575619 8.973489 8.566963 12.993197 9.585392 30 C 5.852707 8.172987 7.947438 12.766198 9.097031 31 C 4.503405 6.807093 6.584412 11.502316 7.754233 32 H 6.765156 7.987383 7.079911 8.921713 7.171878 33 H 5.695447 7.607674 7.195571 11.282183 8.062646 34 H 2.528590 4.285026 3.268246 7.144374 3.860610 35 H 2.120205 4.255057 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636229 2.672975 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930733 7.192727 6.354893 9.899625 7.007729 42 H 7.641419 10.040516 9.645605 14.019812 10.659511 43 H 6.483966 8.708282 8.626729 13.635185 9.850065 44 H 3.354178 5.081552 4.947962 9.821609 6.066623 45 H 2.562936 3.917219 3.497405 8.054377 4.422386 46 H 2.755919 4.794820 4.180328 8.563309 5.076342 47 H 2.696831 4.495058 4.398507 9.429357 5.584010 48 H 3.437351 5.711753 5.402549 10.237547 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095301 9.064665 7.974346 6.757399 27 C 8.753688 9.675556 9.449540 8.246401 7.150932 28 C 10.135472 11.061960 10.819593 9.598902 8.523072 29 C 10.860855 11.886313 11.773403 10.611633 9.455958 30 C 10.304109 11.426253 11.474097 10.408334 9.168032 31 C 8.939537 10.082265 10.184398 9.166572 7.897618 32 H 7.961439 8.409789 8.122324 7.342217 6.832997 33 H 9.074357 10.042606 10.102575 9.204859 8.143734 34 H 5.179015 6.061206 5.892630 4.777451 3.602349 35 H 6.795758 8.068049 8.396394 7.547401 6.171040 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346635 9.153970 8.794077 7.535899 6.541439 42 H 11.940594 12.956670 12.818193 11.637401 10.501591 43 H 11.006196 12.180333 12.314508 11.298485 10.026346 44 H 7.009826 8.170440 8.493611 7.737353 6.503351 45 H 5.354467 6.448484 6.740297 6.029090 4.845203 46 H 6.433721 7.419212 7.289194 6.132017 4.900381 47 H 6.785120 7.937602 8.078431 7.110126 5.798169 48 H 7.830430 8.931637 8.923148 7.811613 6.529222 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559475 5.489751 6.288554 7.070916 7.125331 33 H 3.023659 3.474687 3.842794 3.850803 3.438836 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739621 4.020372 4.968551 5.018168 4.061897 36 H 7.288562 8.333955 9.611410 10.006654 9.159548 37 H 8.325744 9.173671 10.536561 11.145121 10.464840 38 H 10.067711 10.692651 12.078848 12.871387 12.364748 39 H 8.216006 8.306829 9.612529 10.720260 10.656630 40 H 5.950251 6.228669 7.581879 8.567261 8.372365 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970369 4.894569 4.944683 4.015150 45 H 3.456324 4.470866 5.686731 6.108037 5.410789 46 H 3.350494 3.703008 4.814115 5.530146 5.300854 47 H 4.011208 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182467 3.949125 4.294568 3.925147 31 32 33 34 35 31 C 0.000000 32 H 6.418175 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862875 4.853621 0.000000 35 H 2.791649 7.124065 4.752222 3.541856 0.000000 36 H 7.798278 8.806758 8.537956 5.323972 5.198300 37 H 9.082763 8.425463 9.243017 5.706002 6.799971 38 H 11.007777 9.174110 10.884093 7.083639 8.937509 39 H 9.486297 7.381357 9.486292 5.055301 8.092461 40 H 7.157363 6.448708 7.553573 2.814691 5.629188 41 H 3.371398 5.128059 4.042728 3.179068 4.515197 42 H 3.388392 7.834787 4.611939 6.934997 6.025921 43 H 2.133653 7.924449 3.976089 6.558098 4.528858 44 H 2.785119 5.162857 2.717459 3.615225 2.595565 45 H 4.093634 4.587892 3.808339 2.507217 3.089901 46 H 4.294048 7.284425 6.152530 2.665247 3.062199 47 H 4.448208 8.523816 6.767984 3.942090 2.518466 48 H 3.120798 7.771683 5.644159 3.757216 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269452 8.879628 10.194092 7.491473 5.571799 42 H 11.069005 12.228263 13.945842 11.707570 9.593787 43 H 9.642463 11.080597 13.085194 11.601531 9.275515 44 H 5.970074 7.005072 8.972237 8.267511 6.075633 45 H 4.825241 5.458163 7.269084 6.604369 4.537468 46 H 5.807187 6.869183 8.447688 6.360236 4.012930 47 H 5.387679 6.975020 8.873092 7.526450 5.129208 48 H 6.709978 8.108905 9.924245 8.078610 5.685045 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462856 5.941250 4.488304 0.000000 45 H 4.550867 7.162899 6.057592 1.779488 0.000000 46 H 3.532087 6.495013 6.137258 4.755938 4.368288 47 H 4.903767 6.924685 6.030561 4.929587 4.843696 48 H 3.521088 5.198985 4.637144 4.447559 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240976798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000006 -0.000007 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2379 2207. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1613 1397. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 -0.000004306 -0.000002122 2 9 -0.000001182 -0.000001924 -0.000000550 3 9 0.000001925 0.000004362 0.000001557 4 8 0.000000770 0.000001280 0.000000362 5 7 -0.000002980 0.000001212 0.000001327 6 7 -0.000002951 0.000001758 0.000001839 7 7 -0.000004326 0.000003252 0.000002889 8 7 0.000000817 -0.000001390 -0.000000873 9 7 0.000001251 0.000001620 0.000000419 10 6 -0.000003738 0.000003394 0.000002697 11 6 -0.000003424 0.000001861 0.000001969 12 6 -0.000002045 -0.000000387 0.000000447 13 6 -0.000000012 0.000000028 0.000000132 14 6 0.000000951 -0.000001621 -0.000001041 15 6 0.000002911 -0.000001196 -0.000001457 16 6 0.000000459 -0.000002196 -0.000001302 17 6 0.000000007 -0.000003904 -0.000001923 18 6 0.000000436 -0.000002275 -0.000001221 19 6 0.000001066 0.000001021 0.000000092 20 6 0.000000582 -0.000001416 -0.000000858 21 6 -0.000000131 -0.000002244 -0.000001024 22 6 0.000000077 -0.000001438 -0.000000740 23 6 0.000000941 0.000000156 -0.000000189 24 6 0.000001652 0.000000962 0.000000012 25 6 0.000001577 0.000000149 -0.000000359 26 6 0.000000185 0.000000675 0.000000280 27 6 0.000001129 0.000002222 0.000000704 28 6 0.000001165 0.000002837 0.000000959 29 6 0.000000529 0.000001829 0.000000757 30 6 -0.000000176 0.000000211 0.000000165 31 6 -0.000000492 -0.000000245 -0.000000098 32 1 -0.000004107 0.000004242 0.000003324 33 1 -0.000003516 0.000001310 0.000001785 34 1 0.000000696 0.000000872 0.000000233 35 1 0.000000299 -0.000002528 -0.000001343 36 1 -0.000000230 -0.000004926 -0.000002341 37 1 -0.000000872 -0.000003449 -0.000001419 38 1 -0.000000551 -0.000002050 -0.000000845 39 1 0.000002377 0.000002198 0.000000359 40 1 0.000002074 0.000000776 -0.000000271 41 1 0.000001520 0.000003036 0.000001052 42 1 0.000000710 0.000002320 0.000000953 43 1 -0.000000751 -0.000000603 -0.000000037 44 1 -0.000002653 -0.000001306 0.000000161 45 1 -0.000002226 -0.000000848 0.000000278 46 1 0.000003488 -0.000000223 -0.000001163 47 1 0.000003534 -0.000002305 -0.000002203 48 1 0.000003160 -0.000000804 -0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000041 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 DE= -5.46D-12 DEPred=-2.37D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00228 0.00319 0.00391 0.00695 Eigenvalues --- 0.00888 0.01008 0.01275 0.01416 0.01641 Eigenvalues --- 0.01658 0.01817 0.01914 0.02101 0.02112 Eigenvalues --- 0.02154 0.02162 0.02191 0.02200 0.02204 Eigenvalues --- 0.02211 0.02220 0.02224 0.02228 0.02237 Eigenvalues --- 0.02253 0.02262 0.02277 0.02297 0.02445 Eigenvalues --- 0.02484 0.02627 0.02814 0.03567 0.04593 Eigenvalues --- 0.04895 0.05060 0.05354 0.05503 0.05568 Eigenvalues --- 0.05684 0.05960 0.06509 0.06946 0.07279 Eigenvalues --- 0.07739 0.08198 0.08667 0.09468 0.12706 Eigenvalues --- 0.15005 0.15371 0.15888 0.15970 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16022 0.16041 0.16147 0.16826 0.17543 Eigenvalues --- 0.18938 0.19665 0.21843 0.22004 0.22073 Eigenvalues --- 0.22767 0.22978 0.23425 0.23685 0.24208 Eigenvalues --- 0.24613 0.24707 0.24906 0.24964 0.24996 Eigenvalues --- 0.25230 0.25603 0.26007 0.26923 0.27907 Eigenvalues --- 0.28677 0.29277 0.29649 0.30677 0.32583 Eigenvalues --- 0.33328 0.33601 0.34382 0.34560 0.34612 Eigenvalues --- 0.34689 0.34817 0.35038 0.35390 0.35489 Eigenvalues --- 0.35514 0.35543 0.35556 0.35591 0.35744 Eigenvalues --- 0.35832 0.35965 0.36395 0.36506 0.37324 Eigenvalues --- 0.38954 0.39609 0.40385 0.42530 0.42880 Eigenvalues --- 0.43072 0.44024 0.45804 0.46004 0.46673 Eigenvalues --- 0.46903 0.47053 0.47483 0.47731 0.48041 Eigenvalues --- 0.48676 0.49226 0.50563 0.50845 0.52711 Eigenvalues --- 0.52961 0.53857 0.54446 0.57813 0.60138 Eigenvalues --- 0.65010 0.69020 1.30095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.82254251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65137 0.34863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 -0.00000 0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 -0.00000 0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16387 0.00000 -0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 -0.00000 -0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 0.00000 1.99405 A46 2.08457 0.00000 -0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 -0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 -0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 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0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.022383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964108 7.929956 6.648889 2 9 0 -2.037577 10.789923 2.893210 3 9 0 2.327146 9.578274 -0.075639 4 8 0 1.106924 8.410616 4.411581 5 7 0 1.141248 11.148688 5.065992 6 7 0 2.166178 10.869348 5.895524 7 7 0 2.746622 12.497984 4.439399 8 7 0 -0.478316 7.356340 6.487919 9 7 0 3.707262 4.246994 12.059627 10 6 0 3.101849 11.703129 5.483619 11 6 0 1.508013 12.114911 4.201988 12 6 0 -0.087023 10.386199 5.128824 13 6 0 -0.047949 9.169285 4.169092 14 6 0 -1.327987 8.296896 4.356264 15 6 0 -1.292864 7.067517 3.438577 16 6 0 -1.457405 7.851008 5.789340 17 6 0 -2.195842 7.247678 8.025656 18 6 0 -0.874412 7.014078 7.765976 19 6 0 2.936626 4.718659 11.336182 20 6 0 0.109132 6.433436 8.698341 21 6 0 -0.140600 6.390739 10.075614 22 6 0 0.781078 5.827103 10.943559 23 6 0 1.976454 5.303296 10.438308 24 6 0 2.241955 5.350187 9.065999 25 6 0 1.311247 5.912875 8.205216 26 6 0 0.046134 9.669476 2.732556 27 6 0 1.161517 9.374759 1.949905 28 6 0 1.245202 9.874589 0.659132 29 6 0 0.256640 10.669343 0.100951 30 6 0 -0.860708 10.970346 0.873262 31 6 0 -0.943758 10.468648 2.161013 32 1 0 4.072692 11.744299 5.955848 33 1 0 0.845899 12.498895 3.437747 34 1 0 1.017192 8.018959 5.297476 35 1 0 -2.197835 8.911690 4.109464 36 1 0 -2.752751 7.038247 8.926579 37 1 0 -1.053510 6.817920 10.477061 38 1 0 0.588013 5.797006 12.009902 39 1 0 3.171659 4.944611 8.683165 40 1 0 1.506355 5.947807 7.139664 41 1 0 1.959990 8.766598 2.354919 42 1 0 0.366804 11.039865 -0.911011 43 1 0 -1.666945 11.587360 0.494292 44 1 0 -0.928751 11.038049 4.887267 45 1 0 -0.183406 10.043610 6.160896 46 1 0 -0.398648 6.477202 3.647666 47 1 0 -2.175067 6.444799 3.602916 48 1 0 -1.273727 7.373815 2.390232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810717 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670106 4.225452 4.794529 0.000000 5 N 5.451582 3.867121 5.505354 2.815400 0.000000 6 N 5.960489 5.166406 6.111265 3.060959 1.347826 7 N 7.639448 5.310060 5.393166 4.404084 2.188708 8 N 2.556190 5.209868 7.475821 2.817031 4.361969 9 N 9.345987 12.642638 13.326363 9.087910 10.155232 10 C 7.238130 5.827338 6.001710 3.996203 2.079849 11 C 6.595532 4.004960 5.040198 3.731837 1.347073 12 C 4.076929 2.994265 5.793737 2.417204 1.447061 13 C 4.023595 2.865827 4.881198 1.402894 2.477227 14 C 2.840364 2.976446 5.885890 2.438193 3.838431 15 C 3.720613 3.835144 5.635432 2.917128 5.022882 16 C 1.736436 4.166701 7.190568 2.964316 4.260391 17 C 1.717912 6.238153 9.566613 5.032120 5.925679 18 C 2.540383 6.273262 8.849633 4.138596 5.333648 19 C 8.191569 11.527650 12.418413 8.057820 9.158818 20 C 3.985553 7.568811 9.580831 4.825054 6.040930 21 C 4.699344 8.633555 10.922367 6.141457 7.026915 22 C 6.073927 9.868258 11.742416 7.031888 7.936925 23 C 6.757824 10.155985 11.355242 6.836151 7.982979 24 C 6.292910 9.274074 10.072413 5.684903 7.129812 25 C 4.976890 7.950952 9.112616 4.546661 6.107158 26 C 5.236903 2.371300 3.619019 2.351410 2.971913 27 C 6.417842 3.623081 2.345834 2.644315 3.585699 28 C 7.574766 4.074994 1.341005 4.030287 4.588524 29 C 7.794418 3.615893 2.347044 4.940280 5.065959 30 C 6.857560 2.344731 3.605647 4.789937 4.649583 31 C 5.537851 1.354906 4.061305 3.675030 3.639864 32 H 8.034057 6.901158 6.642095 4.721651 3.120891 33 H 6.760384 3.395812 4.802915 4.210762 2.135760 34 H 4.205352 4.773924 5.746112 0.972757 3.140730 35 H 2.828367 2.243371 6.199587 3.356156 4.131414 36 H 2.455134 7.140594 10.644107 6.096367 6.852961 37 H 4.420622 8.617423 11.419626 6.632813 7.269951 38 H 6.775507 10.720868 12.782131 8.052000 8.784330 39 H 7.120266 9.737936 9.944883 5.875606 7.463048 40 H 4.914755 7.351049 8.118780 3.696946 5.610935 41 H 6.586721 4.512665 2.588674 2.254840 3.700623 42 H 8.827151 4.507285 2.583996 5.982534 6.027950 43 H 7.275871 2.555011 4.507107 5.755971 5.383198 44 H 4.111719 2.295066 6.112466 3.357627 2.080644 45 H 3.526751 3.830496 6.738975 2.718773 2.043213 46 H 4.207068 4.674918 5.559640 2.566788 5.119151 47 H 3.479401 4.404848 6.604571 3.910222 5.938443 48 H 4.615500 3.536418 4.889423 3.290639 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436836 6.405713 0.000000 9 N 9.177510 11.272512 7.630926 0.000000 10 C 1.319218 1.359549 5.720208 9.960139 0.000000 11 C 2.202878 1.318052 5.640477 11.335048 2.086254 12 C 2.428616 3.600623 3.343695 10.006122 3.468297 13 C 3.282246 4.354644 2.974717 10.029512 4.250832 14 C 4.603914 5.853075 2.480028 10.054712 5.700596 15 C 5.696972 6.841715 3.169447 10.357564 6.707056 16 C 4.717204 6.410193 1.300509 8.887024 5.976546 17 C 6.056500 8.053254 2.307886 7.753945 7.374180 18 C 5.254226 7.365543 1.381110 6.861773 6.557973 19 C 8.247747 10.398058 6.490366 1.157463 9.113870 20 C 5.636005 7.865983 2.466336 5.387514 6.860063 21 C 6.546169 8.797807 3.730683 4.830941 7.734429 22 C 7.268108 9.521980 4.876204 3.507835 8.350126 23 C 7.187059 9.399127 5.083941 2.596179 8.171495 24 C 6.365437 8.529426 4.251002 3.510837 7.343891 25 C 5.534638 7.720449 2.869711 4.834514 6.643824 26 C 3.992323 4.266896 4.441666 11.393043 4.587100 27 C 4.337171 4.297054 5.230358 11.618145 4.655463 28 C 5.409024 4.840133 6.579274 12.950014 5.483281 29 C 6.104377 5.325981 7.232532 14.005831 6.175520 30 C 5.864755 5.297532 6.688171 13.827675 6.123253 31 C 4.876354 4.788335 5.350253 12.582667 5.378716 32 H 2.098565 2.150842 6.344207 9.674670 1.080385 33 H 3.230979 2.148501 6.123966 12.272656 3.147721 34 H 3.130903 4.877385 2.023058 8.197005 4.237164 35 H 5.105590 6.117027 3.321582 10.946902 6.145493 36 H 6.932568 8.954697 3.349821 7.703172 8.239626 37 H 6.911653 9.119073 4.066202 5.637298 8.128145 38 H 8.099684 10.338046 5.836170 3.483493 9.153908 39 H 6.624534 8.674310 4.894677 3.489131 7.477937 40 H 5.119065 7.192670 2.519456 5.651796 6.197727 41 H 4.123100 4.345928 5.001585 10.847172 4.440250 42 H 7.042424 6.034612 8.308234 15.017963 6.986536 43 H 6.661957 5.989381 7.432222 14.714620 6.902766 44 H 3.259391 3.979995 4.039797 10.911177 4.128402 45 H 2.504559 4.191964 2.723112 9.139644 3.742407 46 H 5.560768 6.838813 2.974267 9.622547 6.552443 47 H 6.609016 7.846258 3.468878 10.533191 7.683288 48 H 6.028165 6.827840 4.174209 11.317440 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331488 1.550319 0.000000 14 C 4.758564 2.549907 1.560319 0.000000 15 C 5.822705 3.914670 2.549686 1.534522 0.000000 16 C 5.430862 2.956590 2.519847 1.506410 2.483349 17 C 7.213109 4.763305 4.814468 3.913881 4.678581 18 C 6.663066 4.352672 4.273819 3.671170 4.347912 19 C 10.375076 8.932791 8.948907 8.928043 9.261635 20 C 7.379242 5.329566 5.293736 4.938768 5.480217 21 C 8.365617 6.359033 6.528086 6.144452 6.770229 22 C 9.247364 7.439764 7.599399 7.344418 7.884454 23 C 9.247119 7.634426 7.638530 7.541368 7.924466 24 C 8.364135 6.803447 6.618826 6.603724 6.863821 25 C 7.384430 5.606245 5.361149 5.240567 5.552968 26 C 3.205694 2.504700 1.524033 2.531524 3.010245 27 C 3.563758 3.561936 2.535709 3.626291 3.682865 28 C 4.199993 4.691984 3.806509 4.772756 4.695396 29 C 4.524833 5.047552 4.346576 5.123206 5.149161 30 C 4.242793 4.364588 3.842772 4.415540 4.690381 31 C 3.589839 3.090096 2.554055 3.111794 3.649895 32 H 3.129051 4.453272 5.177150 6.603832 7.549712 33 H 1.081621 2.862441 3.524220 4.819362 5.837309 34 H 4.268234 2.617548 1.931586 2.542241 3.114018 35 H 4.899234 2.769260 2.166084 1.093398 2.161027 36 H 8.139310 5.721698 5.872900 4.949942 5.678934 37 H 8.602096 6.501565 6.806654 6.302924 7.046974 38 H 10.085922 8.298530 8.558914 8.276392 8.866764 39 H 8.617533 7.270710 6.970696 7.085668 7.207247 40 H 6.831040 5.126564 4.649525 4.615087 4.773618 41 H 3.850603 3.808926 2.735909 3.877731 3.826520 42 H 5.347976 6.092031 5.429414 6.175790 6.119883 43 H 4.909753 5.041610 4.687472 5.084966 5.407192 44 H 2.750828 1.091679 2.187205 2.820509 4.242217 45 H 3.314891 1.091709 2.179466 2.760031 4.183186 46 H 5.977155 4.191801 2.764450 2.162653 1.091702 47 H 6.787793 4.714123 3.502572 2.171484 1.092275 48 H 5.787792 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724373 1.399728 26 C 3.861526 6.237665 5.764881 10.338661 6.787232 27 C 4.890996 7.260240 6.598826 10.626970 7.436417 28 C 6.141499 8.544421 7.948743 11.976808 8.818224 29 C 6.575617 8.973484 8.566963 12.993206 9.585395 30 C 5.852704 8.172979 7.947437 12.766207 9.097033 31 C 4.503402 6.807084 6.584411 11.502324 7.754235 32 H 6.765163 7.987380 7.079929 8.921786 7.171914 33 H 5.695442 7.607653 7.195572 11.282220 8.062659 34 H 2.528591 4.285024 3.268248 7.144381 3.860614 35 H 2.120205 4.255056 4.326946 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817170 2.738430 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636228 2.672975 3.405275 40 H 3.772191 4.022550 2.682769 4.600787 2.148847 41 H 4.930735 7.192727 6.354896 9.899632 7.007734 42 H 7.641417 10.040511 9.645604 14.019821 10.659514 43 H 6.483963 8.708273 8.626726 13.635193 9.850066 44 H 3.354168 5.081527 4.947955 9.821626 6.066626 45 H 2.562934 3.917201 3.497404 8.054396 4.422394 46 H 2.755917 4.794824 4.180319 8.563282 5.076325 47 H 2.696834 4.495073 4.398506 9.429336 5.584000 48 H 3.437352 5.711760 5.402544 10.237526 6.526013 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095303 9.064672 7.974357 6.757409 27 C 8.753687 9.675557 9.449547 8.246413 7.150943 28 C 10.135472 11.061961 10.819600 9.598913 8.523082 29 C 10.860855 11.886315 11.773410 10.611644 9.455967 30 C 10.304108 11.426254 11.474104 10.408345 9.168040 31 C 8.939536 10.082266 10.184405 9.166582 7.897627 32 H 7.961464 8.409827 8.122388 7.342296 6.833063 33 H 9.074361 10.042620 10.102606 9.204901 8.143769 34 H 5.179014 6.061207 5.892637 4.777463 3.602362 35 H 6.795761 8.068051 8.396396 7.547402 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153972 8.794084 7.535911 6.541452 42 H 11.940593 12.956671 12.818200 11.637411 10.501600 43 H 11.006195 12.180334 12.314515 11.298494 10.026354 44 H 7.009823 8.170443 8.493624 7.737373 6.503367 45 H 5.354467 6.448490 6.740314 6.029114 4.845226 46 H 6.433707 7.419194 7.289169 6.131988 4.900354 47 H 6.785116 7.937593 8.078412 7.110101 5.798146 48 H 7.830422 8.931625 8.923130 7.811590 6.529202 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559467 5.489740 6.288539 7.070899 7.125316 33 H 3.023661 3.474696 3.842801 3.850804 3.438830 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061893 36 H 7.288555 8.333952 9.611406 10.006648 9.159538 37 H 8.325739 9.173667 10.536557 11.145116 10.464835 38 H 10.067710 10.692650 12.078847 12.871386 12.364748 39 H 8.216021 8.306846 9.612546 10.720275 10.656644 40 H 5.950266 6.228685 7.581894 8.567274 8.372376 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970372 4.894572 4.944686 4.015153 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350502 3.703018 4.814126 5.530157 5.300864 47 H 4.011209 4.738132 5.668118 6.001977 5.446019 48 H 2.670071 3.182465 3.949125 4.294571 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418164 0.000000 33 H 2.992461 4.162024 0.000000 34 H 4.436631 4.862890 4.853633 0.000000 35 H 2.791646 7.124067 4.752216 3.541855 0.000000 36 H 7.798267 8.806749 8.537929 5.323969 5.198299 37 H 9.082758 8.425469 9.243007 5.705997 6.799974 38 H 11.007777 9.174140 10.884101 7.083638 8.937512 39 H 9.486311 7.381455 9.486347 5.055318 8.092461 40 H 7.157375 6.448785 7.553618 2.814713 5.629187 41 H 3.371398 5.128051 4.042740 3.179068 4.515195 42 H 3.388392 7.834768 4.611940 6.934997 6.025917 43 H 2.133653 7.924434 3.976079 6.558098 4.528854 44 H 2.785122 5.162857 2.717455 3.615227 2.595564 45 H 4.093635 4.587893 3.808337 2.507218 3.089909 46 H 4.294056 7.284428 6.152539 2.665237 3.062199 47 H 4.448209 8.523819 6.767982 3.942084 2.518464 48 H 3.120803 7.771676 5.644160 3.757205 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269452 8.879624 10.194091 7.491491 5.571818 42 H 11.068999 12.228258 13.945841 11.707585 9.593800 43 H 9.642451 11.080592 13.085194 11.601545 9.275525 44 H 5.970044 7.005058 8.972236 8.267538 6.075656 45 H 4.825219 5.458153 7.269085 6.604400 4.537498 46 H 5.807193 6.869175 8.447672 6.360203 4.012898 47 H 5.387698 6.975025 8.873086 7.526418 5.129177 48 H 6.709988 8.108903 9.924235 8.078582 5.685020 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941254 4.488307 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532096 6.495024 6.137268 4.755937 4.368285 47 H 4.903768 6.924686 6.030560 4.929585 4.843698 48 H 3.521082 5.198988 4.637152 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2238440106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000022 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2777 2682. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000004474 -0.000002175 2 9 -0.000001210 -0.000001850 -0.000000554 3 9 0.000001953 0.000004338 0.000001516 4 8 0.000000703 0.000001231 0.000000473 5 7 -0.000002761 0.000001006 0.000001545 6 7 -0.000003124 0.000002137 0.000001803 7 7 -0.000003913 0.000003217 0.000002737 8 7 0.000000769 -0.000001156 -0.000000867 9 7 0.000001279 0.000001695 0.000000433 10 6 -0.000003822 0.000003177 0.000002819 11 6 -0.000003795 0.000001856 0.000002092 12 6 -0.000001949 -0.000000312 0.000000416 13 6 -0.000000094 0.000000001 -0.000000006 14 6 0.000000972 -0.000001476 -0.000001050 15 6 0.000002882 -0.000001218 -0.000001449 16 6 0.000000748 -0.000002314 -0.000001207 17 6 -0.000000006 -0.000003970 -0.000001891 18 6 0.000000503 -0.000002267 -0.000001385 19 6 0.000000893 0.000001046 -0.000000066 20 6 0.000000586 -0.000001447 -0.000000887 21 6 -0.000000145 -0.000002288 -0.000000971 22 6 0.000000164 -0.000001536 -0.000000756 23 6 0.000001035 0.000000128 -0.000000136 24 6 0.000001665 0.000001012 0.000000134 25 6 0.000001590 0.000000162 -0.000000376 26 6 0.000000260 0.000000618 0.000000182 27 6 0.000000956 0.000002221 0.000000834 28 6 0.000001182 0.000002797 0.000001029 29 6 0.000000586 0.000001841 0.000000704 30 6 -0.000000268 0.000000261 0.000000227 31 6 -0.000000353 -0.000000388 -0.000000046 32 1 -0.000004094 0.000004254 0.000003301 33 1 -0.000003556 0.000001396 0.000001691 34 1 0.000000705 0.000000895 0.000000160 35 1 0.000000325 -0.000002524 -0.000001328 36 1 -0.000000268 -0.000004934 -0.000002317 37 1 -0.000000913 -0.000003483 -0.000001425 38 1 -0.000000582 -0.000002068 -0.000000879 39 1 0.000002361 0.000002277 0.000000362 40 1 0.000002087 0.000000816 -0.000000235 41 1 0.000001488 0.000003042 0.000001009 42 1 0.000000711 0.000002342 0.000000913 43 1 -0.000000763 -0.000000562 -0.000000054 44 1 -0.000002655 -0.000001303 0.000000184 45 1 -0.000002217 -0.000000861 0.000000201 46 1 0.000003481 -0.000000212 -0.000001163 47 1 0.000003544 -0.000002316 -0.000002201 48 1 0.000003143 -0.000000804 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000101 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 54 DE= 3.27D-11 DEPred=-9.02D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00057 0.00282 0.00367 0.00415 0.00687 Eigenvalues --- 0.01000 0.01101 0.01265 0.01499 0.01640 Eigenvalues --- 0.01680 0.01822 0.01923 0.02100 0.02109 Eigenvalues --- 0.02154 0.02161 0.02191 0.02196 0.02205 Eigenvalues --- 0.02209 0.02222 0.02226 0.02232 0.02236 Eigenvalues --- 0.02251 0.02262 0.02281 0.02299 0.02441 Eigenvalues --- 0.02489 0.02644 0.02825 0.03590 0.04547 Eigenvalues --- 0.04863 0.05038 0.05369 0.05538 0.05573 Eigenvalues --- 0.05679 0.05985 0.06512 0.07068 0.07631 Eigenvalues --- 0.07972 0.08205 0.08777 0.09547 0.12679 Eigenvalues --- 0.15331 0.15463 0.15889 0.15974 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16022 0.16043 0.16155 0.16811 0.17330 Eigenvalues --- 0.18980 0.20014 0.21752 0.21989 0.22116 Eigenvalues --- 0.22646 0.23001 0.23440 0.23725 0.24291 Eigenvalues --- 0.24626 0.24788 0.24908 0.24972 0.24993 Eigenvalues --- 0.25245 0.25828 0.26103 0.26938 0.28004 Eigenvalues --- 0.28835 0.29336 0.29646 0.30723 0.32735 Eigenvalues --- 0.33385 0.33731 0.34229 0.34554 0.34602 Eigenvalues --- 0.34667 0.34817 0.35043 0.35409 0.35490 Eigenvalues --- 0.35509 0.35547 0.35565 0.35585 0.35752 Eigenvalues --- 0.35844 0.35959 0.36429 0.36507 0.37411 Eigenvalues --- 0.38909 0.39478 0.40319 0.42508 0.42706 Eigenvalues --- 0.43132 0.44136 0.45811 0.46041 0.46687 Eigenvalues --- 0.46947 0.47348 0.47479 0.47773 0.48064 Eigenvalues --- 0.48741 0.49438 0.50726 0.50790 0.52365 Eigenvalues --- 0.53011 0.53818 0.54480 0.57765 0.60052 Eigenvalues --- 0.65025 0.67889 1.30058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.29934449D-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: 0.38842 0.61158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.344556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964124 7.929907 6.648870 2 9 0 -2.037569 10.789941 2.893227 3 9 0 2.327133 9.578273 -0.075647 4 8 0 1.106918 8.410596 4.411569 5 7 0 1.141264 11.148667 5.065997 6 7 0 2.166202 10.869308 5.895513 7 7 0 2.746640 12.497960 4.439405 8 7 0 -0.478319 7.356344 6.487917 9 7 0 3.707277 4.247060 12.059648 10 6 0 3.101873 11.703088 5.483610 11 6 0 1.508026 12.114899 4.202002 12 6 0 -0.087011 10.386184 5.128831 13 6 0 -0.047950 9.169277 4.169091 14 6 0 -1.327994 8.296897 4.356261 15 6 0 -1.292886 7.067525 3.438563 16 6 0 -1.457412 7.850997 5.789334 17 6 0 -2.195857 7.247633 8.025638 18 6 0 -0.874419 7.014063 7.765968 19 6 0 2.936636 4.718710 11.336197 20 6 0 0.109129 6.433437 8.698339 21 6 0 -0.140613 6.390731 10.075610 22 6 0 0.781069 5.827111 10.943560 23 6 0 1.976459 5.303330 10.438318 24 6 0 2.241971 5.350230 9.066010 25 6 0 1.311259 5.912901 8.205222 26 6 0 0.046132 9.669477 2.732558 27 6 0 1.161509 9.374755 1.949899 28 6 0 1.245193 9.874593 0.659130 29 6 0 0.256636 10.669360 0.100958 30 6 0 -0.860706 10.970367 0.873275 31 6 0 -0.943755 10.468661 2.161024 32 1 0 4.072722 11.744244 5.955829 33 1 0 0.845906 12.498899 3.437774 34 1 0 1.017190 8.018944 5.297466 35 1 0 -2.197838 8.911700 4.109469 36 1 0 -2.752769 7.038185 8.926554 37 1 0 -1.053535 6.817893 10.477050 38 1 0 0.587997 5.797008 12.009902 39 1 0 3.171686 4.944674 8.683183 40 1 0 1.506375 5.947840 7.139671 41 1 0 1.959978 8.766584 2.354906 42 1 0 0.366800 11.039888 -0.911002 43 1 0 -1.666938 11.587392 0.494313 44 1 0 -0.928736 11.038041 4.887284 45 1 0 -0.183390 10.043588 6.160900 46 1 0 -0.398672 6.477203 3.647641 47 1 0 -2.175091 6.444812 3.602903 48 1 0 -1.273754 7.373831 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810734 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670114 4.225452 4.794528 0.000000 5 N 5.451616 3.867117 5.505354 2.815402 0.000000 6 N 5.960526 5.166402 6.111254 3.060954 1.347826 7 N 7.639482 5.310053 5.393168 4.404090 2.188708 8 N 2.556190 5.209861 7.475822 2.817028 4.361952 9 N 9.345986 12.642619 13.326366 9.087904 10.155183 10 C 7.238167 5.827331 6.001699 3.996201 2.079849 11 C 6.595563 4.004954 5.040208 3.731845 1.347073 12 C 4.076960 2.994265 5.793738 2.417205 1.447061 13 C 4.023608 2.865827 4.881198 1.402894 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838431 15 C 3.720593 3.835144 5.635430 2.917129 5.022883 16 C 1.736436 4.166703 7.190568 2.964317 4.260395 17 C 1.717912 6.238161 9.566616 5.032127 5.925700 18 C 2.540383 6.273259 8.849635 4.138598 5.333645 19 C 8.191568 11.527633 12.418415 8.057814 9.158772 20 C 3.985553 7.568802 9.580834 4.825053 6.040911 21 C 4.699343 8.633546 10.922372 6.141462 7.026904 22 C 6.073927 9.868246 11.742421 7.031890 7.936904 23 C 6.757824 10.155970 11.355244 6.836147 7.982941 24 C 6.292910 9.274059 10.072413 5.684893 7.129764 25 C 4.976891 7.950941 9.112615 4.546651 6.107117 26 C 5.236912 2.371300 3.619019 2.351410 2.971911 27 C 6.417847 3.623081 2.345834 2.644315 3.585698 28 C 7.574771 4.074995 1.341005 4.030286 4.588523 29 C 7.794425 3.615893 2.347044 4.940280 5.065956 30 C 6.857570 2.344731 3.605648 4.789937 4.649579 31 C 5.537864 1.354906 4.061305 3.675030 3.639860 32 H 8.034095 6.901151 6.642079 4.721646 3.120891 33 H 6.760411 3.395806 4.802938 4.210775 2.135760 34 H 4.205364 4.773924 5.746113 0.972757 3.140723 35 H 2.828369 2.243373 6.199587 3.356156 4.131413 36 H 2.455134 7.140604 10.644110 6.096375 6.852989 37 H 4.420621 8.617417 11.419634 6.632822 7.269955 38 H 6.775506 10.720855 12.782138 8.052005 8.784314 39 H 7.120268 9.737920 9.944879 5.875591 7.462987 40 H 4.914757 7.351039 8.118775 3.696928 5.610885 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827157 4.507285 2.583996 5.982534 6.027947 43 H 7.275882 2.555011 4.507107 5.755971 5.383194 44 H 4.111750 2.295067 6.112470 3.357627 2.080644 45 H 3.526790 3.830498 6.738974 2.718772 2.043214 46 H 4.207050 4.674916 5.559634 2.566787 5.119151 47 H 3.479368 4.404850 6.604569 3.910222 5.938444 48 H 4.615481 3.536416 4.889424 3.290643 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436818 6.405699 0.000000 9 N 9.177453 11.272456 7.630926 0.000000 10 C 1.319218 1.359549 5.720192 9.960078 0.000000 11 C 2.202878 1.318052 5.640463 11.334998 2.086253 12 C 2.428616 3.600622 3.343676 10.006082 3.468297 13 C 3.282241 4.354646 2.974710 10.029498 4.250829 14 C 4.603912 5.853076 2.480029 10.054715 5.700595 15 C 5.696968 6.841717 3.169463 10.357594 6.707054 16 C 4.717208 6.410198 1.300509 8.887025 5.976551 17 C 6.056527 8.053278 2.307886 7.753945 7.374207 18 C 5.254226 7.365543 1.381110 6.861773 6.557973 19 C 8.247694 10.398008 6.490366 1.157463 9.113815 20 C 5.635986 7.865967 2.466337 5.387514 6.860046 21 C 6.546163 8.797800 3.730683 4.830940 7.734425 22 C 7.268089 9.521960 4.876204 3.507835 8.350108 23 C 7.187015 9.399087 5.083942 2.596179 8.171450 24 C 6.365376 8.529374 4.251003 3.510836 7.343830 25 C 5.534587 7.720408 2.869713 4.834514 6.643775 26 C 3.992315 4.266895 4.441662 11.393033 4.587092 27 C 4.337161 4.297056 5.230356 11.618141 4.655454 28 C 5.409013 4.840132 6.579273 12.950011 5.483271 29 C 6.104367 5.325977 7.232530 14.005825 6.175509 30 C 5.864747 5.297525 6.688168 13.827663 6.123242 31 C 4.876347 4.788329 5.350248 12.582654 5.378708 32 H 2.098564 2.150842 6.344191 9.674602 1.080385 33 H 3.230979 2.148501 6.123954 12.272611 3.147720 34 H 3.130889 4.877382 2.023057 8.196998 4.237154 35 H 5.105588 6.117025 3.321580 10.946899 6.145490 36 H 6.932603 8.954728 3.349821 7.703170 8.239662 37 H 6.911668 9.119082 4.066201 5.637298 8.128161 38 H 8.099673 10.338033 5.836169 3.483493 9.153898 39 H 6.624454 8.674241 4.894679 3.489131 7.477855 40 H 5.118999 7.192619 2.519459 5.651795 6.197664 41 H 4.123090 4.345934 5.001585 10.847173 4.440244 42 H 7.042414 6.034606 8.308232 15.017957 6.986524 43 H 6.661949 5.989371 7.432219 14.714606 6.902755 44 H 3.259392 3.979994 4.039777 10.911133 4.128402 45 H 2.504561 4.191965 2.723088 9.139598 3.742408 46 H 5.560763 6.838816 2.974290 9.622588 6.552440 47 H 6.609013 7.846260 3.468895 10.533229 7.683286 48 H 6.028161 6.827843 4.174223 11.317472 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550320 0.000000 14 C 4.758566 2.549907 1.560318 0.000000 15 C 5.822709 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956593 2.519848 1.506411 2.483349 17 C 7.213128 4.763321 4.814476 3.913881 4.678574 18 C 6.663064 4.352667 4.273818 3.671171 4.347920 19 C 10.375031 8.932754 8.948894 8.928046 9.261664 20 C 7.379226 5.329547 5.293731 4.938770 5.480233 21 C 8.365607 6.359021 6.528083 6.144452 6.770242 22 C 9.247343 7.439744 7.599393 7.344420 7.884472 23 C 9.247082 7.634393 7.638520 7.541370 7.924492 24 C 8.364090 6.803409 6.618812 6.603728 6.863853 25 C 7.384393 5.606211 5.361137 5.240572 5.552996 26 C 3.205697 2.504700 1.524034 2.531524 3.010244 27 C 3.563766 3.561937 2.535709 3.626290 3.682864 28 C 4.200000 4.691985 3.806510 4.772756 4.695395 29 C 4.524835 5.047553 4.346576 5.123206 5.149160 30 C 4.242790 4.364588 3.842772 4.415540 4.690380 31 C 3.589837 3.090096 2.554056 3.111795 3.649894 32 H 3.129051 4.453272 5.177145 6.603829 7.549708 33 H 1.081621 2.862441 3.524228 4.819365 5.837316 34 H 4.268233 2.617542 1.931585 2.542246 3.114028 35 H 4.899232 2.769259 2.166084 1.093398 2.161027 36 H 8.139336 5.721719 5.872909 4.949941 5.678923 37 H 8.602098 6.501563 6.806656 6.302923 7.046979 38 H 10.085906 8.298512 8.558910 8.276393 8.866780 39 H 8.617475 7.270664 6.970678 7.085674 7.207284 40 H 6.830997 5.126525 4.649508 4.615093 4.773653 41 H 3.850615 3.808927 2.735909 3.877730 3.826518 42 H 5.347977 6.092032 5.429415 6.175790 6.119881 43 H 4.909748 5.041610 4.687472 5.084966 5.407192 44 H 2.750826 1.091679 2.187205 2.820508 4.242216 45 H 3.314891 1.091709 2.179466 2.760031 4.183187 46 H 5.977159 4.191800 2.764449 2.162653 1.091702 47 H 6.787796 4.714123 3.502572 2.171484 1.092275 48 H 5.787796 4.240592 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861528 6.237671 5.764881 10.338652 6.787229 27 C 4.890996 7.260245 6.598828 10.626967 7.436417 28 C 6.141499 8.544425 7.948745 11.976806 8.818225 29 C 6.575618 8.973488 8.566964 12.993200 9.585393 30 C 5.852706 8.172984 7.947437 12.766196 9.097029 31 C 4.503404 6.807091 6.584410 11.502312 7.754231 32 H 6.765167 7.987409 7.079931 8.921725 7.171897 33 H 5.695445 7.607668 7.195568 11.282179 8.062643 34 H 2.528596 4.285033 3.268252 7.144374 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354898 9.899633 7.007736 42 H 7.641418 10.040515 9.645605 14.019815 10.659513 43 H 6.483964 8.708279 8.626725 13.635180 9.850061 44 H 3.354168 5.081540 4.947946 9.821584 6.066604 45 H 2.562938 3.917223 3.497397 8.054352 4.422370 46 H 2.755919 4.794819 4.180331 8.563321 5.076350 47 H 2.696832 4.495057 4.398512 9.429371 5.584019 48 H 3.437352 5.711753 5.402551 10.237556 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415493 2.790512 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064664 7.974348 6.757401 27 C 8.753690 9.675559 9.449545 8.246407 7.150939 28 C 10.135475 11.061963 10.819599 9.598909 8.523079 29 C 10.860854 11.886313 11.773405 10.611638 9.455963 30 C 10.304105 11.426248 11.474095 10.408336 9.168034 31 C 8.939532 10.082259 10.184395 9.166571 7.897618 32 H 7.961463 8.409810 8.122339 7.342227 6.833009 33 H 9.074348 10.042598 10.102572 9.204863 8.143738 34 H 5.179019 6.061209 5.892632 4.777451 3.602351 35 H 6.795756 8.068047 8.396393 7.547402 6.171041 36 H 2.926240 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401833 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874302 3.393735 2.146863 1.083831 41 H 8.346642 9.153977 8.794085 7.535908 6.541448 42 H 11.940593 12.956670 12.818196 11.637407 10.501597 43 H 11.006189 12.180326 12.314504 11.298484 10.026346 44 H 7.009804 8.170416 8.493588 7.737333 6.503333 45 H 5.354451 6.448464 6.740274 6.029067 4.845183 46 H 6.433728 7.419221 7.289205 6.132029 4.900392 47 H 6.785129 7.937612 8.078444 7.110140 5.798182 48 H 7.830434 8.931643 8.923157 7.811622 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489728 6.288524 7.070884 7.125303 33 H 3.023673 3.474716 3.842821 3.850818 3.438835 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018165 4.061894 36 H 7.288562 8.333957 9.611411 10.006653 9.159545 37 H 8.325741 9.173673 10.536562 11.145118 10.464833 38 H 10.067708 10.692653 12.078851 12.871385 12.364742 39 H 8.216008 8.306837 9.612539 10.720267 10.656633 40 H 5.950255 6.228677 7.581888 8.567268 8.372370 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894576 4.944690 4.015156 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350499 3.703012 4.814120 5.530151 5.300860 47 H 4.011209 4.738132 5.668117 6.001977 5.446020 48 H 2.670072 3.182466 3.949125 4.294570 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992465 4.162024 0.000000 34 H 4.436631 4.862878 4.853637 0.000000 35 H 2.791647 7.124063 4.752215 3.541858 0.000000 36 H 7.798276 8.806789 8.537949 5.323979 5.198300 37 H 9.082756 8.425491 9.243003 5.706007 6.799967 38 H 11.007770 9.174134 10.884081 7.083643 8.937506 39 H 9.486298 7.381361 9.486300 5.055301 8.092462 40 H 7.157366 6.448715 7.553584 2.814692 5.629190 41 H 3.371398 5.128039 4.042763 3.179068 4.515195 42 H 3.388391 7.834752 4.611953 6.934997 6.025918 43 H 2.133653 7.924422 3.976078 6.558098 4.528856 44 H 2.785124 5.162857 2.717451 3.615221 2.595562 45 H 4.093636 4.587895 3.808335 2.507209 3.089910 46 H 4.294052 7.284423 6.152547 2.665249 3.062199 47 H 4.448210 8.523815 6.767988 3.942093 2.518465 48 H 3.120802 7.771672 5.644169 3.757216 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958358 2.482344 0.000000 41 H 8.269456 8.879633 10.194099 7.491483 5.571809 42 H 11.069004 12.228259 13.945840 11.707579 9.593796 43 H 9.642459 11.080588 13.085185 11.601533 9.275519 44 H 5.970063 7.005049 8.972212 8.267492 6.075620 45 H 4.825246 5.458151 7.269064 6.604345 4.537450 46 H 5.807185 6.869188 8.447697 6.360250 4.012942 47 H 5.387678 6.975026 8.873102 7.526466 5.129221 48 H 6.709977 8.108907 9.924250 8.078621 5.685055 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550863 7.162899 6.057595 1.779487 0.000000 46 H 3.532090 6.495019 6.137264 4.755936 4.368286 47 H 4.903766 6.924686 6.030562 4.929584 4.843699 48 H 3.521084 5.198987 4.637149 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241521837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000035 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1361 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000004406 -0.000002170 2 9 -0.000001210 -0.000001872 -0.000000549 3 9 0.000001975 0.000004370 0.000001489 4 8 0.000000700 0.000001205 0.000000451 5 7 -0.000003187 0.000001148 0.000001291 6 7 -0.000002832 0.000002153 0.000001751 7 7 -0.000004077 0.000002976 0.000002883 8 7 0.000000680 -0.000001385 -0.000001005 9 7 0.000001120 0.000001710 0.000000273 10 6 -0.000003557 0.000003390 0.000002917 11 6 -0.000003700 0.000001824 0.000002187 12 6 -0.000002015 -0.000000651 0.000000324 13 6 -0.000000143 0.000000360 -0.000000051 14 6 0.000001097 -0.000001704 -0.000000978 15 6 0.000003007 -0.000001154 -0.000001355 16 6 0.000000535 -0.000002200 -0.000001261 17 6 0.000000004 -0.000003827 -0.000001885 18 6 0.000000473 -0.000002329 -0.000001186 19 6 0.000001276 0.000000870 0.000000328 20 6 0.000000725 -0.000001470 -0.000000863 21 6 -0.000000063 -0.000002263 -0.000001212 22 6 0.000000227 -0.000001516 -0.000000873 23 6 0.000000835 0.000000214 -0.000000247 24 6 0.000001559 0.000001009 0.000000141 25 6 0.000001371 0.000000224 -0.000000273 26 6 0.000000194 0.000000559 0.000000215 27 6 0.000001080 0.000002208 0.000000749 28 6 0.000000994 0.000002814 0.000001188 29 6 0.000000709 0.000001847 0.000000619 30 6 -0.000000227 0.000000190 0.000000223 31 6 -0.000000423 -0.000000346 0.000000041 32 1 -0.000004082 0.000004295 0.000003315 33 1 -0.000003553 0.000001338 0.000001673 34 1 0.000000695 0.000000885 0.000000221 35 1 0.000000272 -0.000002475 -0.000001368 36 1 -0.000000232 -0.000004917 -0.000002328 37 1 -0.000000930 -0.000003423 -0.000001414 38 1 -0.000000534 -0.000002062 -0.000000853 39 1 0.000002356 0.000002210 0.000000382 40 1 0.000002062 0.000000799 -0.000000287 41 1 0.000001504 0.000003095 0.000001014 42 1 0.000000686 0.000002319 0.000000954 43 1 -0.000000781 -0.000000590 -0.000000074 44 1 -0.000002674 -0.000001229 0.000000046 45 1 -0.000002161 -0.000000831 0.000000312 46 1 0.000003419 -0.000000186 -0.000001204 47 1 0.000003476 -0.000002365 -0.000002199 48 1 0.000003177 -0.000000810 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000062 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 55 DE= -1.86D-11 DEPred=-4.34D-11 R= 4.29D-01 Trust test= 4.29D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00256 0.00307 0.00375 0.00661 Eigenvalues --- 0.00868 0.01012 0.01280 0.01426 0.01643 Eigenvalues --- 0.01647 0.01818 0.01906 0.02100 0.02110 Eigenvalues --- 0.02153 0.02162 0.02191 0.02199 0.02203 Eigenvalues --- 0.02210 0.02222 0.02224 0.02228 0.02236 Eigenvalues --- 0.02255 0.02261 0.02279 0.02297 0.02419 Eigenvalues --- 0.02485 0.02615 0.02824 0.03563 0.04602 Eigenvalues --- 0.04908 0.05028 0.05340 0.05491 0.05570 Eigenvalues --- 0.05680 0.05964 0.06505 0.06956 0.07344 Eigenvalues --- 0.07756 0.08222 0.08665 0.09474 0.12639 Eigenvalues --- 0.15088 0.15439 0.15885 0.15957 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16022 0.16029 0.16110 0.16772 0.17626 Eigenvalues --- 0.18882 0.19621 0.21881 0.22019 0.22137 Eigenvalues --- 0.22808 0.22995 0.23422 0.23674 0.24207 Eigenvalues --- 0.24609 0.24756 0.24915 0.24931 0.24994 Eigenvalues --- 0.25228 0.25691 0.25992 0.26782 0.28137 Eigenvalues --- 0.28513 0.29220 0.29669 0.30685 0.32391 Eigenvalues --- 0.33144 0.33523 0.34257 0.34559 0.34582 Eigenvalues --- 0.34664 0.34796 0.35030 0.35393 0.35489 Eigenvalues --- 0.35517 0.35548 0.35569 0.35583 0.35750 Eigenvalues --- 0.35830 0.35905 0.36211 0.36531 0.37413 Eigenvalues --- 0.39025 0.39466 0.40354 0.42528 0.42906 Eigenvalues --- 0.43102 0.44004 0.45801 0.46041 0.46628 Eigenvalues --- 0.46841 0.47007 0.47511 0.47752 0.48003 Eigenvalues --- 0.48753 0.48788 0.50467 0.50844 0.52700 Eigenvalues --- 0.53252 0.53829 0.54537 0.57470 0.59970 Eigenvalues --- 0.65083 0.67328 1.30167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.15298947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84152 0.15848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 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0.00000 0.00000 0.00000 -0.00035 D98 -3.13507 0.00000 0.00000 -0.00000 0.00000 -3.13507 D99 3.13856 -0.00000 -0.00000 0.00000 0.00000 3.13856 D100 0.00384 0.00000 -0.00000 -0.00000 -0.00000 0.00384 D101 -3.10695 0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 -0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.449406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964122 7.929913 6.648873 2 9 0 -2.037571 10.789938 2.893223 3 9 0 2.327135 9.578273 -0.075646 4 8 0 1.106918 8.410600 4.411571 5 7 0 1.141262 11.148669 5.065998 6 7 0 2.166196 10.869312 5.895518 7 7 0 2.746641 12.497960 4.439409 8 7 0 -0.478319 7.356344 6.487917 9 7 0 3.707277 4.247052 12.059643 10 6 0 3.101870 11.703090 5.483616 11 6 0 1.508027 12.114901 4.202004 12 6 0 -0.087014 10.386188 5.128829 13 6 0 -0.047951 9.169279 4.169090 14 6 0 -1.327994 8.296897 4.356261 15 6 0 -1.292883 7.067523 3.438566 16 6 0 -1.457412 7.850999 5.789335 17 6 0 -2.195855 7.247640 8.025641 18 6 0 -0.874418 7.014066 7.765969 19 6 0 2.936636 4.718704 11.336193 20 6 0 0.109130 6.433437 8.698339 21 6 0 -0.140610 6.390732 10.075610 22 6 0 0.781072 5.827110 10.943559 23 6 0 1.976460 5.303327 10.438315 24 6 0 2.241969 5.350225 9.066007 25 6 0 1.311257 5.912899 8.205220 26 6 0 0.046131 9.669476 2.732557 27 6 0 1.161509 9.374756 1.949900 28 6 0 1.245194 9.874592 0.659130 29 6 0 0.256636 10.669356 0.100956 30 6 0 -0.860707 10.970363 0.873272 31 6 0 -0.943757 10.468658 2.161021 32 1 0 4.072718 11.744247 5.955838 33 1 0 0.845910 12.498900 3.437773 34 1 0 1.017189 8.018948 5.297469 35 1 0 -2.197839 8.911698 4.109468 36 1 0 -2.752766 7.038194 8.926558 37 1 0 -1.053531 6.817897 10.477051 38 1 0 0.588001 5.797008 12.009900 39 1 0 3.171682 4.944667 8.683179 40 1 0 1.506372 5.947837 7.139669 41 1 0 1.959979 8.766587 2.354909 42 1 0 0.366801 11.039882 -0.911005 43 1 0 -1.666940 11.587385 0.494308 44 1 0 -0.928738 11.038045 4.887277 45 1 0 -0.183398 10.043594 6.160899 46 1 0 -0.398668 6.477203 3.647647 47 1 0 -2.175088 6.444810 3.602905 48 1 0 -1.273749 7.373828 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810733 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451611 3.867121 5.505355 2.815401 0.000000 6 N 5.960518 5.166405 6.111258 3.060953 1.347826 7 N 7.639477 5.310059 5.393170 4.404087 2.188708 8 N 2.556190 5.209862 7.475821 2.817027 4.361952 9 N 9.345986 12.642622 13.326362 9.087904 10.155187 10 C 7.238160 5.827336 6.001705 3.996200 2.079849 11 C 6.595560 4.004960 5.040209 3.731843 1.347073 12 C 4.076956 2.994265 5.793737 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838431 15 C 3.720595 3.835144 5.635430 2.917128 5.022882 16 C 1.736436 4.166703 7.190567 2.964316 4.260393 17 C 1.717912 6.238160 9.566615 5.032125 5.925695 18 C 2.540383 6.273260 8.849634 4.138597 5.333644 19 C 8.191568 11.527636 12.418413 8.057813 9.158776 20 C 3.985552 7.568804 9.580832 4.825052 6.040911 21 C 4.699343 8.633548 10.922370 6.141459 7.026903 22 C 6.073927 9.868248 11.742419 7.031888 7.936904 23 C 6.757824 10.155972 11.355242 6.836146 7.982943 24 C 6.292910 9.274061 10.072411 5.684893 7.129767 25 C 4.976890 7.950943 9.112613 4.546651 6.107120 26 C 5.236911 2.371300 3.619019 2.351410 2.971914 27 C 6.417846 3.623081 2.345834 2.644315 3.585700 28 C 7.574770 4.074994 1.341006 4.030286 4.588525 29 C 7.794424 3.615893 2.347044 4.940280 5.065960 30 C 6.857569 2.344731 3.605647 4.789937 4.649583 31 C 5.537862 1.354906 4.061304 3.675030 3.639864 32 H 8.034087 6.901156 6.642085 4.721645 3.120891 33 H 6.760410 3.395813 4.802936 4.210772 2.135760 34 H 4.205361 4.773924 5.746113 0.972757 3.140721 35 H 2.828369 2.243373 6.199587 3.356156 4.131414 36 H 2.455134 7.140604 10.644109 6.096373 6.852983 37 H 4.420621 8.617419 11.419632 6.632819 7.269952 38 H 6.775506 10.720858 12.782135 8.052003 8.784313 39 H 7.120267 9.737922 9.944877 5.875592 7.462993 40 H 4.914756 7.351040 8.118774 3.696929 5.610889 41 H 6.586724 4.512665 2.588674 2.254840 3.700624 42 H 8.827157 4.507285 2.583996 5.982534 6.027950 43 H 7.275882 2.555011 4.507107 5.755971 5.383198 44 H 4.111751 2.295065 6.112466 3.357627 2.080643 45 H 3.526783 3.830496 6.738975 2.718774 2.043214 46 H 4.207051 4.674917 5.559635 2.566787 5.119151 47 H 3.479372 4.404850 6.604569 3.910222 5.938444 48 H 4.615483 3.536417 4.889423 3.290641 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436817 6.405698 0.000000 9 N 9.177455 11.272456 7.630926 0.000000 10 C 1.319218 1.359549 5.720191 9.960078 0.000000 11 C 2.202878 1.318052 5.640464 11.335000 2.086254 12 C 2.428616 3.600622 3.343680 10.006089 3.468298 13 C 3.282242 4.354646 2.974711 10.029500 4.250830 14 C 4.603911 5.853076 2.480029 10.054714 5.700594 15 C 5.696967 6.841717 3.169460 10.357588 6.707054 16 C 4.717205 6.410195 1.300509 8.887024 5.976547 17 C 6.056518 8.053271 2.307886 7.753945 7.374199 18 C 5.254221 7.365539 1.381110 6.861773 6.557969 19 C 8.247696 10.398007 6.490366 1.157463 9.113814 20 C 5.635983 7.865964 2.466337 5.387514 6.860042 21 C 6.546159 8.797796 3.730683 4.830941 7.734419 22 C 7.268086 9.521957 4.876204 3.507835 8.350103 23 C 7.187016 9.399085 5.083942 2.596179 8.171448 24 C 6.365379 8.529374 4.251003 3.510836 7.343831 25 C 5.534589 7.720408 2.869712 4.834514 6.643775 26 C 3.992318 4.266898 4.441662 11.393033 4.587097 27 C 4.337164 4.297058 5.230356 11.618140 4.655458 28 C 5.409018 4.840136 6.579273 12.950009 5.483277 29 C 6.104372 5.325983 7.232530 14.005824 6.175516 30 C 5.864752 5.297533 6.688168 13.827664 6.123250 31 C 4.876351 4.788335 5.350249 12.582655 5.378713 32 H 2.098565 2.150842 6.344189 9.674601 1.080385 33 H 3.230979 2.148501 6.123956 12.272614 3.147721 34 H 3.130887 4.877379 2.023056 8.196997 4.237152 35 H 5.105588 6.117027 3.321581 10.946899 6.145492 36 H 6.932593 8.954721 3.349821 7.703171 8.239652 37 H 6.911661 9.119076 4.066201 5.637298 8.128153 38 H 8.099669 10.338028 5.836169 3.483492 9.153892 39 H 6.624460 8.674243 4.894678 3.489131 7.477859 40 H 5.119003 7.192620 2.519458 5.651795 6.197666 41 H 4.123092 4.345932 5.001584 10.847170 4.440245 42 H 7.042419 6.034614 8.308232 15.017956 6.986532 43 H 6.661955 5.989380 7.432219 14.714607 6.902763 44 H 3.259392 3.979993 4.039783 10.911143 4.128402 45 H 2.504562 4.191965 2.723093 9.139608 3.742409 46 H 5.560762 6.838814 2.974284 9.622579 6.552439 47 H 6.609012 7.846260 3.468892 10.533222 7.683286 48 H 6.028161 6.827843 4.174219 11.317465 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956592 2.519848 1.506411 2.483348 17 C 7.213124 4.763319 4.814475 3.913881 4.678574 18 C 6.663063 4.352668 4.273819 3.671171 4.347918 19 C 10.375033 8.932760 8.948896 8.928045 9.261658 20 C 7.379225 5.329551 5.293731 4.938769 5.480229 21 C 8.365605 6.359024 6.528084 6.144452 6.770239 22 C 9.247342 7.439748 7.599394 7.344419 7.884468 23 C 9.247083 7.634399 7.638521 7.541370 7.924486 24 C 8.364092 6.803415 6.618814 6.603727 6.863846 25 C 7.384395 5.606217 5.361138 5.240570 5.552990 26 C 3.205700 2.504700 1.524033 2.531523 3.010244 27 C 3.563768 3.561936 2.535709 3.626290 3.682864 28 C 4.200003 4.691984 3.806509 4.772756 4.695395 29 C 4.524840 5.047552 4.346576 5.123206 5.149160 30 C 4.242797 4.364588 3.842772 4.415540 4.690380 31 C 3.589842 3.090096 2.554055 3.111795 3.649894 32 H 3.129051 4.453272 5.177146 6.603829 7.549707 33 H 1.081621 2.862441 3.524228 4.819367 5.837318 34 H 4.268231 2.617542 1.931585 2.542245 3.114026 35 H 4.899236 2.769259 2.166084 1.093398 2.161027 36 H 8.139331 5.721717 5.872908 4.949941 5.678924 37 H 8.602096 6.501565 6.806656 6.302923 7.046977 38 H 10.085904 8.298516 8.558910 8.276392 8.866776 39 H 8.617479 7.270671 6.970680 7.085672 7.207276 40 H 6.831000 5.126531 4.649510 4.615092 4.773646 41 H 3.850614 3.808926 2.735909 3.877730 3.826518 42 H 5.347983 6.092031 5.429414 6.175790 6.119881 43 H 4.909756 5.041609 4.687472 5.084966 5.407192 44 H 2.750825 1.091679 2.187205 2.820510 4.242217 45 H 3.314890 1.091709 2.179466 2.760030 4.183187 46 H 5.977160 4.191801 2.764449 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237670 5.764881 10.338652 6.787229 27 C 4.890996 7.260244 6.598827 10.626965 7.436416 28 C 6.141499 8.544423 7.948744 11.976804 8.818223 29 C 6.575618 8.973488 8.566963 12.993199 9.585393 30 C 5.852705 8.172984 7.947437 12.766197 9.097030 31 C 4.503403 6.807090 6.584410 11.502313 7.754231 32 H 6.765163 7.987400 7.079925 8.921723 7.171892 33 H 5.695446 7.607666 7.195569 11.282182 8.062644 34 H 2.528594 4.285030 3.268250 7.144374 3.860613 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636229 2.672974 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354897 9.899631 7.007734 42 H 7.641418 10.040514 9.645605 14.019815 10.659512 43 H 6.483964 8.708278 8.626726 13.635182 9.850062 44 H 3.354171 5.081543 4.947952 9.821594 6.066611 45 H 2.562936 3.917219 3.497399 8.054362 4.422376 46 H 2.755918 4.794819 4.180328 8.563313 5.076344 47 H 2.696832 4.495060 4.398511 9.429365 5.584015 48 H 3.437351 5.711754 5.402549 10.237549 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064665 7.974348 6.757401 27 C 8.753689 9.675558 9.449543 8.246406 7.150938 28 C 10.135474 11.061961 10.819597 9.598908 8.523078 29 C 10.860854 11.886312 11.773405 10.611637 9.455962 30 C 10.304105 11.426249 11.474096 10.408336 9.168034 31 C 8.939532 10.082260 10.184396 9.166572 7.897619 32 H 7.961455 8.409803 8.122336 7.342227 6.833008 33 H 9.074349 10.042599 10.102574 9.204865 8.143741 34 H 5.179017 6.061207 5.892631 4.777452 3.602352 35 H 6.795757 8.068048 8.396394 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346639 9.153975 8.794083 7.535907 6.541447 42 H 11.940593 12.956669 12.818195 11.637406 10.501596 43 H 11.006191 12.180327 12.314505 11.298485 10.026347 44 H 7.009811 8.170424 8.493597 7.737342 6.503341 45 H 5.354455 6.448471 6.740283 6.029077 4.845192 46 H 6.433722 7.419214 7.289197 6.132020 4.900384 47 H 6.785126 7.937609 8.078438 7.110133 5.798176 48 H 7.830431 8.931639 8.923151 7.811615 6.529224 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559462 5.489732 6.288531 7.070892 7.125311 33 H 3.023675 3.474715 3.842821 3.850821 3.438841 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018165 4.061894 36 H 7.288561 8.333956 9.611410 10.006652 9.159545 37 H 8.325741 9.173671 10.536560 11.145117 10.464833 38 H 10.067708 10.692652 12.078849 12.871385 12.364742 39 H 8.216009 8.306836 9.612538 10.720267 10.656633 40 H 5.950256 6.228676 7.581887 8.567267 8.372369 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894571 4.944686 4.015152 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350500 3.703014 4.814122 5.530153 5.300861 47 H 4.011209 4.738131 5.668117 6.001976 5.446019 48 H 2.670071 3.182465 3.949124 4.294570 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418160 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862876 4.853635 0.000000 35 H 2.791647 7.124064 4.752220 3.541857 0.000000 36 H 7.798275 8.806778 8.537946 5.323976 5.198300 37 H 9.082757 8.425480 9.243003 5.706004 6.799968 38 H 11.007771 9.174125 10.884082 7.083640 8.937507 39 H 9.486299 7.381365 9.486303 5.055302 8.092462 40 H 7.157366 6.448717 7.553586 2.814694 5.629189 41 H 3.371398 5.128042 4.042759 3.179069 4.515195 42 H 3.388392 7.834761 4.611956 6.934997 6.025918 43 H 2.133653 7.924430 3.976086 6.558098 4.528856 44 H 2.785121 5.162858 2.717449 3.615223 2.595565 45 H 4.093635 4.587896 3.808335 2.507212 3.089908 46 H 4.294053 7.284421 6.152548 2.665247 3.062199 47 H 4.448209 8.523814 6.767991 3.942092 2.518464 48 H 3.120802 7.771672 5.644172 3.757213 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288178 4.957762 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879631 10.194096 7.491482 5.571808 42 H 11.069003 12.228259 13.945840 11.707578 9.593795 43 H 9.642458 11.080589 13.085186 11.601534 9.275518 44 H 5.970065 7.005055 8.972220 8.267501 6.075627 45 H 4.825241 5.458153 7.269069 6.604356 4.537459 46 H 5.807185 6.869184 8.447690 6.360240 4.012933 47 H 5.387681 6.975025 8.873099 7.526458 5.129214 48 H 6.709979 8.108905 9.924246 8.078612 5.685047 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941253 4.488307 0.000000 45 H 4.550865 7.162899 6.057594 1.779488 0.000000 46 H 3.532092 6.495020 6.137265 4.755937 4.368286 47 H 4.903767 6.924685 6.030561 4.929585 4.843698 48 H 3.521083 5.198987 4.637150 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241830976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1285 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1613 1397. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000004320 -0.000002128 2 9 -0.000001213 -0.000001902 -0.000000545 3 9 0.000001936 0.000004351 0.000001521 4 8 0.000000757 0.000001293 0.000000362 5 7 -0.000003101 0.000001258 0.000001383 6 7 -0.000002907 0.000001837 0.000001878 7 7 -0.000004272 0.000003264 0.000002974 8 7 0.000000815 -0.000001238 -0.000000990 9 7 0.000001248 0.000001655 0.000000438 10 6 -0.000003697 0.000003371 0.000002630 11 6 -0.000003411 0.000001758 0.000001895 12 6 -0.000002046 -0.000000403 0.000000439 13 6 -0.000000021 0.000000077 0.000000016 14 6 0.000000939 -0.000001561 -0.000000972 15 6 0.000002869 -0.000001206 -0.000001475 16 6 0.000000430 -0.000002296 -0.000001336 17 6 -0.000000057 -0.000003992 -0.000001960 18 6 0.000000427 -0.000002273 -0.000001085 19 6 0.000000972 0.000001056 -0.000000030 20 6 0.000000618 -0.000001420 -0.000000906 21 6 -0.000000130 -0.000002276 -0.000000953 22 6 0.000000137 -0.000001496 -0.000000770 23 6 0.000001008 0.000000118 -0.000000135 24 6 0.000001642 0.000000986 0.000000107 25 6 0.000001607 0.000000147 -0.000000368 26 6 0.000000287 0.000000636 0.000000241 27 6 0.000000989 0.000002232 0.000000778 28 6 0.000001159 0.000002811 0.000001028 29 6 0.000000598 0.000001828 0.000000714 30 6 -0.000000232 0.000000257 0.000000182 31 6 -0.000000375 -0.000000342 -0.000000015 32 1 -0.000004126 0.000004240 0.000003318 33 1 -0.000003542 0.000001333 0.000001770 34 1 0.000000712 0.000000868 0.000000226 35 1 0.000000329 -0.000002539 -0.000001331 36 1 -0.000000249 -0.000004939 -0.000002323 37 1 -0.000000909 -0.000003458 -0.000001412 38 1 -0.000000582 -0.000002050 -0.000000864 39 1 0.000002376 0.000002234 0.000000338 40 1 0.000002090 0.000000795 -0.000000278 41 1 0.000001495 0.000003041 0.000001024 42 1 0.000000704 0.000002335 0.000000933 43 1 -0.000000769 -0.000000570 -0.000000049 44 1 -0.000002634 -0.000001311 0.000000198 45 1 -0.000002205 -0.000000856 0.000000263 46 1 0.000003479 -0.000000218 -0.000001168 47 1 0.000003559 -0.000002301 -0.000002208 48 1 0.000003148 -0.000000814 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004939 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000061 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 56 DE= -2.59D-11 DEPred=-3.45D-12 R= 7.51D+00 Trust test= 7.51D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00100 0.00293 0.00368 0.00397 0.00675 Eigenvalues --- 0.00993 0.01037 0.01266 0.01421 0.01641 Eigenvalues --- 0.01668 0.01816 0.01905 0.02100 0.02106 Eigenvalues --- 0.02153 0.02161 0.02191 0.02199 0.02202 Eigenvalues --- 0.02209 0.02222 0.02226 0.02228 0.02237 Eigenvalues --- 0.02251 0.02260 0.02280 0.02296 0.02430 Eigenvalues --- 0.02484 0.02631 0.02888 0.03597 0.04592 Eigenvalues --- 0.04889 0.05017 0.05361 0.05457 0.05569 Eigenvalues --- 0.05680 0.05968 0.06509 0.07030 0.07304 Eigenvalues --- 0.07837 0.08214 0.08671 0.09464 0.12577 Eigenvalues --- 0.15247 0.15287 0.15881 0.15966 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16021 0.16043 0.16139 0.16801 0.17442 Eigenvalues --- 0.18928 0.19715 0.21792 0.21957 0.22054 Eigenvalues --- 0.22680 0.23001 0.23418 0.23710 0.24237 Eigenvalues --- 0.24630 0.24817 0.24907 0.24978 0.24994 Eigenvalues --- 0.25277 0.25692 0.26040 0.26659 0.28043 Eigenvalues --- 0.28768 0.29352 0.29632 0.30766 0.32195 Eigenvalues --- 0.33154 0.33555 0.33970 0.34535 0.34583 Eigenvalues --- 0.34669 0.34778 0.35030 0.35398 0.35486 Eigenvalues --- 0.35517 0.35542 0.35570 0.35577 0.35728 Eigenvalues --- 0.35828 0.35870 0.36166 0.36421 0.37307 Eigenvalues --- 0.38976 0.39370 0.40324 0.42514 0.42671 Eigenvalues --- 0.43091 0.44106 0.45809 0.45992 0.46654 Eigenvalues --- 0.46933 0.47216 0.47499 0.47819 0.48049 Eigenvalues --- 0.48761 0.49074 0.50403 0.50762 0.52903 Eigenvalues --- 0.53079 0.53811 0.54500 0.57450 0.59772 Eigenvalues --- 0.64965 0.66878 1.30140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.54905577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41325 0.58675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R20 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 0.00000 -0.00000 0.00000 -0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 -0.00000 0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 -0.00000 0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 -0.00000 0.00000 -0.00000 1.92190 A25 1.90440 0.00000 -0.00000 0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 -0.00000 0.00000 0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 0.00000 1.89767 A38 1.89484 -0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 -0.00000 0.00000 -0.00000 0.00000 1.92621 A43 2.11193 0.00000 -0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 0.00000 2.08094 A51 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 -0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 -0.00000 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-0.00170 D116 3.13827 -0.00000 -0.00000 0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.923640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964124 7.929907 6.648870 2 9 0 -2.037568 10.789942 2.893228 3 9 0 2.327133 9.578274 -0.075647 4 8 0 1.106919 8.410595 4.411569 5 7 0 1.141265 11.148668 5.065995 6 7 0 2.166206 10.869307 5.895506 7 7 0 2.746636 12.497966 4.439402 8 7 0 -0.478319 7.356343 6.487917 9 7 0 3.707274 4.247059 12.059649 10 6 0 3.101875 11.703091 5.483602 11 6 0 1.508021 12.114904 4.202004 12 6 0 -0.087009 10.386183 5.128831 13 6 0 -0.047949 9.169276 4.169091 14 6 0 -1.327993 8.296896 4.356261 15 6 0 -1.292885 7.067524 3.438564 16 6 0 -1.457412 7.850997 5.789334 17 6 0 -2.195857 7.247634 8.025638 18 6 0 -0.874419 7.014063 7.765968 19 6 0 2.936634 4.718709 11.336199 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140614 6.390731 10.075610 22 6 0 0.781068 5.827111 10.943561 23 6 0 1.976458 5.303329 10.438319 24 6 0 2.241969 5.350228 9.066011 25 6 0 1.311258 5.912899 8.205223 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161509 9.374755 1.949899 28 6 0 1.245193 9.874594 0.659130 29 6 0 0.256637 10.669361 0.100958 30 6 0 -0.860705 10.970368 0.873276 31 6 0 -0.943754 10.468661 2.161025 32 1 0 4.072726 11.744247 5.955817 33 1 0 0.845897 12.498906 3.437780 34 1 0 1.017191 8.018943 5.297466 35 1 0 -2.197837 8.911699 4.109468 36 1 0 -2.752769 7.038186 8.926554 37 1 0 -1.053536 6.817893 10.477050 38 1 0 0.587996 5.797008 12.009902 39 1 0 3.171684 4.944671 8.683184 40 1 0 1.506374 5.947838 7.139672 41 1 0 1.959979 8.766584 2.354906 42 1 0 0.366800 11.039889 -0.911001 43 1 0 -1.666938 11.587393 0.494315 44 1 0 -0.928735 11.038039 4.887285 45 1 0 -0.183387 10.043587 6.160901 46 1 0 -0.398671 6.477201 3.647644 47 1 0 -2.175091 6.444811 3.602902 48 1 0 -1.273751 7.373829 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810733 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670114 4.225452 4.794528 0.000000 5 N 5.451617 3.867115 5.505353 2.815404 0.000000 6 N 5.960530 5.166400 6.111247 3.060952 1.347826 7 N 7.639482 5.310048 5.393168 4.404095 2.188708 8 N 2.556190 5.209861 7.475822 2.817029 4.361954 9 N 9.345986 12.642619 13.326368 9.087905 10.155186 10 C 7.238170 5.827328 6.001694 3.996203 2.079849 11 C 6.595562 4.004949 5.040212 3.731851 1.347073 12 C 4.076960 2.994265 5.793738 2.417205 1.447061 13 C 4.023607 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720593 3.835145 5.635430 2.917128 5.022883 16 C 1.736436 4.166702 7.190568 2.964318 4.260395 17 C 1.717912 6.238159 9.566616 5.032127 5.925701 18 C 2.540383 6.273259 8.849636 4.138599 5.333647 19 C 8.191568 11.527632 12.418417 8.057815 9.158775 20 C 3.985552 7.568802 9.580835 4.825054 6.040914 21 C 4.699343 8.633545 10.922373 6.141462 7.026907 22 C 6.073926 9.868245 11.742423 7.031891 7.936906 23 C 6.757824 10.155969 11.355246 6.836148 7.982944 24 C 6.292910 9.274059 10.072415 5.684894 7.129767 25 C 4.976891 7.950941 9.112617 4.546652 6.107120 26 C 5.236912 2.371300 3.619019 2.351410 2.971910 27 C 6.417847 3.623081 2.345834 2.644315 3.585698 28 C 7.574770 4.074994 1.341006 4.030286 4.588521 29 C 7.794424 3.615893 2.347044 4.940280 5.065954 30 C 6.857569 2.344731 3.605647 4.789937 4.649577 31 C 5.537862 1.354906 4.061304 3.675030 3.639858 32 H 8.034100 6.901148 6.642070 4.721647 3.120891 33 H 6.760407 3.395801 4.802949 4.210782 2.135760 34 H 4.205364 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243373 6.199586 3.356156 4.131413 36 H 2.455134 7.140603 10.644110 6.096376 6.852990 37 H 4.420621 8.617415 11.419634 6.632822 7.269957 38 H 6.775506 10.720854 12.782139 8.052005 8.784316 39 H 7.120267 9.737920 9.944882 5.875592 7.462991 40 H 4.914757 7.351039 8.118777 3.696929 5.610888 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827156 4.507285 2.583996 5.982534 6.027945 43 H 7.275881 2.555011 4.507107 5.755971 5.383191 44 H 4.111748 2.295066 6.112470 3.357627 2.080643 45 H 3.526791 3.830498 6.738974 2.718772 2.043214 46 H 4.207049 4.674918 5.559636 2.566786 5.119152 47 H 3.479368 4.404851 6.604569 3.910222 5.938444 48 H 4.615481 3.536419 4.889422 3.290640 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405704 0.000000 9 N 9.177458 11.272465 7.630926 0.000000 10 C 1.319218 1.359549 5.720197 9.960087 0.000000 11 C 2.202878 1.318052 5.640466 11.335004 2.086254 12 C 2.428617 3.600622 3.343676 10.006082 3.468298 13 C 3.282240 4.354647 2.974710 10.029499 4.250829 14 C 4.603912 5.853076 2.480029 10.054715 5.700596 15 C 5.696967 6.841718 3.169462 10.357593 6.707054 16 C 4.717211 6.410199 1.300509 8.887025 5.976554 17 C 6.056532 8.053280 2.307886 7.753944 7.374213 18 C 5.254231 7.365547 1.381110 6.861773 6.557980 19 C 8.247700 10.398016 6.490366 1.157463 9.113824 20 C 5.635992 7.865972 2.466337 5.387514 6.860054 21 C 6.546170 8.797805 3.730683 4.830940 7.734432 22 C 7.268095 9.521967 4.876204 3.507834 8.350116 23 C 7.187021 9.399094 5.083942 2.596179 8.171459 24 C 6.365381 8.529382 4.251004 3.510836 7.343838 25 C 5.534592 7.720416 2.869713 4.834514 6.643783 26 C 3.992311 4.266895 4.441662 11.393033 4.587090 27 C 4.337155 4.297057 5.230357 11.618143 4.655451 28 C 5.409007 4.840131 6.579274 12.950013 5.483265 29 C 6.104361 5.325973 7.232530 14.005826 6.175502 30 C 5.864742 5.297520 6.688168 13.827663 6.123237 31 C 4.876343 4.788326 5.350248 12.582654 5.378704 32 H 2.098565 2.150842 6.344198 9.674614 1.080385 33 H 3.230979 2.148501 6.123956 12.272616 3.147721 34 H 3.130889 4.877387 2.023058 8.196998 4.237157 35 H 5.105589 6.117024 3.321580 10.946899 6.145491 36 H 6.932609 8.954730 3.349821 7.703170 8.239667 37 H 6.911674 9.119086 4.066200 5.637298 8.128168 38 H 8.099679 10.338038 5.836169 3.483492 9.153906 39 H 6.624459 8.674251 4.894679 3.489131 7.477864 40 H 5.119003 7.192627 2.519459 5.651795 6.197671 41 H 4.123084 4.345937 5.001586 10.847175 4.440241 42 H 7.042407 6.034602 8.308233 15.017959 6.986517 43 H 6.661945 5.989365 7.432218 14.714606 6.902749 44 H 3.259393 3.979992 4.039776 10.911132 4.128402 45 H 2.504564 4.191965 2.723088 9.139596 3.742410 46 H 5.560762 6.838819 2.974288 9.622586 6.552441 47 H 6.609013 7.846261 3.468895 10.533228 7.683287 48 H 6.028158 6.827842 4.174222 11.317470 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956592 2.519848 1.506411 2.483348 17 C 7.213128 4.763321 4.814476 3.913881 4.678573 18 C 6.663066 4.352666 4.273819 3.671171 4.347919 19 C 10.375036 8.932754 8.948895 8.928046 9.261663 20 C 7.379229 5.329547 5.293731 4.938770 5.480232 21 C 8.365609 6.359020 6.528083 6.144452 6.770241 22 C 9.247346 7.439743 7.599394 7.344419 7.884471 23 C 9.247087 7.634393 7.638520 7.541370 7.924491 24 C 8.364095 6.803409 6.618813 6.603728 6.863851 25 C 7.384399 5.606211 5.361137 5.240572 5.552995 26 C 3.205699 2.504700 1.524033 2.531523 3.010244 27 C 3.563771 3.561937 2.535709 3.626290 3.682864 28 C 4.200003 4.691984 3.806509 4.772756 4.695395 29 C 4.524835 5.047553 4.346576 5.123206 5.149161 30 C 4.242788 4.364588 3.842772 4.415540 4.690381 31 C 3.589835 3.090096 2.554055 3.111795 3.649895 32 H 3.129051 4.453272 5.177145 6.603830 7.549707 33 H 1.081621 2.862440 3.524232 4.819366 5.837319 34 H 4.268238 2.617541 1.931585 2.542246 3.114027 35 H 4.899232 2.769260 2.166084 1.093398 2.161027 36 H 8.139336 5.721719 5.872909 4.949941 5.678923 37 H 8.602099 6.501562 6.806656 6.302923 7.046978 38 H 10.085908 8.298512 8.558910 8.276392 8.866778 39 H 8.617482 7.270665 6.970679 7.085674 7.207282 40 H 6.831003 5.126525 4.649509 4.615093 4.773651 41 H 3.850621 3.808926 2.735909 3.877730 3.826518 42 H 5.347977 6.092032 5.429414 6.175790 6.119882 43 H 4.909744 5.041609 4.687472 5.084966 5.407193 44 H 2.750823 1.091679 2.187205 2.820507 4.242216 45 H 3.314890 1.091709 2.179466 2.760032 4.183188 46 H 5.977164 4.191800 2.764449 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237671 5.764881 10.338652 6.787229 27 C 4.890996 7.260245 6.598828 10.626968 7.436418 28 C 6.141499 8.544424 7.948745 11.976807 8.818225 29 C 6.575618 8.973488 8.566964 12.993201 9.585394 30 C 5.852705 8.172984 7.947436 12.766196 9.097029 31 C 4.503403 6.807090 6.584410 11.502312 7.754230 32 H 6.765171 7.987416 7.079939 8.921737 7.171907 33 H 5.695445 7.607665 7.195569 11.282183 8.062645 34 H 2.528596 4.285034 3.268253 7.144375 3.860615 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354899 9.899635 7.007737 42 H 7.641418 10.040514 9.645605 14.019817 10.659513 43 H 6.483964 8.708278 8.626725 13.635180 9.850061 44 H 3.354166 5.081538 4.947945 9.821583 6.066603 45 H 2.562938 3.917223 3.497397 8.054351 4.422369 46 H 2.755918 4.794818 4.180330 8.563319 5.076347 47 H 2.696832 4.495058 4.398512 9.429371 5.584019 48 H 3.437351 5.711753 5.402550 10.237554 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064665 7.974349 6.757401 27 C 8.753691 9.675560 9.449546 8.246409 7.150940 28 C 10.135475 11.061964 10.819600 9.598911 8.523081 29 C 10.860854 11.886313 11.773406 10.611639 9.455964 30 C 10.304104 11.426248 11.474095 10.408336 9.168034 31 C 8.939531 10.082259 10.184395 9.166571 7.897618 32 H 7.961474 8.409822 8.122351 7.342238 6.833019 33 H 9.074348 10.042599 10.102576 9.204868 8.143743 34 H 5.179020 6.061210 5.892632 4.777452 3.602352 35 H 6.795756 8.068047 8.396393 7.547402 6.171041 36 H 2.926240 4.245353 5.259348 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153979 8.794087 7.535910 6.541450 42 H 11.940593 12.956670 12.818197 11.637408 10.501598 43 H 11.006189 12.180325 12.314504 11.298485 10.026347 44 H 7.009802 8.170415 8.493587 7.737332 6.503333 45 H 5.354450 6.448464 6.740273 6.029066 4.845183 46 H 6.433726 7.419219 7.289203 6.132027 4.900390 47 H 6.785128 7.937612 8.078444 7.110140 5.798181 48 H 7.830433 8.931642 8.923155 7.811620 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489722 6.288516 7.070876 7.125296 33 H 3.023678 3.474725 3.842830 3.850823 3.438836 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018164 4.061893 36 H 7.288562 8.333957 9.611411 10.006653 9.159544 37 H 8.325741 9.173673 10.536562 11.145117 10.464832 38 H 10.067708 10.692654 12.078851 12.871385 12.364741 39 H 8.216010 8.306839 9.612541 10.720269 10.656634 40 H 5.950257 6.228678 7.581890 8.567270 8.372371 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350501 3.703015 4.814123 5.530154 5.300862 47 H 4.011209 4.738131 5.668117 6.001977 5.446020 48 H 2.670072 3.182464 3.949124 4.294571 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992465 4.162024 0.000000 34 H 4.436631 4.862881 4.853642 0.000000 35 H 2.791646 7.124064 4.752214 3.541858 0.000000 36 H 7.798275 8.806797 8.537945 5.323980 5.198300 37 H 9.082755 8.425501 9.243001 5.706007 6.799967 38 H 11.007769 9.174145 10.884081 7.083643 8.937506 39 H 9.486299 7.381372 9.486307 5.055302 8.092462 40 H 7.157367 6.448723 7.553590 2.814693 5.629191 41 H 3.371398 5.128034 4.042773 3.179069 4.515194 42 H 3.388392 7.834743 4.611958 6.934997 6.025917 43 H 2.133653 7.924415 3.976076 6.558098 4.528855 44 H 2.785124 5.162858 2.717447 3.615221 2.595562 45 H 4.093636 4.587897 3.808334 2.507208 3.089912 46 H 4.294055 7.284423 6.152554 2.665248 3.062199 47 H 4.448210 8.523816 6.767990 3.942093 2.518464 48 H 3.120804 7.771669 5.644173 3.757214 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879634 10.194100 7.491486 5.571811 42 H 11.069003 12.228259 13.945840 11.707581 9.593797 43 H 9.642457 11.080587 13.085184 11.601534 9.275519 44 H 5.970061 7.005047 8.972210 8.267492 6.075619 45 H 4.825246 5.458150 7.269063 6.604344 4.537449 46 H 5.807183 6.869186 8.447694 6.360248 4.012939 47 H 5.387678 6.975026 8.873102 7.526466 5.129220 48 H 6.709977 8.108906 9.924249 8.078619 5.685052 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941257 4.488310 0.000000 45 H 4.550863 7.162899 6.057595 1.779487 0.000000 46 H 3.532092 6.495022 6.137267 4.755936 4.368286 47 H 4.903766 6.924686 6.030562 4.929583 4.843700 48 H 3.521082 5.198988 4.637152 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241202708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2398 624. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 -0.000004344 -0.000002108 2 9 -0.000001214 -0.000001893 -0.000000554 3 9 0.000001929 0.000004372 0.000001547 4 8 0.000000738 0.000001267 0.000000469 5 7 -0.000002864 0.000001002 0.000001530 6 7 -0.000003043 0.000002111 0.000001796 7 7 -0.000004051 0.000003202 0.000002813 8 7 0.000000779 -0.000001393 -0.000000858 9 7 0.000001213 0.000001658 0.000000364 10 6 -0.000003838 0.000003229 0.000002845 11 6 -0.000003582 0.000001839 0.000001995 12 6 -0.000001921 -0.000000375 0.000000404 13 6 -0.000000016 0.000000064 0.000000016 14 6 0.000000928 -0.000001627 -0.000001066 15 6 0.000002924 -0.000001179 -0.000001431 16 6 0.000000619 -0.000002278 -0.000001209 17 6 0.000000036 -0.000003900 -0.000001904 18 6 0.000000486 -0.000002245 -0.000001356 19 6 0.000001236 0.000000899 0.000000272 20 6 0.000000600 -0.000001426 -0.000000873 21 6 -0.000000138 -0.000002236 -0.000001070 22 6 -0.000000034 -0.000001405 -0.000000747 23 6 0.000000939 0.000000157 -0.000000248 24 6 0.000001646 0.000000988 -0.000000070 25 6 0.000001500 0.000000187 -0.000000380 26 6 0.000000184 0.000000634 0.000000243 27 6 0.000001061 0.000002218 0.000000784 28 6 0.000001221 0.000002779 0.000001000 29 6 0.000000544 0.000001865 0.000000706 30 6 -0.000000258 0.000000216 0.000000215 31 6 -0.000000427 -0.000000315 -0.000000062 32 1 -0.000004091 0.000004276 0.000003320 33 1 -0.000003581 0.000001365 0.000001654 34 1 0.000000688 0.000000898 0.000000187 35 1 0.000000294 -0.000002508 -0.000001352 36 1 -0.000000248 -0.000004911 -0.000002327 37 1 -0.000000877 -0.000003459 -0.000001417 38 1 -0.000000551 -0.000002063 -0.000000812 39 1 0.000002388 0.000002207 0.000000362 40 1 0.000002075 0.000000790 -0.000000236 41 1 0.000001513 0.000003059 0.000001034 42 1 0.000000708 0.000002326 0.000000922 43 1 -0.000000759 -0.000000597 -0.000000056 44 1 -0.000002708 -0.000001262 0.000000128 45 1 -0.000002206 -0.000000870 0.000000255 46 1 0.000003468 -0.000000208 -0.000001166 47 1 0.000003534 -0.000002314 -0.000002200 48 1 0.000003157 -0.000000801 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000027 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 57 DE= 3.37D-11 DEPred=-7.92D-12 R=-4.25D+00 Trust test=-4.25D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00140 0.00260 0.00296 0.00420 0.00671 Eigenvalues --- 0.00977 0.01017 0.01281 0.01414 0.01641 Eigenvalues --- 0.01651 0.01816 0.01903 0.02100 0.02107 Eigenvalues --- 0.02153 0.02161 0.02191 0.02199 0.02202 Eigenvalues --- 0.02209 0.02222 0.02225 0.02227 0.02236 Eigenvalues --- 0.02257 0.02262 0.02280 0.02296 0.02428 Eigenvalues --- 0.02484 0.02613 0.02829 0.03581 0.04587 Eigenvalues --- 0.04942 0.05091 0.05342 0.05491 0.05570 Eigenvalues --- 0.05679 0.05970 0.06505 0.06980 0.07383 Eigenvalues --- 0.07809 0.08224 0.08658 0.09504 0.12675 Eigenvalues --- 0.15213 0.15364 0.15886 0.15974 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16021 0.16042 0.16134 0.16778 0.17572 Eigenvalues --- 0.18939 0.19696 0.21911 0.21970 0.22029 Eigenvalues --- 0.22763 0.22991 0.23417 0.23679 0.24230 Eigenvalues --- 0.24611 0.24821 0.24915 0.24956 0.24995 Eigenvalues --- 0.25224 0.25697 0.26005 0.26750 0.27923 Eigenvalues --- 0.28722 0.29245 0.29634 0.30707 0.32125 Eigenvalues --- 0.33104 0.33571 0.33916 0.34552 0.34591 Eigenvalues --- 0.34666 0.34766 0.35036 0.35390 0.35489 Eigenvalues --- 0.35516 0.35546 0.35573 0.35580 0.35736 Eigenvalues --- 0.35807 0.35870 0.36133 0.36412 0.37250 Eigenvalues --- 0.38968 0.39459 0.40431 0.42523 0.42914 Eigenvalues --- 0.43081 0.43990 0.45811 0.45990 0.46663 Eigenvalues --- 0.46940 0.47252 0.47530 0.47771 0.48020 Eigenvalues --- 0.48774 0.49007 0.50551 0.50779 0.52598 Eigenvalues --- 0.53237 0.53839 0.54482 0.57079 0.59858 Eigenvalues --- 0.65048 0.66946 1.30232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.46898172D-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= 1.39871712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -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 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.715620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929924 6.648877 2 9 0 -2.037573 10.789935 2.893220 3 9 0 2.327136 9.578273 -0.075645 4 8 0 1.106919 8.410604 4.411574 5 7 0 1.141259 11.148673 5.065998 6 7 0 2.166191 10.869319 5.895523 7 7 0 2.746640 12.497961 4.439409 8 7 0 -0.478319 7.356342 6.487917 9 7 0 3.707276 4.247043 12.059638 10 6 0 3.101866 11.703096 5.483621 11 6 0 1.508027 12.114900 4.202000 12 6 0 -0.087016 10.386191 5.128827 13 6 0 -0.047951 9.169281 4.169091 14 6 0 -1.327993 8.296897 4.356262 15 6 0 -1.292879 7.067522 3.438568 16 6 0 -1.457411 7.851001 5.789336 17 6 0 -2.195852 7.247650 8.025644 18 6 0 -0.874417 7.014069 7.765970 19 6 0 2.936636 4.718697 11.336190 20 6 0 0.109130 6.433437 8.698339 21 6 0 -0.140609 6.390732 10.075610 22 6 0 0.781072 5.827107 10.943558 23 6 0 1.976459 5.303321 10.438313 24 6 0 2.241967 5.350221 9.066005 25 6 0 1.311256 5.912897 8.205219 26 6 0 0.046131 9.669476 2.732557 27 6 0 1.161510 9.374756 1.949901 28 6 0 1.245195 9.874591 0.659130 29 6 0 0.256636 10.669353 0.100954 30 6 0 -0.860708 10.970359 0.873269 31 6 0 -0.943758 10.468656 2.161019 32 1 0 4.072712 11.744254 5.955846 33 1 0 0.845913 12.498895 3.437765 34 1 0 1.017189 8.018951 5.297470 35 1 0 -2.197839 8.911696 4.109466 36 1 0 -2.752763 7.038208 8.926563 37 1 0 -1.053529 6.817897 10.477053 38 1 0 0.588002 5.797004 12.009900 39 1 0 3.171680 4.944661 8.683175 40 1 0 1.506370 5.947836 7.139668 41 1 0 1.959981 8.766590 2.354911 42 1 0 0.366800 11.039878 -0.911006 43 1 0 -1.666942 11.587379 0.494304 44 1 0 -0.928741 11.038047 4.887274 45 1 0 -0.183401 10.043598 6.160898 46 1 0 -0.398664 6.477203 3.647651 47 1 0 -2.175084 6.444808 3.602906 48 1 0 -1.273744 7.373825 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451603 3.867122 5.505356 2.815399 0.000000 6 N 5.960509 5.166406 6.111264 3.060954 1.347826 7 N 7.639469 5.310062 5.393169 4.404084 2.188708 8 N 2.556190 5.209863 7.475821 2.817028 4.361955 9 N 9.345987 12.642624 13.326361 9.087904 10.155193 10 C 7.238150 5.827339 6.001709 3.996198 2.079849 11 C 6.595553 4.004962 5.040205 3.731839 1.347073 12 C 4.076949 2.994265 5.793737 2.417204 1.447061 13 C 4.023603 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976447 5.885889 2.438193 3.838431 15 C 3.720600 3.835144 5.635430 2.917128 5.022882 16 C 1.736436 4.166702 7.190567 2.964316 4.260392 17 C 1.717912 6.238158 9.566614 5.032123 5.925690 18 C 2.540383 6.273260 8.849633 4.138596 5.333643 19 C 8.191569 11.527638 12.418412 8.057813 9.158782 20 C 3.985553 7.568805 9.580831 4.825052 6.040914 21 C 4.699343 8.633550 10.922370 6.141459 7.026906 22 C 6.073927 9.868250 11.742418 7.031888 7.936908 23 C 6.757824 10.155974 11.355241 6.836146 7.982948 24 C 6.292910 9.274062 10.072409 5.684893 7.129773 25 C 4.976890 7.950943 9.112612 4.546652 6.107124 26 C 5.236909 2.371300 3.619019 2.351410 2.971914 27 C 6.417845 3.623081 2.345834 2.644315 3.585701 28 C 7.574769 4.074994 1.341005 4.030287 4.588526 29 C 7.794423 3.615893 2.347044 4.940280 5.065961 30 C 6.857567 2.344731 3.605647 4.789937 4.649585 31 C 5.537859 1.354906 4.061305 3.675030 3.639865 32 H 8.034077 6.901159 6.642092 4.721645 3.120891 33 H 6.760405 3.395816 4.802926 4.210766 2.135760 34 H 4.205358 4.773923 5.746113 0.972757 3.140722 35 H 2.828368 2.243372 6.199587 3.356156 4.131415 36 H 2.455134 7.140600 10.644108 6.096371 6.852976 37 H 4.420621 8.617421 11.419632 6.632819 7.269954 38 H 6.775506 10.720861 12.782135 8.052002 8.784317 39 H 7.120267 9.737922 9.944875 5.875592 7.462999 40 H 4.914756 7.351039 8.118773 3.696929 5.610893 41 H 6.586723 4.512665 2.588674 2.254840 3.700624 42 H 8.827155 4.507285 2.583996 5.982534 6.027951 43 H 7.275879 2.555011 4.507107 5.755971 5.383200 44 H 4.111744 2.295065 6.112466 3.357627 2.080644 45 H 3.526774 3.830495 6.738975 2.718773 2.043213 46 H 4.207056 4.674917 5.559636 2.566787 5.119150 47 H 3.479380 4.404849 6.604569 3.910222 5.938443 48 H 4.615488 3.536417 4.889421 3.290640 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436819 6.405700 0.000000 9 N 9.177462 11.272461 7.630926 0.000000 10 C 1.319218 1.359549 5.720192 9.960083 0.000000 11 C 2.202878 1.318052 5.640466 11.335005 2.086254 12 C 2.428616 3.600623 3.343684 10.006095 3.468297 13 C 3.282243 4.354644 2.974713 10.029501 4.250830 14 C 4.603911 5.853075 2.480028 10.054713 5.700595 15 C 5.696968 6.841715 3.169456 10.357582 6.707053 16 C 4.717203 6.410194 1.300509 8.887024 5.976546 17 C 6.056510 8.053265 2.307886 7.753945 7.374191 18 C 5.254219 7.365537 1.381110 6.861773 6.557966 19 C 8.247703 10.398011 6.490366 1.157463 9.113819 20 C 5.635984 7.865964 2.466337 5.387514 6.860042 21 C 6.546159 8.797797 3.730683 4.830941 7.734418 22 C 7.268088 9.521959 4.876204 3.507835 8.350104 23 C 7.187021 9.399089 5.083942 2.596179 8.171452 24 C 6.365386 8.529377 4.251002 3.510836 7.343836 25 C 5.534594 7.720410 2.869711 4.834514 6.643778 26 C 3.992321 4.266898 4.441663 11.393034 4.587099 27 C 4.337169 4.297057 5.230356 11.618139 4.655461 28 C 5.409023 4.840136 6.579273 12.950009 5.483281 29 C 6.104376 5.325985 7.232530 14.005824 6.175521 30 C 5.864755 5.297536 6.688169 13.827665 6.123254 31 C 4.876354 4.788338 5.350249 12.582656 5.378717 32 H 2.098565 2.150842 6.344190 9.674606 1.080385 33 H 3.230979 2.148501 6.123958 12.272619 3.147721 34 H 3.130890 4.877377 2.023056 8.196998 4.237152 35 H 5.105589 6.117028 3.321581 10.946899 6.145493 36 H 6.932583 8.954713 3.349821 7.703172 8.239642 37 H 6.911659 9.119077 4.066202 5.637298 8.128151 38 H 8.099670 10.338030 5.836169 3.483493 9.153892 39 H 6.624469 8.674247 4.894677 3.489131 7.477865 40 H 5.119009 7.192622 2.519457 5.651795 6.197670 41 H 4.123097 4.345929 5.001584 10.847169 4.440247 42 H 7.042424 6.034616 8.308232 15.017956 6.986537 43 H 6.661958 5.989384 7.432220 14.714609 6.902768 44 H 3.259392 3.979995 4.039788 10.911150 4.128402 45 H 2.504560 4.191964 2.723097 9.139615 3.742408 46 H 5.560763 6.838812 2.974280 9.622572 6.552439 47 H 6.609013 7.846259 3.468889 10.533216 7.683286 48 H 6.028162 6.827841 4.174216 11.317459 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822708 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956592 2.519847 1.506411 2.483348 17 C 7.213120 4.763315 4.814473 3.913881 4.678576 18 C 6.663062 4.352669 4.273819 3.671170 4.347917 19 C 10.375038 8.932766 8.948898 8.928044 9.261653 20 C 7.379227 5.329554 5.293732 4.938769 5.480226 21 C 8.365608 6.359027 6.528085 6.144452 6.770236 22 C 9.247346 7.439752 7.599395 7.344419 7.884464 23 C 9.247087 7.634404 7.638522 7.541369 7.924481 24 C 8.364095 6.803420 6.618815 6.603726 6.863841 25 C 7.384397 5.606221 5.361139 5.240569 5.552985 26 C 3.205698 2.504700 1.524033 2.531523 3.010243 27 C 3.563764 3.561936 2.535709 3.626290 3.682864 28 C 4.200000 4.691984 3.806509 4.772756 4.695394 29 C 4.524839 5.047552 4.346576 5.123206 5.149160 30 C 4.242798 4.364587 3.842772 4.415540 4.690380 31 C 3.589843 3.090096 2.554055 3.111794 3.649894 32 H 3.129051 4.453272 5.177147 6.603829 7.549707 33 H 1.081621 2.862441 3.524225 4.819366 5.837315 34 H 4.268229 2.617544 1.931586 2.542244 3.114024 35 H 4.899237 2.769260 2.166084 1.093398 2.161027 36 H 8.139325 5.721712 5.872905 4.949941 5.678927 37 H 8.602098 6.501568 6.806657 6.302924 7.046976 38 H 10.085908 8.298520 8.558912 8.276393 8.866773 39 H 8.617482 7.270677 6.970681 7.085670 7.207270 40 H 6.831001 5.126534 4.649511 4.615090 4.773639 41 H 3.850609 3.808926 2.735909 3.877730 3.826518 42 H 5.347982 6.092031 5.429414 6.175790 6.119881 43 H 4.909758 5.041609 4.687472 5.084966 5.407192 44 H 2.750827 1.091679 2.187205 2.820511 4.242218 45 H 3.314891 1.091709 2.179466 2.760030 4.183186 46 H 5.977157 4.191801 2.764450 2.162653 1.091702 47 H 6.787795 4.714123 3.502572 2.171484 1.092275 48 H 5.787795 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338653 6.787229 27 C 4.890996 7.260242 6.598826 10.626965 7.436416 28 C 6.141498 8.544422 7.948743 11.976804 8.818223 29 C 6.575617 8.973486 8.566963 12.993199 9.585393 30 C 5.852705 8.172982 7.947436 12.766198 9.097030 31 C 4.503403 6.807088 6.584410 11.502315 7.754232 32 H 6.765161 7.987391 7.079921 8.921728 7.171891 33 H 5.695446 7.607664 7.195569 11.282186 8.062646 34 H 2.528593 4.285028 3.268249 7.144374 3.860612 35 H 2.120205 4.255056 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354896 9.899630 7.007733 42 H 7.641418 10.040513 9.645604 14.019815 10.659512 43 H 6.483964 8.708276 8.626725 13.635183 9.850063 44 H 3.354172 5.081540 4.947953 9.821601 6.066615 45 H 2.562936 3.917214 3.497400 8.054368 4.422379 46 H 2.755917 4.794820 4.180325 8.563305 5.076339 47 H 2.696833 4.495064 4.398510 9.429359 5.584012 48 H 3.437351 5.711756 5.402548 10.237543 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095300 9.064665 7.974348 6.757401 27 C 8.753689 9.675558 9.449543 8.246406 7.150937 28 C 10.135474 11.061961 10.819597 9.598907 8.523077 29 C 10.860854 11.886313 11.773405 10.611637 9.455961 30 C 10.304106 11.426250 11.474096 10.408336 9.168034 31 C 8.939534 10.082262 10.184397 9.166572 7.897619 32 H 7.961453 8.409803 8.122340 7.342232 6.833012 33 H 9.074353 10.042604 10.102578 9.204868 8.143742 34 H 5.179016 6.061207 5.892631 4.777452 3.602352 35 H 6.795758 8.068049 8.396394 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346639 9.153974 8.794083 7.535906 6.541446 42 H 11.940593 12.956670 12.818195 11.637405 10.501595 43 H 11.006192 12.180329 12.314506 11.298485 10.026347 44 H 7.009816 8.170430 8.493603 7.737347 6.503346 45 H 5.354459 6.448476 6.740289 6.029083 4.845198 46 H 6.433718 7.419209 7.289190 6.132013 4.900377 47 H 6.785124 7.937605 8.078433 7.110127 5.798170 48 H 7.830428 8.931635 8.923145 7.811609 6.529218 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559465 5.489737 6.288537 7.070898 7.125316 33 H 3.023670 3.474706 3.842813 3.850815 3.438839 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288559 8.333955 9.611409 10.006651 9.159542 37 H 8.325742 9.173671 10.536561 11.145118 10.464835 38 H 10.067709 10.692652 12.078849 12.871385 12.364744 39 H 8.216009 8.306836 9.612537 10.720266 10.656633 40 H 5.950255 6.228675 7.581886 8.567266 8.372368 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894571 4.944685 4.015152 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350500 3.703015 4.814123 5.530154 5.300861 47 H 4.011208 4.738131 5.668116 6.001976 5.446018 48 H 2.670070 3.182463 3.949123 4.294569 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418164 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862877 4.853632 0.000000 35 H 2.791646 7.124065 4.752221 3.541857 0.000000 36 H 7.798272 8.806766 8.537943 5.323974 5.198300 37 H 9.082759 8.425476 9.243008 5.706003 6.799970 38 H 11.007773 9.174124 10.884087 7.083640 8.937509 39 H 9.486299 7.381372 9.486305 5.055303 8.092461 40 H 7.157366 6.448722 7.553587 2.814695 5.629188 41 H 3.371398 5.128046 4.042750 3.179069 4.515195 42 H 3.388392 7.834768 4.611951 6.934998 6.025917 43 H 2.133653 7.924435 3.976086 6.558098 4.528855 44 H 2.785121 5.162858 2.717453 3.615224 2.595566 45 H 4.093634 4.587894 3.808336 2.507213 3.089908 46 H 4.294054 7.284422 6.152544 2.665245 3.062199 47 H 4.448208 8.523814 6.767988 3.942090 2.518464 48 H 3.120802 7.771672 5.644167 3.757211 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879630 10.194095 7.491481 5.571808 42 H 11.069002 12.228260 13.945840 11.707576 9.593793 43 H 9.642456 11.080591 13.085188 11.601534 9.275517 44 H 5.970060 7.005060 8.972226 8.267507 6.075631 45 H 4.825234 5.458156 7.269075 6.604363 4.537465 46 H 5.807187 6.869181 8.447685 6.360232 4.012925 47 H 5.387686 6.975025 8.873096 7.526450 5.129207 48 H 6.709981 8.108905 9.924243 8.078605 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941253 4.488306 0.000000 45 H 4.550865 7.162899 6.057593 1.779488 0.000000 46 H 3.532092 6.495021 6.137266 4.755938 4.368286 47 H 4.903766 6.924684 6.030560 4.929586 4.843698 48 H 3.521082 5.198986 4.637150 4.447561 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242472407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000014 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2412 2070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000004354 -0.000002143 2 9 -0.000001195 -0.000001890 -0.000000573 3 9 0.000001971 0.000004345 0.000001515 4 8 0.000000773 0.000001262 0.000000301 5 7 -0.000003015 0.000001287 0.000001348 6 7 -0.000002923 0.000001733 0.000001896 7 7 -0.000004259 0.000003215 0.000002916 8 7 0.000000817 -0.000001279 -0.000000858 9 7 0.000001276 0.000001633 0.000000454 10 6 -0.000003743 0.000003450 0.000002621 11 6 -0.000003478 0.000001832 0.000001962 12 6 -0.000002032 -0.000000394 0.000000446 13 6 -0.000000104 -0.000000026 0.000000067 14 6 0.000000985 -0.000001511 -0.000001024 15 6 0.000002832 -0.000001199 -0.000001460 16 6 0.000000482 -0.000002238 -0.000001356 17 6 0.000000003 -0.000003989 -0.000001934 18 6 0.000000442 -0.000002275 -0.000001155 19 6 0.000001136 0.000000948 0.000000132 20 6 0.000000577 -0.000001420 -0.000000860 21 6 -0.000000155 -0.000002225 -0.000001055 22 6 -0.000000043 -0.000001416 -0.000000684 23 6 0.000000943 0.000000165 -0.000000186 24 6 0.000001688 0.000000981 -0.000000112 25 6 0.000001533 0.000000163 -0.000000390 26 6 0.000000262 0.000000665 0.000000218 27 6 0.000001037 0.000002221 0.000000782 28 6 0.000001120 0.000002840 0.000001022 29 6 0.000000580 0.000001824 0.000000717 30 6 -0.000000220 0.000000231 0.000000213 31 6 -0.000000419 -0.000000298 -0.000000081 32 1 -0.000004125 0.000004229 0.000003324 33 1 -0.000003515 0.000001339 0.000001806 34 1 0.000000690 0.000000867 0.000000237 35 1 0.000000344 -0.000002530 -0.000001319 36 1 -0.000000242 -0.000004926 -0.000002329 37 1 -0.000000874 -0.000003464 -0.000001413 38 1 -0.000000556 -0.000002061 -0.000000814 39 1 0.000002415 0.000002204 0.000000353 40 1 0.000002100 0.000000786 -0.000000258 41 1 0.000001501 0.000003033 0.000001034 42 1 0.000000705 0.000002331 0.000000936 43 1 -0.000000760 -0.000000580 -0.000000046 44 1 -0.000002628 -0.000001314 0.000000184 45 1 -0.000002238 -0.000000844 0.000000291 46 1 0.000003516 -0.000000231 -0.000001156 47 1 0.000003565 -0.000002302 -0.000002212 48 1 0.000003149 -0.000000819 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000053 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 58 DE= -3.82D-11 DEPred=-2.72D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00122 0.00291 0.00388 0.00408 0.00692 Eigenvalues --- 0.00985 0.01027 0.01283 0.01413 0.01640 Eigenvalues --- 0.01667 0.01816 0.01904 0.02099 0.02103 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02202 Eigenvalues --- 0.02209 0.02221 0.02226 0.02228 0.02236 Eigenvalues --- 0.02255 0.02261 0.02281 0.02296 0.02436 Eigenvalues --- 0.02484 0.02636 0.02862 0.03594 0.04591 Eigenvalues --- 0.04940 0.05052 0.05348 0.05478 0.05566 Eigenvalues --- 0.05679 0.05969 0.06508 0.07024 0.07182 Eigenvalues --- 0.07800 0.08217 0.08671 0.09464 0.12631 Eigenvalues --- 0.15114 0.15325 0.15883 0.15966 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16022 0.16035 0.16143 0.16818 0.17449 Eigenvalues --- 0.18938 0.19680 0.21873 0.21933 0.22034 Eigenvalues --- 0.22701 0.22993 0.23408 0.23704 0.24225 Eigenvalues --- 0.24626 0.24836 0.24916 0.24971 0.24998 Eigenvalues --- 0.25248 0.25709 0.26017 0.26772 0.27978 Eigenvalues --- 0.28748 0.29259 0.29627 0.30737 0.32212 Eigenvalues --- 0.33182 0.33557 0.34091 0.34554 0.34595 Eigenvalues --- 0.34670 0.34762 0.35033 0.35388 0.35489 Eigenvalues --- 0.35514 0.35544 0.35578 0.35582 0.35724 Eigenvalues --- 0.35817 0.35873 0.36162 0.36411 0.37263 Eigenvalues --- 0.39029 0.39513 0.40423 0.42531 0.42934 Eigenvalues --- 0.43064 0.43961 0.45812 0.45951 0.46653 Eigenvalues --- 0.46950 0.47217 0.47523 0.47770 0.48038 Eigenvalues --- 0.48788 0.49082 0.50470 0.50764 0.52770 Eigenvalues --- 0.53195 0.53841 0.54462 0.57205 0.59876 Eigenvalues --- 0.65085 0.67615 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.29784883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22483644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 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1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 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2.09359 A59 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 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0.00000 0.00000 -3.13893 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D87 -3.11416 0.00000 0.00000 0.00000 0.00000 -3.11416 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D90 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D91 0.00863 -0.00000 0.00000 -0.00000 -0.00000 0.00863 D92 -3.12941 0.00000 0.00000 0.00000 0.00000 -3.12941 D93 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00562 0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D97 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D98 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00384 -0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10694 -0.00000 0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.131488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964141 7.929859 6.648852 2 9 0 -2.037561 10.789959 2.893243 3 9 0 2.327119 9.578270 -0.075655 4 8 0 1.106913 8.410578 4.411558 5 7 0 1.141282 11.148647 5.065999 6 7 0 2.166227 10.869272 5.895500 7 7 0 2.746658 12.497940 4.439407 8 7 0 -0.478322 7.356349 6.487917 9 7 0 3.707290 4.247121 12.059668 10 6 0 3.101899 11.703051 5.483596 11 6 0 1.508039 12.114889 4.202013 12 6 0 -0.086997 10.386172 5.128837 13 6 0 -0.047951 9.169269 4.169089 14 6 0 -1.328001 8.296899 4.356259 15 6 0 -1.292907 7.067533 3.438552 16 6 0 -1.457418 7.850989 5.789329 17 6 0 -2.195871 7.247589 8.025621 18 6 0 -0.874426 7.014049 7.765962 19 6 0 2.936646 4.718758 11.336213 20 6 0 0.109125 6.433438 8.698338 21 6 0 -0.140629 6.390718 10.075606 22 6 0 0.781058 5.827113 10.943561 23 6 0 1.976464 5.303361 10.438327 24 6 0 2.241987 5.350275 9.066022 25 6 0 1.311271 5.912931 8.205229 26 6 0 0.046130 9.669478 2.732559 27 6 0 1.161501 9.374751 1.949895 28 6 0 1.245185 9.874596 0.659128 29 6 0 0.256633 10.669374 0.100964 30 6 0 -0.860704 10.970387 0.873288 31 6 0 -0.943752 10.468674 2.161034 32 1 0 4.072754 11.744195 5.955804 33 1 0 0.845912 12.498903 3.437799 34 1 0 1.017188 8.018930 5.297458 35 1 0 -2.197841 8.911711 4.109475 36 1 0 -2.752787 7.038122 8.926530 37 1 0 -1.053564 6.817858 10.477040 38 1 0 0.587976 5.796999 12.009901 39 1 0 3.171715 4.944741 8.683201 40 1 0 1.506397 5.947881 7.139680 41 1 0 1.959966 8.766570 2.354895 42 1 0 0.366796 11.039907 -0.910994 43 1 0 -1.666932 11.587421 0.494332 44 1 0 -0.928720 11.038036 4.887299 45 1 0 -0.183373 10.043570 6.160905 46 1 0 -0.398696 6.477204 3.647620 47 1 0 -2.175116 6.444825 3.602892 48 1 0 -1.273780 7.373847 2.390212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810751 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670123 4.225452 4.794528 0.000000 5 N 5.451653 3.867113 5.505352 2.815404 0.000000 6 N 5.960567 5.166398 6.111241 3.060948 1.347826 7 N 7.639518 5.310045 5.393169 4.404097 2.188708 8 N 2.556190 5.209855 7.475822 2.817025 4.361937 9 N 9.345987 12.642602 13.326368 9.087899 10.155140 10 C 7.238207 5.827324 6.001687 3.996200 2.079849 11 C 6.595596 4.004947 5.040216 3.731854 1.347073 12 C 4.076993 2.994265 5.793738 2.417205 1.447061 13 C 4.023621 2.865827 4.881198 1.402895 2.477228 14 C 2.840362 2.976448 5.885888 2.438193 3.838431 15 C 3.720572 3.835143 5.635427 2.917130 5.022883 16 C 1.736437 4.166705 7.190568 2.964319 4.260399 17 C 1.717912 6.238169 9.566618 5.032134 5.925724 18 C 2.540383 6.273258 8.849637 4.138601 5.333646 19 C 8.191569 11.527617 12.418418 8.057810 9.158733 20 C 3.985553 7.568795 9.580836 4.825053 6.040897 21 C 4.699342 8.633540 10.922379 6.141468 7.026902 22 C 6.073926 9.868236 11.742428 7.031894 7.936891 23 C 6.757824 10.155956 11.355247 6.836143 7.982907 24 C 6.292911 9.274044 10.072411 5.684882 7.129717 25 C 4.976892 7.950929 9.112612 4.546640 6.107077 26 C 5.236922 2.371300 3.619019 2.351410 2.971909 27 C 6.417853 3.623081 2.345834 2.644314 3.585697 28 C 7.574775 4.074995 1.341005 4.030286 4.588520 29 C 7.794431 3.615893 2.347044 4.940279 5.065953 30 C 6.857580 2.344731 3.605648 4.789937 4.649575 31 C 5.537875 1.354906 4.061305 3.675030 3.639856 32 H 8.034137 6.901144 6.642061 4.721643 3.120891 33 H 6.760439 3.395798 4.802960 4.210788 2.135760 34 H 4.205375 4.773923 5.746113 0.972757 3.140717 35 H 2.828371 2.243374 6.199587 3.356156 4.131411 36 H 2.455134 7.140615 10.644113 6.096383 6.853021 37 H 4.420619 8.617414 11.419644 6.632834 7.269969 38 H 6.775505 10.720846 12.782148 8.052012 8.784308 39 H 7.120269 9.737902 9.944873 5.875574 7.462926 40 H 4.914759 7.351026 8.118767 3.696906 5.610832 41 H 6.586728 4.512665 2.588674 2.254838 3.700624 42 H 8.827163 4.507285 2.583996 5.982533 6.027943 43 H 7.275893 2.555011 4.507107 5.755971 5.383189 44 H 4.111784 2.295066 6.112472 3.357628 2.080643 45 H 3.526831 3.830499 6.738973 2.718771 2.043214 46 H 4.207031 4.674914 5.559628 2.566786 5.119152 47 H 3.479332 4.404851 6.604567 3.910222 5.938444 48 H 4.615461 3.536414 4.889423 3.290646 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436803 6.405689 0.000000 9 N 9.177403 11.272409 7.630927 0.000000 10 C 1.319218 1.359549 5.720180 9.960026 0.000000 11 C 2.202878 1.318052 5.640451 11.334956 2.086253 12 C 2.428616 3.600623 3.343660 10.006047 3.468297 13 C 3.282237 4.354648 2.974703 10.029487 4.250827 14 C 4.603910 5.853077 2.480031 10.054718 5.700594 15 C 5.696966 6.841719 3.169478 10.357622 6.707053 16 C 4.717214 6.410203 1.300509 8.887025 5.976557 17 C 6.056559 8.053305 2.307886 7.753945 7.374239 18 C 5.254230 7.365546 1.381110 6.861773 6.557979 19 C 8.247650 10.397966 6.490367 1.157463 9.113769 20 C 5.635973 7.865956 2.466337 5.387514 6.860036 21 C 6.546168 8.797802 3.730683 4.830940 7.734431 22 C 7.268080 9.521951 4.876204 3.507834 8.350101 23 C 7.186978 9.399053 5.083943 2.596179 8.171413 24 C 6.365318 8.529325 4.251005 3.510837 7.343773 25 C 5.534538 7.720369 2.869714 4.834514 6.643729 26 C 3.992306 4.266894 4.441658 11.393024 4.587085 27 C 4.337149 4.297058 5.230355 11.618139 4.655445 28 C 5.409001 4.840131 6.579272 12.950010 5.483259 29 C 6.104355 5.325971 7.232528 14.005819 6.175496 30 C 5.864737 5.297517 6.688165 13.827652 6.123231 31 C 4.876339 4.788323 5.350244 12.582642 5.378699 32 H 2.098564 2.150842 6.344180 9.674546 1.080385 33 H 3.230979 2.148501 6.123943 12.272572 3.147720 34 H 3.130877 4.877381 2.023056 8.196991 4.237147 35 H 5.105587 6.117023 3.321578 10.946896 6.145489 36 H 6.932644 8.954764 3.349821 7.703170 8.239704 37 H 6.911694 9.119103 4.066200 5.637298 8.128190 38 H 8.099674 10.338031 5.836169 3.483492 9.153902 39 H 6.624375 8.674173 4.894680 3.489132 7.477774 40 H 5.118931 7.192566 2.519462 5.651795 6.197599 41 H 4.123079 4.345940 5.001584 10.847174 4.440237 42 H 7.042402 6.034600 8.308231 15.017953 6.986510 43 H 6.661941 5.989360 7.432215 14.714593 6.902743 44 H 3.259393 3.979992 4.039759 10.911094 4.128402 45 H 2.504565 4.191965 2.723066 9.139556 3.742411 46 H 5.560760 6.838819 2.974310 9.622626 6.552439 47 H 6.609012 7.846262 3.468912 10.533264 7.683286 48 H 6.028158 6.827844 4.174236 11.317502 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331496 1.550320 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822712 3.914671 2.549686 1.534522 0.000000 16 C 5.430871 2.956596 2.519849 1.506411 2.483348 17 C 7.213150 4.763340 4.814484 3.913881 4.678564 18 C 6.663065 4.352664 4.273819 3.671172 4.347926 19 C 10.374993 8.932722 8.948884 8.928049 9.261690 20 C 7.379213 5.329532 5.293726 4.938772 5.480248 21 C 8.365604 6.359013 6.528084 6.144453 6.770252 22 C 9.247330 7.439729 7.599391 7.344421 7.884487 23 C 9.247051 7.634365 7.638511 7.541373 7.924516 24 C 8.364046 6.803371 6.618798 6.603732 6.863882 25 C 7.384358 5.606178 5.361124 5.240575 5.553023 26 C 3.205700 2.504700 1.524034 2.531523 3.010243 27 C 3.563774 3.561937 2.535709 3.626289 3.682862 28 C 4.200006 4.691985 3.806510 4.772755 4.695393 29 C 4.524835 5.047553 4.346576 5.123206 5.149158 30 C 4.242787 4.364588 3.842772 4.415540 4.690378 31 C 3.589833 3.090096 2.554056 3.111795 3.649893 32 H 3.129050 4.453272 5.177142 6.603828 7.549705 33 H 1.081621 2.862440 3.524236 4.819368 5.837322 34 H 4.268233 2.617536 1.931584 2.542250 3.114038 35 H 4.899230 2.769259 2.166084 1.093398 2.161027 36 H 8.139365 5.721744 5.872919 4.949941 5.678910 37 H 8.602111 6.501569 6.806661 6.302923 7.046981 38 H 10.085899 8.298502 8.558910 8.276394 8.866792 39 H 8.617418 7.270618 6.970659 7.085678 7.207319 40 H 6.830951 5.126483 4.649490 4.615098 4.773686 41 H 3.850627 3.808927 2.735909 3.877729 3.826516 42 H 5.347978 6.092032 5.429415 6.175790 6.119879 43 H 4.909741 5.041609 4.687472 5.084967 5.407190 44 H 2.750823 1.091679 2.187205 2.820507 4.242215 45 H 3.314890 1.091709 2.179466 2.760032 4.183189 46 H 5.977164 4.191800 2.764448 2.162653 1.091702 47 H 6.787798 4.714124 3.502572 2.171484 1.092275 48 H 5.787800 4.240592 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538582 4.937289 3.764351 2.456650 2.420234 25 C 4.154309 3.756810 2.486502 3.724373 1.399728 26 C 3.861528 6.237677 5.764882 10.338644 6.787226 27 C 4.890996 7.260249 6.598829 10.626964 7.436417 28 C 6.141499 8.544428 7.948746 11.976804 8.818225 29 C 6.575619 8.973493 8.566964 12.993195 9.585392 30 C 5.852707 8.172990 7.947437 12.766187 9.097026 31 C 4.503405 6.807097 6.584410 11.502301 7.754226 32 H 6.765173 7.987444 7.079939 8.921676 7.171889 33 H 5.695449 7.607684 7.195567 11.282144 8.062630 34 H 2.528600 4.285043 3.268256 7.144369 3.860615 35 H 2.120205 4.255056 4.326944 9.806607 5.702771 36 H 3.490095 1.079662 2.208108 6.599671 2.933983 37 H 4.817167 2.738429 2.724065 4.589790 2.159493 38 H 6.862800 5.072327 4.650898 2.670714 3.405995 39 H 6.184630 5.877627 4.636229 2.672975 3.405275 40 H 3.772197 4.022552 2.682771 4.600787 2.148847 41 H 4.930735 7.192734 6.354900 9.899634 7.007738 42 H 7.641419 10.040519 9.645606 14.019811 10.659512 43 H 6.483966 8.708285 8.626725 13.635169 9.850057 44 H 3.354169 5.081557 4.947940 9.821548 6.066585 45 H 2.562942 3.917247 3.497393 8.054313 4.422350 46 H 2.755920 4.794812 4.180342 8.563357 5.076371 47 H 2.696830 4.495040 4.398517 9.429404 5.584035 48 H 3.437351 5.711744 5.402557 10.237583 6.526044 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043972 9.095298 9.064658 7.974337 6.757391 27 C 8.753695 9.675563 9.449543 8.246401 7.150932 28 C 10.135479 11.061967 10.819598 9.598905 8.523074 29 C 10.860856 11.886313 11.773402 10.611631 9.455957 30 C 10.304103 11.426244 11.474087 10.408326 9.168026 31 C 8.939529 10.082254 10.184385 9.166559 7.897608 32 H 7.961474 8.409807 8.122302 7.342164 6.832960 33 H 9.074341 10.042583 10.102543 9.204826 8.143708 34 H 5.179026 6.061213 5.892627 4.777439 3.602339 35 H 6.795752 8.068043 8.396391 7.547401 6.171041 36 H 2.926240 4.245352 5.259348 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874302 3.393735 2.146863 1.083831 41 H 8.346649 9.153984 8.794087 7.535903 6.541443 42 H 11.940595 12.956670 12.818193 11.637401 10.501592 43 H 11.006186 12.180320 12.314494 11.298474 10.026338 44 H 7.009791 8.170396 8.493556 7.737295 6.503300 45 H 5.354441 6.448445 6.740239 6.029021 4.845142 46 H 6.433745 7.419245 7.289238 6.132068 4.900427 47 H 6.785137 7.937629 8.078473 7.110178 5.798216 48 H 7.830444 8.931659 8.923181 7.811652 6.529256 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559448 5.489715 6.288507 7.070867 7.125289 33 H 3.023684 3.474735 3.842840 3.850830 3.438839 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018165 4.061895 36 H 7.288570 8.333963 9.611416 10.006659 9.159553 37 H 8.325746 9.173681 10.536570 11.145122 10.464834 38 H 10.067709 10.692659 12.078856 12.871387 12.364739 39 H 8.215994 8.306826 9.612530 10.720258 10.656620 40 H 5.950242 6.228665 7.581879 8.567260 8.372360 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970376 4.894578 4.944692 4.015157 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350495 3.703008 4.814115 5.530146 5.300856 47 H 4.011209 4.738131 5.668116 6.001976 5.446020 48 H 2.670072 3.182466 3.949124 4.294568 3.925149 31 32 33 34 35 31 C 0.000000 32 H 6.418144 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862869 4.853641 0.000000 35 H 2.791647 7.124061 4.752213 3.541861 0.000000 36 H 7.798284 8.806835 8.537971 5.323989 5.198300 37 H 9.082757 8.425527 9.243009 5.706019 6.799962 38 H 11.007766 9.174143 10.884070 7.083649 8.937502 39 H 9.486284 7.381270 9.486252 5.055282 8.092463 40 H 7.157355 6.448644 7.553547 2.814668 5.629193 41 H 3.371398 5.128027 4.042784 3.179068 4.515194 42 H 3.388391 7.834734 4.611965 6.934997 6.025918 43 H 2.133653 7.924408 3.976076 6.558098 4.528857 44 H 2.785125 5.162858 2.717444 3.615216 2.595560 45 H 4.093636 4.587898 3.808333 2.507200 3.089911 46 H 4.294050 7.284420 6.152555 2.665261 3.062199 47 H 4.448210 8.523813 6.767993 3.942102 2.518466 48 H 3.120800 7.771667 5.644177 3.757226 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958358 2.482344 0.000000 41 H 8.269460 8.879645 10.194109 7.491474 5.571796 42 H 11.069009 12.228264 13.945842 11.707570 9.593788 43 H 9.642467 11.080587 13.085179 11.601520 9.275510 44 H 5.970085 7.005048 8.972195 8.267447 6.075582 45 H 4.825276 5.458157 7.269051 6.604290 4.537400 46 H 5.807174 6.869197 8.447718 6.360295 4.012984 47 H 5.387655 6.975023 8.873114 7.526513 5.129265 48 H 6.709965 8.108909 9.924263 8.078657 5.685087 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462862 5.941260 4.488311 0.000000 45 H 4.550862 7.162899 6.057596 1.779487 0.000000 46 H 3.532085 6.495013 6.137261 4.755935 4.368287 47 H 4.903765 6.924685 6.030563 4.929583 4.843700 48 H 3.521085 5.198985 4.637147 4.447560 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723255 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243608505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000044 -0.000017 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3259 2997. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000004373 -0.000002121 2 9 -0.000001227 -0.000001867 -0.000000531 3 9 0.000001946 0.000004387 0.000001502 4 8 0.000000668 0.000001132 0.000000536 5 7 -0.000003126 0.000001097 0.000001409 6 7 -0.000002792 0.000002120 0.000001665 7 7 -0.000003969 0.000002890 0.000002769 8 7 0.000000666 -0.000001451 -0.000001009 9 7 0.000001072 0.000001716 0.000000234 10 6 -0.000003715 0.000003443 0.000003075 11 6 -0.000003771 0.000001875 0.000002190 12 6 -0.000001951 -0.000000641 0.000000353 13 6 -0.000000095 0.000000403 0.000000029 14 6 0.000001146 -0.000001742 -0.000000983 15 6 0.000003016 -0.000001144 -0.000001358 16 6 0.000000537 -0.000002225 -0.000001187 17 6 -0.000000013 -0.000003829 -0.000001818 18 6 0.000000467 -0.000002277 -0.000001321 19 6 0.000001407 0.000000819 0.000000426 20 6 0.000000699 -0.000001463 -0.000000839 21 6 -0.000000054 -0.000002275 -0.000001191 22 6 0.000000115 -0.000001458 -0.000000876 23 6 0.000000794 0.000000228 -0.000000273 24 6 0.000001522 0.000001041 0.000000014 25 6 0.000001434 0.000000195 -0.000000283 26 6 0.000000195 0.000000567 0.000000204 27 6 0.000001120 0.000002188 0.000000734 28 6 0.000001031 0.000002784 0.000001161 29 6 0.000000697 0.000001885 0.000000605 30 6 -0.000000217 0.000000190 0.000000212 31 6 -0.000000435 -0.000000378 0.000000010 32 1 -0.000004075 0.000004304 0.000003316 33 1 -0.000003564 0.000001367 0.000001612 34 1 0.000000687 0.000000954 0.000000141 35 1 0.000000248 -0.000002486 -0.000001386 36 1 -0.000000233 -0.000004920 -0.000002318 37 1 -0.000000924 -0.000003420 -0.000001400 38 1 -0.000000530 -0.000002066 -0.000000830 39 1 0.000002382 0.000002191 0.000000382 40 1 0.000002066 0.000000793 -0.000000270 41 1 0.000001490 0.000003115 0.000001017 42 1 0.000000687 0.000002315 0.000000954 43 1 -0.000000797 -0.000000591 -0.000000071 44 1 -0.000002692 -0.000001240 0.000000034 45 1 -0.000002179 -0.000000802 0.000000279 46 1 0.000003409 -0.000000170 -0.000001204 47 1 0.000003471 -0.000002362 -0.000002204 48 1 0.000003189 -0.000000817 -0.000001389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000072 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 59 DE= 5.78D-11 DEPred=-2.13D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00273 0.00304 0.00419 0.00690 Eigenvalues --- 0.01001 0.01030 0.01283 0.01412 0.01641 Eigenvalues --- 0.01659 0.01817 0.01904 0.02099 0.02104 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02202 Eigenvalues --- 0.02209 0.02222 0.02225 0.02227 0.02236 Eigenvalues --- 0.02258 0.02263 0.02281 0.02297 0.02436 Eigenvalues --- 0.02485 0.02630 0.02844 0.03588 0.04595 Eigenvalues --- 0.04946 0.05111 0.05342 0.05507 0.05569 Eigenvalues --- 0.05680 0.05969 0.06506 0.06985 0.07303 Eigenvalues --- 0.07783 0.08222 0.08663 0.09507 0.12681 Eigenvalues --- 0.15073 0.15386 0.15884 0.15966 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16023 0.16038 0.16132 0.16796 0.17497 Eigenvalues --- 0.18945 0.19655 0.21923 0.21958 0.22031 Eigenvalues --- 0.22767 0.22988 0.23424 0.23705 0.24209 Eigenvalues --- 0.24612 0.24837 0.24911 0.24964 0.24996 Eigenvalues --- 0.25240 0.25795 0.26016 0.26825 0.27931 Eigenvalues --- 0.28752 0.29234 0.29628 0.30754 0.32121 Eigenvalues --- 0.33108 0.33535 0.34118 0.34569 0.34591 Eigenvalues --- 0.34665 0.34760 0.35031 0.35386 0.35489 Eigenvalues --- 0.35515 0.35549 0.35572 0.35586 0.35719 Eigenvalues --- 0.35793 0.35879 0.36142 0.36389 0.37243 Eigenvalues --- 0.38972 0.39597 0.40439 0.42524 0.42960 Eigenvalues --- 0.43095 0.43918 0.45813 0.45967 0.46656 Eigenvalues --- 0.46943 0.47290 0.47510 0.47759 0.48028 Eigenvalues --- 0.48794 0.49023 0.50561 0.50773 0.52619 Eigenvalues --- 0.53298 0.53854 0.54467 0.56979 0.59952 Eigenvalues --- 0.65175 0.67482 1.30327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.82748037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54717256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00001 0.00001 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10958 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16885 -0.00000 0.00000 0.00002 0.00002 1.16887 D6 -0.95557 -0.00000 0.00000 0.00002 0.00002 -0.95555 D7 -3.05166 0.00000 0.00000 0.00002 0.00002 -3.05164 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D11 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D12 -3.07273 0.00000 0.00000 -0.00000 -0.00000 -3.07273 D13 0.07424 -0.00000 0.00000 -0.00000 -0.00000 0.07424 D14 -1.58702 -0.00000 0.00000 -0.00001 -0.00001 -1.58703 D15 2.55856 -0.00000 0.00000 -0.00001 -0.00001 2.55855 D16 0.50387 0.00000 0.00000 -0.00001 -0.00001 0.50386 D17 1.46811 -0.00000 0.00000 -0.00000 -0.00000 1.46810 D18 -0.66950 -0.00000 0.00000 -0.00000 -0.00000 -0.66951 D19 -2.72419 0.00000 0.00000 -0.00000 -0.00000 -2.72420 D20 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 0.00000 -0.00000 -0.00000 0.00720 D25 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D26 -0.00576 -0.00000 0.00000 0.00000 0.00000 -0.00576 D27 -3.12773 0.00000 0.00000 -0.00001 -0.00001 -3.12774 D28 0.01187 -0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13904 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.537444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964111 7.929946 6.648882 2 9 0 -2.037573 10.789930 2.893221 3 9 0 2.327139 9.578277 -0.075644 4 8 0 1.106924 8.410606 4.411575 5 7 0 1.141254 11.148678 5.065994 6 7 0 2.166193 10.869327 5.895511 7 7 0 2.746621 12.497983 4.439405 8 7 0 -0.478318 7.356335 6.487915 9 7 0 3.707265 4.247021 12.059637 10 6 0 3.101859 11.703113 5.483609 11 6 0 1.508010 12.114915 4.202001 12 6 0 -0.087017 10.386189 5.128828 13 6 0 -0.047948 9.169279 4.169091 14 6 0 -1.327988 8.296892 4.356260 15 6 0 -1.292866 7.067515 3.438571 16 6 0 -1.457407 7.851002 5.789336 17 6 0 -2.195846 7.247670 8.025650 18 6 0 -0.874415 7.014073 7.765972 19 6 0 2.936627 4.718679 11.336189 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140605 6.390739 10.075612 22 6 0 0.781074 5.827110 10.943559 23 6 0 1.976454 5.303309 10.438313 24 6 0 2.241957 5.350199 9.066003 25 6 0 1.311248 5.912880 8.205218 26 6 0 0.046134 9.669476 2.732557 27 6 0 1.161514 9.374758 1.949901 28 6 0 1.245197 9.874593 0.659131 29 6 0 0.256637 10.669352 0.100955 30 6 0 -0.860708 10.970356 0.873270 31 6 0 -0.943756 10.468653 2.161020 32 1 0 4.072707 11.744276 5.955828 33 1 0 0.845888 12.498909 3.437772 34 1 0 1.017193 8.018949 5.297470 35 1 0 -2.197835 8.911688 4.109460 36 1 0 -2.752755 7.038239 8.926572 37 1 0 -1.053519 6.817916 10.477056 38 1 0 0.588008 5.797014 12.009902 39 1 0 3.171664 4.944627 8.683172 40 1 0 1.506358 5.947811 7.139666 41 1 0 1.959986 8.766593 2.354911 42 1 0 0.366800 11.039877 -0.911006 43 1 0 -1.666943 11.587375 0.494305 44 1 0 -0.928745 11.038041 4.887278 45 1 0 -0.183396 10.043595 6.160898 46 1 0 -0.398652 6.477197 3.647661 47 1 0 -2.175071 6.444799 3.602906 48 1 0 -1.273725 7.373815 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810715 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670108 4.225452 4.794530 0.000000 5 N 5.451587 3.867116 5.505355 2.815402 0.000000 6 N 5.960499 5.166401 6.111253 3.060952 1.347826 7 N 7.639452 5.310051 5.393173 4.404093 2.188708 8 N 2.556190 5.209863 7.475823 2.817032 4.361965 9 N 9.345987 12.642627 13.326368 9.087908 10.155212 10 C 7.238139 5.827330 6.001701 3.996202 2.079849 11 C 6.595533 4.004953 5.040214 3.731849 1.347073 12 C 4.076932 2.994264 5.793738 2.417204 1.447061 13 C 4.023596 2.865826 4.881198 1.402894 2.477228 14 C 2.840363 2.976447 5.885888 2.438193 3.838432 15 C 3.720611 3.835149 5.635430 2.917126 5.022882 16 C 1.736436 4.166698 7.190567 2.964317 4.260392 17 C 1.717912 6.238148 9.566613 5.032122 5.925679 18 C 2.540383 6.273256 8.849635 4.138597 5.333645 19 C 8.191569 11.527640 12.418418 8.057817 9.158799 20 C 3.985553 7.568803 9.580834 4.825054 6.040921 21 C 4.699343 8.633546 10.922370 6.141458 7.026907 22 C 6.073927 9.868247 11.742420 7.031888 7.936913 23 C 6.757824 10.155975 11.355246 6.836150 7.982963 24 C 6.292910 9.274066 10.072419 5.684901 7.129796 25 C 4.976890 7.950946 9.112620 4.546660 6.107144 26 C 5.236902 2.371300 3.619019 2.351410 2.971911 27 C 6.417841 3.623081 2.345834 2.644316 3.585699 28 C 7.574764 4.074995 1.341005 4.030287 4.588523 29 C 7.794416 3.615893 2.347043 4.940280 5.065957 30 C 6.857558 2.344731 3.605647 4.789937 4.649579 31 C 5.537850 1.354906 4.061304 3.675030 3.639860 32 H 8.034069 6.901150 6.642080 4.721647 3.120891 33 H 6.760381 3.395805 4.802947 4.210779 2.135760 34 H 4.205356 4.773923 5.746113 0.972757 3.140729 35 H 2.828367 2.243372 6.199583 3.356156 4.131416 36 H 2.455134 7.140588 10.644107 6.096369 6.852962 37 H 4.420621 8.617414 11.419629 6.632815 7.269946 38 H 6.775506 10.720856 12.782134 8.052001 8.784318 39 H 7.120267 9.737929 9.944888 5.875603 7.463029 40 H 4.914756 7.351045 8.118785 3.696943 5.610921 41 H 6.586721 4.512665 2.588674 2.254840 3.700625 42 H 8.827149 4.507285 2.583996 5.982534 6.027947 43 H 7.275868 2.555011 4.507107 5.755971 5.383194 44 H 4.111717 2.295065 6.112470 3.357627 2.080643 45 H 3.526758 3.830497 6.738974 2.718771 2.043214 46 H 4.207064 4.674923 5.559643 2.566786 5.119152 47 H 3.479399 4.404852 6.604567 3.910221 5.938444 48 H 4.615499 3.536426 4.889417 3.290634 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436833 6.405714 0.000000 9 N 9.177488 11.272496 7.630926 0.000000 10 C 1.319218 1.359549 5.720208 9.960119 0.000000 11 C 2.202878 1.318052 5.640477 11.335031 2.086254 12 C 2.428616 3.600623 3.343688 10.006102 3.468297 13 C 3.282241 4.354647 2.974715 10.029505 4.250830 14 C 4.603912 5.853078 2.480027 10.054712 5.700596 15 C 5.696966 6.841719 3.169449 10.357572 6.707053 16 C 4.717206 6.410196 1.300509 8.887024 5.976549 17 C 6.056506 8.053256 2.307886 7.753946 7.374187 18 C 5.254227 7.365543 1.381110 6.861773 6.557975 19 C 8.247728 10.398044 6.490366 1.157463 9.113853 20 C 5.635999 7.865979 2.466337 5.387514 6.860060 21 C 6.546167 8.797803 3.730683 4.830941 7.734428 22 C 7.268101 9.521972 4.876204 3.507835 8.350121 23 C 7.187044 9.399116 5.083942 2.596179 8.171482 24 C 6.365417 8.529415 4.251002 3.510837 7.343875 25 C 5.534622 7.720443 2.869711 4.834514 6.643813 26 C 3.992314 4.266898 4.441664 11.393038 4.587093 27 C 4.337159 4.297061 5.230358 11.618145 4.655456 28 C 5.409012 4.840137 6.579274 12.950015 5.483272 29 C 6.104365 5.325980 7.232531 14.005830 6.175509 30 C 5.864746 5.297527 6.688169 13.827669 6.123242 31 C 4.876346 4.788330 5.350250 12.582660 5.378708 32 H 2.098565 2.150842 6.344208 9.674650 1.080385 33 H 3.230979 2.148501 6.123966 12.272640 3.147721 34 H 3.130895 4.877391 2.023059 8.197002 4.237163 35 H 5.105591 6.117028 3.321582 10.946901 6.145494 36 H 6.932576 8.954698 3.349821 7.703172 8.239633 37 H 6.911658 9.119071 4.066202 5.637298 8.128150 38 H 8.099679 10.338038 5.836169 3.483492 9.153904 39 H 6.624507 8.674296 4.894677 3.489131 7.477915 40 H 5.119044 7.192664 2.519456 5.651796 6.197713 41 H 4.123088 4.345939 5.001587 10.847176 4.440245 42 H 7.042413 6.034610 8.308233 15.017962 6.986525 43 H 6.661949 5.989372 7.432220 14.714613 6.902755 44 H 3.259392 3.979993 4.039787 10.911154 4.128402 45 H 2.504562 4.191964 2.723102 9.139619 3.742409 46 H 5.560761 6.838821 2.974269 9.622556 6.552441 47 H 6.609013 7.846262 3.468883 10.533206 7.683287 48 H 6.028155 6.827842 4.174210 11.317447 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549908 1.560319 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956589 2.519846 1.506410 2.483349 17 C 7.213107 4.763302 4.814468 3.913881 4.678582 18 C 6.663064 4.352665 4.273818 3.671169 4.347914 19 C 10.375061 8.932773 8.948901 8.928043 9.261643 20 C 7.379236 5.329554 5.293733 4.938768 5.480221 21 C 8.365609 6.359022 6.528083 6.144451 6.770233 22 C 9.247353 7.439751 7.599395 7.344418 7.884459 23 C 9.247107 7.634409 7.638525 7.541368 7.924472 24 C 8.364124 6.803431 6.618821 6.603725 6.863829 25 C 7.384423 5.606230 5.361145 5.240568 5.552974 26 C 3.205701 2.504700 1.524033 2.531523 3.010246 27 C 3.563772 3.561937 2.535709 3.626290 3.682864 28 C 4.200006 4.691985 3.806509 4.772755 4.695396 29 C 4.524839 5.047553 4.346576 5.123205 5.149162 30 C 4.242793 4.364587 3.842772 4.415539 4.690384 31 C 3.589838 3.090095 2.554055 3.111794 3.649898 32 H 3.129051 4.453272 5.177145 6.603831 7.549706 33 H 1.081621 2.862441 3.524231 4.819368 5.837321 34 H 4.268242 2.617546 1.931586 2.542243 3.114018 35 H 4.899236 2.769263 2.166085 1.093398 2.161027 36 H 8.139307 5.721695 5.872899 4.949941 5.678934 37 H 8.602089 6.501557 6.806652 6.302923 7.046975 38 H 10.085910 8.298516 8.558909 8.276392 8.866768 39 H 8.617521 7.270692 6.970690 7.085670 7.207255 40 H 6.831035 5.126550 4.649521 4.615089 4.773626 41 H 3.850621 3.808927 2.735909 3.877729 3.826517 42 H 5.347982 6.092032 5.429414 6.175789 6.119883 43 H 4.909750 5.041609 4.687471 5.084965 5.407196 44 H 2.750825 1.091679 2.187205 2.820509 4.242218 45 H 3.314890 1.091709 2.179466 2.760033 4.183186 46 H 5.977166 4.191801 2.764451 2.162653 1.091702 47 H 6.787798 4.714124 3.502572 2.171483 1.092275 48 H 5.787798 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399727 26 C 3.861526 6.237664 5.764880 10.338657 6.787230 27 C 4.890995 7.260240 6.598827 10.626970 7.436418 28 C 6.141498 8.544420 7.948743 11.976809 8.818225 29 C 6.575616 8.973482 8.566962 12.993204 9.585394 30 C 5.852702 8.172976 7.947434 12.766202 9.097030 31 C 4.503400 6.807081 6.584408 11.502318 7.754231 32 H 6.765166 7.987389 7.079933 8.921769 7.171914 33 H 5.695443 7.607646 7.195567 11.282206 8.062652 34 H 2.528594 4.285027 3.268250 7.144378 3.860615 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192728 6.354898 9.899636 7.007737 42 H 7.641416 10.040509 9.645603 14.019820 10.659513 43 H 6.483961 8.708269 8.626722 13.635186 9.850062 44 H 3.354163 5.081519 4.947944 9.821603 6.066611 45 H 2.562934 3.917199 3.497395 8.054372 4.422379 46 H 2.755916 4.794823 4.180320 8.563291 5.076329 47 H 2.696835 4.495075 4.398511 9.429349 5.584008 48 H 3.437352 5.711761 5.402545 10.237532 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095299 9.064668 7.974355 6.757407 27 C 8.753688 9.675558 9.449547 8.246414 7.150945 28 C 10.135473 11.061962 10.819601 9.598915 8.523084 29 C 10.860853 11.886312 11.773409 10.611644 9.455967 30 C 10.304103 11.426249 11.474099 10.408342 9.168038 31 C 8.939531 10.082260 10.184399 9.166577 7.897623 32 H 7.961468 8.409825 8.122376 7.342278 6.833051 33 H 9.074350 10.042607 10.102594 9.204893 8.143764 34 H 5.179016 6.061207 5.892635 4.777459 3.602360 35 H 6.795759 8.068050 8.396395 7.547402 6.171041 36 H 2.926240 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153975 8.794088 7.535915 6.541454 42 H 11.940591 12.956669 12.818199 11.637412 10.501601 43 H 11.006188 12.180327 12.314508 11.298490 10.026351 44 H 7.009807 8.170424 8.493604 7.737354 6.503351 45 H 5.354453 6.448472 6.740292 6.029091 4.845205 46 H 6.433710 7.419198 7.289176 6.131996 4.900361 47 H 6.785124 7.937602 8.078425 7.110114 5.798158 48 H 7.830424 8.931629 8.923135 7.811596 6.529207 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489728 6.288524 7.070884 7.125303 33 H 3.023678 3.474723 3.842829 3.850824 3.438840 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018160 4.061890 36 H 7.288553 8.333952 9.611406 10.006645 9.159534 37 H 8.325737 9.173667 10.536557 11.145113 10.464829 38 H 10.067707 10.692650 12.078848 12.871383 12.364741 39 H 8.216018 8.306847 9.612548 10.720276 10.656642 40 H 5.950265 6.228687 7.581897 8.567275 8.372376 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015155 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350506 3.703021 4.814130 5.530162 5.300870 47 H 4.011209 4.738130 5.668115 6.001975 5.446019 48 H 2.670071 3.182460 3.949121 4.294571 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862886 4.853645 0.000000 35 H 2.791644 7.124067 4.752218 3.541857 0.000000 36 H 7.798264 8.806761 8.537920 5.323973 5.198299 37 H 9.082752 8.425480 9.242994 5.706000 6.799972 38 H 11.007770 9.174141 10.884085 7.083639 8.937510 39 H 9.486307 7.381430 9.486340 5.055312 8.092461 40 H 7.157373 6.448769 7.553617 2.814708 5.629188 41 H 3.371398 5.128040 4.042770 3.179069 4.515193 42 H 3.388392 7.834752 4.611960 6.934998 6.025913 43 H 2.133653 7.924421 3.976081 6.558098 4.528852 44 H 2.785123 5.162857 2.717448 3.615224 2.595566 45 H 4.093636 4.587896 3.808334 2.507212 3.089915 46 H 4.294061 7.284423 6.152557 2.665237 3.062199 47 H 4.448210 8.523815 6.767992 3.942086 2.518463 48 H 3.120808 7.771666 5.644175 3.757202 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482345 0.000000 41 H 8.269453 8.879627 10.194095 7.491494 5.571821 42 H 11.068996 12.228255 13.945838 11.707587 9.593803 43 H 9.642446 11.080585 13.085185 11.601542 9.275524 44 H 5.970036 7.005044 8.972217 8.267519 6.075641 45 H 4.825217 5.458144 7.269069 6.604375 4.537477 46 H 5.807192 6.869176 8.447676 6.360213 4.012906 47 H 5.387700 6.975030 8.873095 7.526434 5.129190 48 H 6.709989 8.108904 9.924238 8.078589 5.685026 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941257 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532096 6.495030 6.137274 4.755938 4.368283 47 H 4.903765 6.924684 6.030562 4.929585 4.843700 48 H 3.521074 5.198988 4.637158 4.447564 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241869781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000055 0.000023 -0.000020 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2988 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3048 1656. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 -0.000004355 -0.000002115 2 9 -0.000001187 -0.000001881 -0.000000610 3 9 0.000002049 0.000004336 0.000001478 4 8 0.000000848 0.000001230 0.000000298 5 7 -0.000002935 0.000001305 0.000001432 6 7 -0.000002977 0.000001956 0.000001822 7 7 -0.000004043 0.000003221 0.000002924 8 7 0.000000811 -0.000001209 -0.000000810 9 7 0.000001278 0.000001660 0.000000438 10 6 -0.000003698 0.000003345 0.000002769 11 6 -0.000003788 0.000001587 0.000001933 12 6 -0.000001933 -0.000000383 0.000000416 13 6 -0.000000231 -0.000000055 0.000000017 14 6 0.000001018 -0.000001435 -0.000001042 15 6 0.000002751 -0.000001189 -0.000001437 16 6 0.000000596 -0.000002399 -0.000001314 17 6 -0.000000023 -0.000004038 -0.000001921 18 6 0.000000455 -0.000002233 -0.000001237 19 6 0.000001120 0.000000919 0.000000133 20 6 0.000000558 -0.000001415 -0.000000861 21 6 -0.000000176 -0.000002217 -0.000001023 22 6 -0.000000046 -0.000001421 -0.000000680 23 6 0.000000967 0.000000158 -0.000000205 24 6 0.000001715 0.000000972 -0.000000091 25 6 0.000001540 0.000000165 -0.000000420 26 6 0.000000281 0.000000680 0.000000205 27 6 0.000001053 0.000002203 0.000000827 28 6 0.000001049 0.000002842 0.000001061 29 6 0.000000607 0.000001837 0.000000669 30 6 -0.000000273 0.000000220 0.000000274 31 6 -0.000000442 -0.000000279 -0.000000105 32 1 -0.000004088 0.000004254 0.000003337 33 1 -0.000003543 0.000001387 0.000001725 34 1 0.000000658 0.000000880 0.000000240 35 1 0.000000370 -0.000002511 -0.000001319 36 1 -0.000000259 -0.000004916 -0.000002316 37 1 -0.000000873 -0.000003474 -0.000001414 38 1 -0.000000570 -0.000002065 -0.000000812 39 1 0.000002403 0.000002223 0.000000349 40 1 0.000002111 0.000000792 -0.000000254 41 1 0.000001505 0.000003042 0.000001021 42 1 0.000000698 0.000002337 0.000000926 43 1 -0.000000754 -0.000000586 -0.000000051 44 1 -0.000002678 -0.000001287 0.000000162 45 1 -0.000002251 -0.000000853 0.000000302 46 1 0.000003542 -0.000000234 -0.000001144 47 1 0.000003596 -0.000002287 -0.000002216 48 1 0.000003144 -0.000000826 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004916 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000051 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 60 DE= -2.36D-11 DEPred=-2.54D-11 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00125 0.00293 0.00328 0.00396 0.00693 Eigenvalues --- 0.01001 0.01053 0.01286 0.01408 0.01639 Eigenvalues --- 0.01654 0.01815 0.01903 0.02097 0.02102 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02202 Eigenvalues --- 0.02208 0.02221 0.02226 0.02227 0.02236 Eigenvalues --- 0.02257 0.02263 0.02282 0.02299 0.02440 Eigenvalues --- 0.02485 0.02632 0.02881 0.03593 0.04585 Eigenvalues --- 0.04944 0.05059 0.05341 0.05506 0.05570 Eigenvalues --- 0.05679 0.05978 0.06509 0.07028 0.07308 Eigenvalues --- 0.07841 0.08214 0.08692 0.09493 0.12667 Eigenvalues --- 0.15193 0.15372 0.15886 0.15965 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16024 0.16036 0.16141 0.16823 0.17476 Eigenvalues --- 0.18929 0.19787 0.21886 0.21973 0.22057 Eigenvalues --- 0.22726 0.22996 0.23415 0.23714 0.24241 Eigenvalues --- 0.24625 0.24838 0.24916 0.24973 0.24999 Eigenvalues --- 0.25276 0.25818 0.26040 0.27010 0.27937 Eigenvalues --- 0.28821 0.29278 0.29627 0.30787 0.32274 Eigenvalues --- 0.33233 0.33620 0.34229 0.34574 0.34607 Eigenvalues --- 0.34688 0.34764 0.35044 0.35393 0.35491 Eigenvalues --- 0.35516 0.35547 0.35585 0.35586 0.35713 Eigenvalues --- 0.35806 0.35912 0.36194 0.36424 0.37290 Eigenvalues --- 0.39055 0.39721 0.40406 0.42527 0.42965 Eigenvalues --- 0.43083 0.43948 0.45814 0.45964 0.46654 Eigenvalues --- 0.46956 0.47303 0.47513 0.47765 0.48039 Eigenvalues --- 0.48812 0.49117 0.50393 0.50795 0.52727 Eigenvalues --- 0.53263 0.53824 0.54439 0.57135 0.60055 Eigenvalues --- 0.65212 0.68513 1.30298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.50870383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49786 0.50214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.805451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964126 7.929903 6.648869 2 9 0 -2.037568 10.789943 2.893228 3 9 0 2.327131 9.578272 -0.075648 4 8 0 1.106917 8.410594 4.411568 5 7 0 1.141267 11.148665 5.065997 6 7 0 2.166206 10.869301 5.895509 7 7 0 2.746643 12.497958 4.439407 8 7 0 -0.478320 7.356344 6.487917 9 7 0 3.707279 4.247068 12.059649 10 6 0 3.101878 11.703082 5.483607 11 6 0 1.508027 12.114901 4.202007 12 6 0 -0.087009 10.386184 5.128831 13 6 0 -0.047950 9.169276 4.169090 14 6 0 -1.327995 8.296897 4.356261 15 6 0 -1.292887 7.067525 3.438563 16 6 0 -1.457413 7.850997 5.789334 17 6 0 -2.195859 7.247630 8.025637 18 6 0 -0.874420 7.014062 7.765967 19 6 0 2.936638 4.718716 11.336198 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140617 6.390726 10.075609 22 6 0 0.781066 5.827108 10.943559 23 6 0 1.976460 5.303334 10.438318 24 6 0 2.241973 5.350238 9.066011 25 6 0 1.311260 5.912907 8.205223 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161508 9.374754 1.949899 28 6 0 1.245192 9.874592 0.659130 29 6 0 0.256635 10.669360 0.100958 30 6 0 -0.860706 10.970368 0.873276 31 6 0 -0.943755 10.468662 2.161025 32 1 0 4.072729 11.744235 5.955823 33 1 0 0.845906 12.498904 3.437782 34 1 0 1.017189 8.018944 5.297467 35 1 0 -2.197839 8.911701 4.109469 36 1 0 -2.752771 7.038181 8.926552 37 1 0 -1.053541 6.817883 10.477049 38 1 0 0.587992 5.797001 12.009900 39 1 0 3.171691 4.944687 8.683185 40 1 0 1.506378 5.947850 7.139673 41 1 0 1.959977 8.766583 2.354906 42 1 0 0.366799 11.039888 -0.911002 43 1 0 -1.666938 11.587393 0.494314 44 1 0 -0.928733 11.038042 4.887283 45 1 0 -0.183390 10.043588 6.160901 46 1 0 -0.398674 6.477202 3.647643 47 1 0 -2.175094 6.444813 3.602901 48 1 0 -1.273753 7.373831 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810735 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670114 4.225452 4.794529 0.000000 5 N 5.451619 3.867118 5.505354 2.815402 0.000000 6 N 5.960530 5.166402 6.111250 3.060950 1.347826 7 N 7.639485 5.310053 5.393170 4.404092 2.188708 8 N 2.556190 5.209860 7.475821 2.817027 4.361951 9 N 9.345987 12.642617 13.326364 9.087903 10.155177 10 C 7.238171 5.827332 6.001697 3.996200 2.079849 11 C 6.595566 4.004955 5.040213 3.731848 1.347073 12 C 4.076963 2.994265 5.793738 2.417205 1.447061 13 C 4.023609 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438192 3.838432 15 C 3.720591 3.835145 5.635429 2.917128 5.022883 16 C 1.736436 4.166703 7.190568 2.964317 4.260395 17 C 1.717912 6.238161 9.566616 5.032127 5.925702 18 C 2.540383 6.273259 8.849635 4.138598 5.333645 19 C 8.191569 11.527631 12.418415 8.057812 9.158767 20 C 3.985552 7.568802 9.580833 4.825053 6.040910 21 C 4.699342 8.633546 10.922373 6.141462 7.026906 22 C 6.073926 9.868245 11.742422 7.031890 7.936904 23 C 6.757824 10.155968 11.355243 6.836145 7.982936 24 C 6.292910 9.274056 10.072411 5.684889 7.129756 25 C 4.976891 7.950938 9.112613 4.546648 6.107110 26 C 5.236913 2.371300 3.619019 2.351410 2.971912 27 C 6.417847 3.623081 2.345834 2.644315 3.585699 28 C 7.574770 4.074994 1.341005 4.030286 4.588523 29 C 7.794425 3.615893 2.347044 4.940280 5.065957 30 C 6.857570 2.344731 3.605647 4.789937 4.649580 31 C 5.537864 1.354906 4.061305 3.675030 3.639861 32 H 8.034100 6.901151 6.642074 4.721644 3.120891 33 H 6.760413 3.395808 4.802948 4.210780 2.135760 34 H 4.205364 4.773923 5.746113 0.972757 3.140721 35 H 2.828370 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140605 10.644110 6.096375 6.852992 37 H 4.420620 8.617418 11.419637 6.632824 7.269961 38 H 6.775505 10.720855 12.782140 8.052006 8.784316 39 H 7.120268 9.737916 9.944876 5.875586 7.462976 40 H 4.914757 7.351035 8.118772 3.696922 5.610874 41 H 6.586725 4.512665 2.588674 2.254839 3.700624 42 H 8.827157 4.507285 2.583996 5.982534 6.027948 43 H 7.275883 2.555011 4.507107 5.755971 5.383195 44 H 4.111755 2.295065 6.112468 3.357627 2.080643 45 H 3.526793 3.830497 6.738974 2.718773 2.043214 46 H 4.207047 4.674917 5.559635 2.566787 5.119152 47 H 3.479365 4.404850 6.604568 3.910222 5.938444 48 H 4.615480 3.536418 4.889421 3.290640 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436816 6.405699 0.000000 9 N 9.177445 11.272449 7.630927 0.000000 10 C 1.319218 1.359549 5.720191 9.960069 0.000000 11 C 2.202878 1.318052 5.640463 11.334992 2.086254 12 C 2.428616 3.600622 3.343676 10.006078 3.468298 13 C 3.282239 4.354646 2.974710 10.029497 4.250828 14 C 4.603910 5.853076 2.480029 10.054715 5.700594 15 C 5.696965 6.841718 3.169463 10.357595 6.707052 16 C 4.717208 6.410198 1.300509 8.887025 5.976551 17 C 6.056530 8.053279 2.307886 7.753945 7.374210 18 C 5.254226 7.365543 1.381110 6.861773 6.557974 19 C 8.247688 10.398002 6.490366 1.157463 9.113808 20 C 5.635984 7.865965 2.466337 5.387514 6.860045 21 C 6.546166 8.797802 3.730683 4.830941 7.734428 22 C 7.268090 9.521960 4.876204 3.507835 8.350109 23 C 7.187009 9.399082 5.083942 2.596179 8.171444 24 C 6.365365 8.529365 4.251003 3.510837 7.343819 25 C 5.534577 7.720401 2.869712 4.834514 6.643766 26 C 3.992313 4.266897 4.441661 11.393031 4.587092 27 C 4.337157 4.297058 5.230356 11.618140 4.655453 28 C 5.409010 4.840135 6.579273 12.950010 5.483269 29 C 6.104364 5.325979 7.232529 14.005823 6.175508 30 C 5.864746 5.297527 6.688167 13.827661 6.123242 31 C 4.876346 4.788331 5.350248 12.582652 5.378708 32 H 2.098565 2.150842 6.344190 9.674593 1.080385 33 H 3.230979 2.148501 6.123955 12.272606 3.147721 34 H 3.130884 4.877381 2.023057 8.196996 4.237151 35 H 5.105588 6.117026 3.321580 10.946899 6.145491 36 H 6.932607 8.954731 3.349821 7.703172 8.239666 37 H 6.911676 9.119088 4.066201 5.637298 8.128169 38 H 8.099676 10.338035 5.836169 3.483493 9.153901 39 H 6.624439 8.674228 4.894678 3.489131 7.477839 40 H 5.118984 7.192608 2.519458 5.651796 6.197650 41 H 4.123085 4.345935 5.001585 10.847172 4.440241 42 H 7.042412 6.034609 8.308232 15.017956 6.986523 43 H 6.661949 5.989373 7.432218 14.714604 6.902756 44 H 3.259393 3.979992 4.039777 10.911131 4.128402 45 H 2.504563 4.191965 2.723087 9.139594 3.742410 46 H 5.560760 6.838817 2.974289 9.622588 6.552439 47 H 6.609012 7.846260 3.468897 10.533233 7.683285 48 H 6.028157 6.827842 4.174222 11.317472 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956593 2.519848 1.506411 2.483348 17 C 7.213130 4.763323 4.814476 3.913881 4.678572 18 C 6.663064 4.352667 4.273819 3.671171 4.347919 19 C 10.375026 8.932751 8.948893 8.928046 9.261665 20 C 7.379224 5.329546 5.293730 4.938769 5.480233 21 C 8.365608 6.359022 6.528084 6.144452 6.770241 22 C 9.247342 7.439744 7.599394 7.344419 7.884471 23 C 9.247078 7.634391 7.638518 7.541370 7.924492 24 C 8.364082 6.803403 6.618809 6.603728 6.863854 25 C 7.384387 5.606206 5.361134 5.240571 5.552997 26 C 3.205701 2.504700 1.524033 2.531523 3.010243 27 C 3.563771 3.561937 2.535709 3.626290 3.682863 28 C 4.200005 4.691984 3.806509 4.772755 4.695394 29 C 4.524839 5.047553 4.346576 5.123206 5.149159 30 C 4.242794 4.364588 3.842772 4.415540 4.690380 31 C 3.589839 3.090096 2.554055 3.111794 3.649894 32 H 3.129051 4.453272 5.177144 6.603828 7.549705 33 H 1.081621 2.862441 3.524232 4.819368 5.837321 34 H 4.268234 2.617540 1.931585 2.542246 3.114029 35 H 4.899234 2.769260 2.166084 1.093398 2.161027 36 H 8.139338 5.721722 5.872910 4.949941 5.678922 37 H 8.602103 6.501568 6.806658 6.302924 7.046977 38 H 10.085907 8.298514 8.558911 8.276393 8.866779 39 H 8.617465 7.270657 6.970674 7.085673 7.207285 40 H 6.830988 5.126517 4.649504 4.615092 4.773654 41 H 3.850620 3.808926 2.735909 3.877729 3.826517 42 H 5.347982 6.092032 5.429414 6.175790 6.119880 43 H 4.909751 5.041609 4.687472 5.084966 5.407192 44 H 2.750823 1.091679 2.187205 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760031 4.183187 46 H 5.977163 4.191801 2.764449 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237671 5.764881 10.338650 6.787228 27 C 4.890996 7.260245 6.598827 10.626965 7.436416 28 C 6.141499 8.544424 7.948744 11.976805 8.818224 29 C 6.575618 8.973488 8.566963 12.993198 9.585393 30 C 5.852705 8.172984 7.947436 12.766194 9.097029 31 C 4.503403 6.807091 6.584410 11.502310 7.754230 32 H 6.765167 7.987413 7.079932 8.921718 7.171896 33 H 5.695447 7.607669 7.195569 11.282175 8.062642 34 H 2.528596 4.285034 3.268252 7.144373 3.860614 35 H 2.120205 4.255057 4.326945 9.806610 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354898 9.899632 7.007735 42 H 7.641418 10.040515 9.645605 14.019814 10.659512 43 H 6.483964 8.708279 8.626725 13.635178 9.850061 44 H 3.354170 5.081544 4.947948 9.821582 6.066604 45 H 2.562938 3.917225 3.497397 8.054349 4.422369 46 H 2.755918 4.794816 4.180329 8.563321 5.076348 47 H 2.696832 4.495057 4.398513 9.429374 5.584020 48 H 3.437351 5.711752 5.402550 10.237555 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064663 7.974345 6.757398 27 C 8.753691 9.675560 9.449543 8.246405 7.150936 28 C 10.135476 11.061963 10.819597 9.598907 8.523077 29 C 10.860855 11.886313 11.773404 10.611635 9.455960 30 C 10.304105 11.426248 11.474093 10.408333 9.168031 31 C 8.939532 10.082259 10.184393 9.166568 7.897615 32 H 7.961467 8.409812 8.122334 7.342215 6.832999 33 H 9.074349 10.042598 10.102569 9.204857 8.143734 34 H 5.179020 6.061209 5.892630 4.777448 3.602348 35 H 6.795756 8.068047 8.396393 7.547401 6.171040 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153978 8.794085 7.535906 6.541445 42 H 11.940594 12.956670 12.818195 11.637404 10.501594 43 H 11.006190 12.180326 12.314502 11.298481 10.026344 44 H 7.009807 8.170418 8.493587 7.737329 6.503330 45 H 5.354453 6.448465 6.740271 6.029062 4.845178 46 H 6.433725 7.419219 7.289205 6.132029 4.900392 47 H 6.785128 7.937613 8.078447 7.110144 5.798186 48 H 7.830433 8.931642 8.923156 7.811622 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489724 6.288520 7.070882 7.125302 33 H 3.023680 3.474725 3.842831 3.850826 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061894 36 H 7.288562 8.333957 9.611411 10.006653 9.159545 37 H 8.325743 9.173675 10.536564 11.145120 10.464835 38 H 10.067709 10.692655 12.078852 12.871386 12.364742 39 H 8.216004 8.306833 9.612535 10.720264 10.656629 40 H 5.950251 6.228672 7.581884 8.567264 8.372366 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686729 6.108037 5.410790 46 H 3.350500 3.703014 4.814122 5.530153 5.300861 47 H 4.011208 4.738131 5.668115 6.001975 5.446018 48 H 2.670070 3.182463 3.949122 4.294569 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862874 4.853639 0.000000 35 H 2.791646 7.124064 4.752218 3.541858 0.000000 36 H 7.798276 8.806794 8.537949 5.323980 5.198300 37 H 9.082758 8.425501 9.243007 5.706009 6.799968 38 H 11.007771 9.174139 10.884082 7.083643 8.937507 39 H 9.486294 7.381343 9.486292 5.055296 8.092461 40 H 7.157362 6.448700 7.553577 2.814686 5.629189 41 H 3.371398 5.128034 4.042771 3.179069 4.515195 42 H 3.388392 7.834749 4.611962 6.934997 6.025917 43 H 2.133653 7.924421 3.976083 6.558098 4.528855 44 H 2.785122 5.162858 2.717447 3.615221 2.595564 45 H 4.093636 4.587897 3.808334 2.507208 3.089910 46 H 4.294054 7.284420 6.152554 2.665250 3.062199 47 H 4.448209 8.523813 6.767992 3.942095 2.518464 48 H 3.120802 7.771667 5.644175 3.757215 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879636 10.194100 7.491479 5.571804 42 H 11.069004 12.228261 13.945841 11.707575 9.593792 43 H 9.642459 11.080590 13.085185 11.601529 9.275515 44 H 5.970067 7.005055 8.972215 8.267486 6.075614 45 H 4.825248 5.458156 7.269066 6.604338 4.537442 46 H 5.807182 6.869185 8.447694 6.360251 4.012943 47 H 5.387677 6.975024 8.873102 7.526471 5.129226 48 H 6.709976 8.108906 9.924249 8.078621 5.685054 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941255 4.488308 0.000000 45 H 4.550864 7.162899 6.057595 1.779488 0.000000 46 H 3.532091 6.495020 6.137266 4.755937 4.368286 47 H 4.903766 6.924684 6.030561 4.929584 4.843699 48 H 3.521081 5.198986 4.637150 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242499788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000025 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2590 2472. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000004317 -0.000002130 2 9 -0.000001217 -0.000001894 -0.000000561 3 9 0.000001962 0.000004360 0.000001529 4 8 0.000000723 0.000001261 0.000000413 5 7 -0.000002882 0.000001115 0.000001404 6 7 -0.000003022 0.000001988 0.000001891 7 7 -0.000004152 0.000003274 0.000002795 8 7 0.000000753 -0.000001391 -0.000000881 9 7 0.000001267 0.000001606 0.000000429 10 6 -0.000003794 0.000003258 0.000002794 11 6 -0.000003575 0.000001824 0.000001949 12 6 -0.000002055 -0.000000398 0.000000460 13 6 0.000000004 0.000000045 0.000000057 14 6 0.000000934 -0.000001573 -0.000001043 15 6 0.000002905 -0.000001215 -0.000001483 16 6 0.000000586 -0.000002231 -0.000001275 17 6 0.000000052 -0.000003915 -0.000001903 18 6 0.000000464 -0.000002262 -0.000001251 19 6 0.000001055 0.000001023 0.000000079 20 6 0.000000610 -0.000001429 -0.000000900 21 6 -0.000000138 -0.000002228 -0.000001032 22 6 0.000000052 -0.000001450 -0.000000706 23 6 0.000000957 0.000000146 -0.000000184 24 6 0.000001655 0.000000965 -0.000000030 25 6 0.000001534 0.000000162 -0.000000370 26 6 0.000000242 0.000000641 0.000000236 27 6 0.000001024 0.000002249 0.000000789 28 6 0.000001168 0.000002810 0.000001026 29 6 0.000000556 0.000001834 0.000000716 30 6 -0.000000245 0.000000233 0.000000182 31 6 -0.000000376 -0.000000338 -0.000000042 32 1 -0.000004102 0.000004268 0.000003331 33 1 -0.000003521 0.000001324 0.000001743 34 1 0.000000703 0.000000889 0.000000174 35 1 0.000000313 -0.000002527 -0.000001329 36 1 -0.000000245 -0.000004907 -0.000002321 37 1 -0.000000877 -0.000003446 -0.000001413 38 1 -0.000000557 -0.000002049 -0.000000844 39 1 0.000002376 0.000002201 0.000000355 40 1 0.000002082 0.000000780 -0.000000235 41 1 0.000001503 0.000003056 0.000001029 42 1 0.000000702 0.000002330 0.000000924 43 1 -0.000000770 -0.000000591 -0.000000056 44 1 -0.000002628 -0.000001312 0.000000177 45 1 -0.000002222 -0.000000831 0.000000220 46 1 0.000003481 -0.000000214 -0.000001160 47 1 0.000003539 -0.000002312 -0.000002203 48 1 0.000003145 -0.000000812 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004907 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000022 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 61 DE= -3.41D-11 DEPred=-1.81D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00159 0.00279 0.00314 0.00412 0.00692 Eigenvalues --- 0.01004 0.01022 0.01288 0.01410 0.01642 Eigenvalues --- 0.01650 0.01817 0.01904 0.02099 0.02103 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02201 Eigenvalues --- 0.02209 0.02221 0.02226 0.02228 0.02236 Eigenvalues --- 0.02258 0.02264 0.02282 0.02298 0.02436 Eigenvalues --- 0.02484 0.02630 0.02852 0.03582 0.04599 Eigenvalues --- 0.04952 0.05111 0.05334 0.05500 0.05570 Eigenvalues --- 0.05679 0.05972 0.06504 0.06970 0.07283 Eigenvalues --- 0.07793 0.08222 0.08679 0.09507 0.12681 Eigenvalues --- 0.15093 0.15388 0.15887 0.15965 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16023 0.16038 0.16123 0.16800 0.17524 Eigenvalues --- 0.18942 0.19660 0.21932 0.21988 0.22032 Eigenvalues --- 0.22776 0.22985 0.23433 0.23714 0.24188 Eigenvalues --- 0.24611 0.24839 0.24914 0.24966 0.24998 Eigenvalues --- 0.25262 0.25804 0.26013 0.26937 0.28018 Eigenvalues --- 0.28740 0.29249 0.29642 0.30773 0.32229 Eigenvalues --- 0.33150 0.33557 0.34233 0.34574 0.34599 Eigenvalues --- 0.34667 0.34760 0.35031 0.35388 0.35490 Eigenvalues --- 0.35513 0.35550 0.35574 0.35590 0.35711 Eigenvalues --- 0.35802 0.35891 0.36169 0.36404 0.37230 Eigenvalues --- 0.39007 0.39649 0.40381 0.42523 0.42963 Eigenvalues --- 0.43113 0.43936 0.45815 0.45978 0.46658 Eigenvalues --- 0.46947 0.47277 0.47509 0.47754 0.48017 Eigenvalues --- 0.48710 0.49042 0.50380 0.50773 0.52637 Eigenvalues --- 0.53377 0.53835 0.54424 0.56955 0.60025 Eigenvalues --- 0.65214 0.68054 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.07875841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58717875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 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0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.827020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964110 7.929950 6.648884 2 9 0 -2.037573 10.789928 2.893219 3 9 0 2.327143 9.578278 -0.075642 4 8 0 1.106925 8.410606 4.411575 5 7 0 1.141252 11.148681 5.065992 6 7 0 2.166195 10.869329 5.895504 7 7 0 2.746614 12.497992 4.439401 8 7 0 -0.478318 7.356334 6.487916 9 7 0 3.707262 4.247012 12.059636 10 6 0 3.101857 11.703120 5.483602 11 6 0 1.508002 12.114921 4.202001 12 6 0 -0.087016 10.386189 5.128828 13 6 0 -0.047947 9.169279 4.169092 14 6 0 -1.327986 8.296891 4.356261 15 6 0 -1.292864 7.067513 3.438572 16 6 0 -1.457406 7.851002 5.789337 17 6 0 -2.195845 7.247674 8.025652 18 6 0 -0.874414 7.014074 7.765973 19 6 0 2.936625 4.718672 11.336189 20 6 0 0.109129 6.433434 8.698341 21 6 0 -0.140604 6.390741 10.075614 22 6 0 0.781075 5.827110 10.943560 23 6 0 1.976452 5.303304 10.438313 24 6 0 2.241954 5.350191 9.066003 25 6 0 1.311246 5.912874 8.205218 26 6 0 0.046135 9.669475 2.732558 27 6 0 1.161516 9.374759 1.949903 28 6 0 1.245200 9.874593 0.659132 29 6 0 0.256639 10.669351 0.100955 30 6 0 -0.860707 10.970354 0.873269 31 6 0 -0.943755 10.468652 2.161019 32 1 0 4.072707 11.744284 5.955818 33 1 0 0.845877 12.498916 3.437775 34 1 0 1.017195 8.018949 5.297471 35 1 0 -2.197833 8.911687 4.109460 36 1 0 -2.752754 7.038244 8.926575 37 1 0 -1.053515 6.817922 10.477058 38 1 0 0.588010 5.797016 12.009903 39 1 0 3.171659 4.944616 8.683172 40 1 0 1.506354 5.947804 7.139666 41 1 0 1.959988 8.766595 2.354913 42 1 0 0.366802 11.039876 -0.911006 43 1 0 -1.666943 11.587372 0.494303 44 1 0 -0.928746 11.038039 4.887278 45 1 0 -0.183394 10.043596 6.160899 46 1 0 -0.398650 6.477196 3.647663 47 1 0 -2.175069 6.444799 3.602907 48 1 0 -1.273722 7.373813 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810713 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670108 4.225452 4.794529 0.000000 5 N 5.451584 3.867114 5.505353 2.815404 0.000000 6 N 5.960500 5.166399 6.111245 3.060951 1.347826 7 N 7.639449 5.310047 5.393172 4.404098 2.188708 8 N 2.556190 5.209864 7.475824 2.817033 4.361968 9 N 9.345987 12.642629 13.326369 9.087910 10.155220 10 C 7.238139 5.827327 6.001694 3.996204 2.079849 11 C 6.595529 4.004949 5.040216 3.731854 1.347073 12 C 4.076928 2.994265 5.793738 2.417205 1.447061 13 C 4.023595 2.865827 4.881198 1.402894 2.477228 14 C 2.840364 2.976447 5.885889 2.438193 3.838432 15 C 3.720613 3.835149 5.635432 2.917125 5.022883 16 C 1.736436 4.166698 7.190568 2.964318 4.260392 17 C 1.717912 6.238147 9.566614 5.032122 5.925679 18 C 2.540383 6.273256 8.849635 4.138598 5.333647 19 C 8.191569 11.527641 12.418419 8.057819 9.158807 20 C 3.985553 7.568804 9.580835 4.825055 6.040926 21 C 4.699343 8.633546 10.922369 6.141458 7.026909 22 C 6.073927 9.868248 11.742419 7.031889 7.936917 23 C 6.757824 10.155977 11.355247 6.836151 7.982970 24 C 6.292910 9.274068 10.072420 5.684903 7.129805 25 C 4.976890 7.950948 9.112622 4.546662 6.107153 26 C 5.236901 2.371300 3.619019 2.351410 2.971910 27 C 6.417841 3.623081 2.345834 2.644315 3.585697 28 C 7.574764 4.074994 1.341005 4.030287 4.588521 29 C 7.794416 3.615893 2.347043 4.940280 5.065954 30 C 6.857557 2.344731 3.605647 4.789937 4.649577 31 C 5.537849 1.354906 4.061304 3.675030 3.639858 32 H 8.034070 6.901147 6.642069 4.721648 3.120891 33 H 6.760374 3.395801 4.802955 4.210786 2.135760 34 H 4.205356 4.773924 5.746113 0.972757 3.140731 35 H 2.828367 2.243371 6.199583 3.356156 4.131415 36 H 2.455134 7.140587 10.644108 6.096369 6.852961 37 H 4.420621 8.617413 11.419628 6.632814 7.269946 38 H 6.775506 10.720857 12.782133 8.052001 8.784321 39 H 7.120267 9.737932 9.944891 5.875606 7.463040 40 H 4.914755 7.351047 8.118787 3.696947 5.610931 41 H 6.586721 4.512665 2.588674 2.254840 3.700623 42 H 8.827148 4.507285 2.583996 5.982534 6.027944 43 H 7.275867 2.555011 4.507107 5.755971 5.383191 44 H 4.111712 2.295066 6.112470 3.357627 2.080643 45 H 3.526755 3.830498 6.738973 2.718771 2.043214 46 H 4.207066 4.674923 5.559646 2.566786 5.119153 47 H 3.479402 4.404851 6.604569 3.910221 5.938444 48 H 4.615501 3.536426 4.889418 3.290633 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436838 6.405719 0.000000 9 N 9.177499 11.272511 7.630926 0.000000 10 C 1.319218 1.359549 5.720214 9.960135 0.000000 11 C 2.202878 1.318052 5.640480 11.335041 2.086254 12 C 2.428617 3.600622 3.343689 10.006105 3.468298 13 C 3.282239 4.354649 2.974716 10.029507 4.250829 14 C 4.603912 5.853078 2.480027 10.054712 5.700597 15 C 5.696965 6.841720 3.169448 10.357569 6.707054 16 C 4.717209 6.410197 1.300509 8.887024 5.976552 17 C 6.056510 8.053257 2.307886 7.753945 7.374190 18 C 5.254232 7.365548 1.381110 6.861773 6.557981 19 C 8.247739 10.398058 6.490365 1.157463 9.113868 20 C 5.636007 7.865987 2.466337 5.387514 6.860070 21 C 6.546173 8.797808 3.730683 4.830941 7.734436 22 C 7.268109 9.521980 4.876204 3.507835 8.350131 23 C 7.187054 9.399129 5.083941 2.596179 8.171496 24 C 6.365429 8.529431 4.251002 3.510837 7.343891 25 C 5.534633 7.720456 2.869711 4.834514 6.643827 26 C 3.992309 4.266896 4.441665 11.393040 4.587089 27 C 4.337153 4.297060 5.230359 11.618146 4.655450 28 C 5.409005 4.840134 6.579275 12.950016 5.483265 29 C 6.104359 5.325975 7.232532 14.005831 6.175502 30 C 5.864741 5.297521 6.688170 13.827671 6.123236 31 C 4.876342 4.788326 5.350251 12.582662 5.378703 32 H 2.098565 2.150842 6.344215 9.674670 1.080385 33 H 3.230979 2.148501 6.123969 12.272650 3.147721 34 H 3.130896 4.877397 2.023061 8.197003 4.237166 35 H 5.105591 6.117026 3.321582 10.946901 6.145493 36 H 6.932580 8.954698 3.349821 7.703172 8.239636 37 H 6.911662 9.119073 4.066202 5.637298 8.128154 38 H 8.099685 10.338044 5.836169 3.483492 9.153912 39 H 6.624521 8.674316 4.894677 3.489131 7.477935 40 H 5.119057 7.192680 2.519456 5.651796 6.197729 41 H 4.123081 4.345940 5.001588 10.847177 4.440241 42 H 7.042406 6.034605 8.308234 15.017964 6.986517 43 H 6.661944 5.989366 7.432220 14.714615 6.902749 44 H 3.259393 3.979991 4.039787 10.911157 4.128402 45 H 2.504564 4.191964 2.723104 9.139622 3.742410 46 H 5.560760 6.838825 2.974267 9.622553 6.552443 47 H 6.609013 7.846263 3.468882 10.533203 7.683288 48 H 6.028153 6.827842 4.174209 11.317444 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549908 1.560319 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956588 2.519846 1.506410 2.483349 17 C 7.213105 4.763300 4.814467 3.913881 4.678583 18 C 6.663066 4.352665 4.273818 3.671170 4.347914 19 C 10.375071 8.932776 8.948902 8.928043 9.261640 20 C 7.379241 5.329556 5.293734 4.938768 5.480220 21 C 8.365612 6.359022 6.528082 6.144451 6.770232 22 C 9.247357 7.439751 7.599395 7.344418 7.884457 23 C 9.247116 7.634412 7.638526 7.541368 7.924470 24 C 8.364136 6.803435 6.618823 6.603725 6.863826 25 C 7.384433 5.606234 5.361147 5.240568 5.552972 26 C 3.205701 2.504700 1.524033 2.531523 3.010246 27 C 3.563774 3.561936 2.535709 3.626290 3.682866 28 C 4.200006 4.691984 3.806509 4.772755 4.695397 29 C 4.524838 5.047553 4.346576 5.123205 5.149163 30 C 4.242790 4.364588 3.842772 4.415539 4.690384 31 C 3.589836 3.090096 2.554055 3.111794 3.649899 32 H 3.129051 4.453273 5.177145 6.603831 7.549706 33 H 1.081621 2.862440 3.524234 4.819368 5.837323 34 H 4.268246 2.617546 1.931586 2.542243 3.114018 35 H 4.899233 2.769263 2.166085 1.093398 2.161026 36 H 8.139305 5.721693 5.872899 4.949942 5.678935 37 H 8.602088 6.501555 6.806651 6.302923 7.046976 38 H 10.085913 8.298516 8.558909 8.276391 8.866768 39 H 8.617536 7.270698 6.970693 7.085669 7.207252 40 H 6.831048 5.126555 4.649524 4.615089 4.773622 41 H 3.850625 3.808926 2.735909 3.877730 3.826518 42 H 5.347980 6.092032 5.429414 6.175789 6.119885 43 H 4.909745 5.041610 4.687471 5.084965 5.407197 44 H 2.750822 1.091679 2.187204 2.820507 4.242217 45 H 3.314889 1.091709 2.179466 2.760033 4.183187 46 H 5.977169 4.191801 2.764452 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171483 1.092275 48 H 5.787799 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861526 6.237664 5.764880 10.338658 6.787230 27 C 4.890996 7.260241 6.598827 10.626971 7.436419 28 C 6.141498 8.544420 7.948744 11.976810 8.818226 29 C 6.575616 8.973482 8.566962 12.993205 9.585395 30 C 5.852703 8.172975 7.947434 12.766203 9.097031 31 C 4.503400 6.807081 6.584408 11.502319 7.754232 32 H 6.765170 7.987395 7.079941 8.921788 7.171925 33 H 5.695442 7.607643 7.195568 11.282214 8.062655 34 H 2.528594 4.285028 3.268251 7.144380 3.860616 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772192 4.022551 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354899 9.899636 7.007738 42 H 7.641416 10.040509 9.645604 14.019821 10.659514 43 H 6.483961 8.708268 8.626723 13.635188 9.850063 44 H 3.354161 5.081515 4.947942 9.821606 6.066611 45 H 2.562935 3.917198 3.497396 8.054375 4.422380 46 H 2.755916 4.794823 4.180319 8.563287 5.076327 47 H 2.696836 4.495077 4.398511 9.429347 5.584007 48 H 3.437352 5.711762 5.402545 10.237529 6.526015 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095300 9.064669 7.974357 6.757409 27 C 8.753688 9.675558 9.449548 8.246416 7.150947 28 C 10.135472 11.061962 10.819602 9.598917 8.523086 29 C 10.860853 11.886313 11.773410 10.611646 9.455969 30 C 10.304103 11.426249 11.474100 10.408344 9.168040 31 C 8.939531 10.082261 10.184400 9.166579 7.897625 32 H 7.961478 8.409838 8.122393 7.342298 6.833068 33 H 9.074351 10.042610 10.102601 9.204903 8.143772 34 H 5.179016 6.061208 5.892636 4.777462 3.602362 35 H 6.795759 8.068050 8.396395 7.547402 6.171041 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153975 8.794089 7.535917 6.541457 42 H 11.940591 12.956670 12.818200 11.637414 10.501603 43 H 11.006189 12.180328 12.314510 11.298492 10.026352 44 H 7.009805 8.170424 8.493606 7.737357 6.503353 45 H 5.354453 6.448473 6.740294 6.029095 4.845209 46 H 6.433708 7.419196 7.289173 6.131992 4.900358 47 H 6.785124 7.937601 8.078422 7.110111 5.798155 48 H 7.830424 8.931627 8.923133 7.811593 6.529204 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489721 6.288515 7.070875 7.125296 33 H 3.023682 3.474730 3.842836 3.850828 3.438840 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018160 4.061890 36 H 7.288553 8.333952 9.611406 10.006645 9.159534 37 H 8.325736 9.173666 10.536556 11.145112 10.464828 38 H 10.067706 10.692650 12.078847 12.871383 12.364741 39 H 8.216021 8.306850 9.612551 10.720279 10.656645 40 H 5.950268 6.228690 7.581899 8.567278 8.372379 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894576 4.944690 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350508 3.703023 4.814132 5.530164 5.300871 47 H 4.011209 4.738132 5.668116 6.001976 5.446019 48 H 2.670071 3.182461 3.949122 4.294572 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862890 4.853650 0.000000 35 H 2.791644 7.124067 4.752215 3.541857 0.000000 36 H 7.798263 8.806766 8.537915 5.323973 5.198299 37 H 9.082752 8.425486 9.242991 5.706000 6.799972 38 H 11.007770 9.174152 10.884086 7.083639 8.937510 39 H 9.486310 7.381453 9.486353 5.055315 8.092462 40 H 7.157376 6.448787 7.553628 2.814712 5.629188 41 H 3.371398 5.128034 4.042778 3.179068 4.515193 42 H 3.388392 7.834742 4.611963 6.934997 6.025913 43 H 2.133653 7.924414 3.976078 6.558098 4.528852 44 H 2.785124 5.162858 2.717445 3.615224 2.595565 45 H 4.093636 4.587897 3.808333 2.507213 3.089916 46 H 4.294062 7.284424 6.152561 2.665236 3.062199 47 H 4.448209 8.523817 6.767992 3.942086 2.518462 48 H 3.120808 7.771664 5.644177 3.757201 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879626 10.194094 7.491496 5.571824 42 H 11.068996 12.228254 13.945838 11.707590 9.593805 43 H 9.642445 11.080584 13.085185 11.601545 9.275526 44 H 5.970032 7.005041 8.972216 8.267523 6.075645 45 H 4.825216 5.458142 7.269068 6.604380 4.537483 46 H 5.807192 6.869176 8.447674 6.360208 4.012902 47 H 5.387702 6.975031 8.873095 7.526429 5.129186 48 H 6.709990 8.108904 9.924237 8.078586 5.685023 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550862 7.162899 6.057596 1.779488 0.000000 46 H 3.532099 6.495032 6.137275 4.755937 4.368283 47 H 4.903766 6.924685 6.030561 4.929583 4.843700 48 H 3.521075 5.198989 4.637158 4.447564 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240540200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000026 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3613 725. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 -0.000004430 -0.000002116 2 9 -0.000001189 -0.000001862 -0.000000569 3 9 0.000001984 0.000004333 0.000001517 4 8 0.000000792 0.000001262 0.000000378 5 7 -0.000002808 0.000001058 0.000001554 6 7 -0.000003178 0.000002161 0.000001776 7 7 -0.000003846 0.000003208 0.000002852 8 7 0.000000818 -0.000001161 -0.000000769 9 7 0.000001274 0.000001684 0.000000432 10 6 -0.000003749 0.000003244 0.000002750 11 6 -0.000003823 0.000001683 0.000002067 12 6 -0.000001866 -0.000000261 0.000000415 13 6 -0.000000164 -0.000000097 0.000000019 14 6 0.000000965 -0.000001470 -0.000001100 15 6 0.000002825 -0.000001199 -0.000001443 16 6 0.000000806 -0.000002366 -0.000001204 17 6 -0.000000008 -0.000004029 -0.000001911 18 6 0.000000489 -0.000002213 -0.000001435 19 6 0.000000936 0.000001022 -0.000000036 20 6 0.000000542 -0.000001432 -0.000000845 21 6 -0.000000160 -0.000002265 -0.000000965 22 6 0.000000104 -0.000001512 -0.000000748 23 6 0.000001039 0.000000126 -0.000000139 24 6 0.000001719 0.000000985 0.000000118 25 6 0.000001575 0.000000168 -0.000000418 26 6 0.000000219 0.000000648 0.000000226 27 6 0.000001050 0.000002203 0.000000792 28 6 0.000001112 0.000002853 0.000000980 29 6 0.000000576 0.000001828 0.000000738 30 6 -0.000000237 0.000000229 0.000000238 31 6 -0.000000450 -0.000000285 -0.000000134 32 1 -0.000004102 0.000004253 0.000003311 33 1 -0.000003587 0.000001412 0.000001662 34 1 0.000000652 0.000000873 0.000000229 35 1 0.000000342 -0.000002491 -0.000001323 36 1 -0.000000270 -0.000004927 -0.000002328 37 1 -0.000000894 -0.000003494 -0.000001432 38 1 -0.000000588 -0.000002071 -0.000000866 39 1 0.000002368 0.000002271 0.000000347 40 1 0.000002102 0.000000814 -0.000000247 41 1 0.000001512 0.000003023 0.000001027 42 1 0.000000703 0.000002336 0.000000931 43 1 -0.000000744 -0.000000581 -0.000000046 44 1 -0.000002691 -0.000001298 0.000000173 45 1 -0.000002237 -0.000000898 0.000000251 46 1 0.000003516 -0.000000227 -0.000001148 47 1 0.000003563 -0.000002305 -0.000002202 48 1 0.000003135 -0.000000802 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004927 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000097 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 62 DE= 6.82D-12 DEPred=-6.83D-12 R=-9.99D-01 Trust test=-9.99D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00064 0.00283 0.00376 0.00409 0.00693 Eigenvalues --- 0.00997 0.01095 0.01291 0.01488 0.01638 Eigenvalues --- 0.01668 0.01820 0.01909 0.02092 0.02102 Eigenvalues --- 0.02152 0.02161 0.02191 0.02198 0.02204 Eigenvalues --- 0.02207 0.02221 0.02226 0.02229 0.02236 Eigenvalues --- 0.02257 0.02263 0.02283 0.02304 0.02444 Eigenvalues --- 0.02488 0.02658 0.02885 0.03601 0.04559 Eigenvalues --- 0.04918 0.05026 0.05348 0.05543 0.05573 Eigenvalues --- 0.05678 0.05993 0.06511 0.07052 0.07516 Eigenvalues --- 0.08070 0.08219 0.08796 0.09522 0.12684 Eigenvalues --- 0.15175 0.15403 0.15876 0.15964 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16028 0.16039 0.16141 0.16832 0.17383 Eigenvalues --- 0.18900 0.20054 0.21819 0.21996 0.22175 Eigenvalues --- 0.22677 0.23008 0.23438 0.23765 0.24303 Eigenvalues --- 0.24656 0.24843 0.24921 0.24977 0.25003 Eigenvalues --- 0.25278 0.25890 0.26129 0.27113 0.28033 Eigenvalues --- 0.28885 0.29353 0.29663 0.30811 0.32535 Eigenvalues --- 0.33317 0.33754 0.34339 0.34590 0.34638 Eigenvalues --- 0.34720 0.34774 0.35059 0.35407 0.35491 Eigenvalues --- 0.35518 0.35551 0.35579 0.35596 0.35729 Eigenvalues --- 0.35817 0.35954 0.36239 0.36579 0.37384 Eigenvalues --- 0.39030 0.39693 0.40377 0.42529 0.42918 Eigenvalues --- 0.43112 0.44280 0.45816 0.46011 0.46670 Eigenvalues --- 0.46965 0.47349 0.47507 0.47782 0.48042 Eigenvalues --- 0.48893 0.49350 0.50427 0.50852 0.52573 Eigenvalues --- 0.53328 0.53842 0.54501 0.57225 0.60122 Eigenvalues --- 0.65258 0.69400 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.09773651D-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: 0.18273 0.81727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 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0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 0.00000 1.93076 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 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0.00000 0.00000 0.00720 D25 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 0.00000 -0.00000 0.00000 -0.00000 -0.00576 D27 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12773 D28 0.01187 0.00000 0.00000 0.00000 0.00000 0.01187 D29 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13904 D30 0.92123 -0.00000 -0.00000 -0.00000 -0.00000 0.92123 D31 3.05094 -0.00000 -0.00000 -0.00000 -0.00000 3.05094 D32 -1.11660 -0.00000 -0.00000 -0.00000 -0.00000 -1.11660 D33 3.04599 -0.00000 -0.00000 -0.00000 -0.00000 3.04598 D34 -1.10749 -0.00000 -0.00000 -0.00000 -0.00000 -1.10749 D35 1.00815 0.00000 -0.00000 -0.00000 -0.00000 1.00815 D36 -1.13201 0.00000 -0.00000 -0.00000 -0.00000 -1.13201 D37 0.99770 -0.00000 -0.00000 -0.00000 -0.00000 0.99770 D38 3.11334 0.00000 -0.00000 -0.00000 -0.00000 3.11334 D39 -0.99680 0.00000 -0.00000 -0.00000 -0.00000 -0.99680 D40 1.12615 -0.00000 -0.00000 -0.00000 -0.00000 1.12615 D41 -3.09266 0.00000 -0.00000 -0.00000 -0.00000 -3.09267 D42 -3.11764 0.00000 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-0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.017030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929913 6.648872 2 9 0 -2.037569 10.789940 2.893226 3 9 0 2.327133 9.578272 -0.075647 4 8 0 1.106919 8.410597 4.411570 5 7 0 1.141264 11.148668 5.065996 6 7 0 2.166204 10.869307 5.895509 7 7 0 2.746637 12.497965 4.439406 8 7 0 -0.478320 7.356342 6.487917 9 7 0 3.707276 4.247057 12.059646 10 6 0 3.101874 11.703090 5.483606 11 6 0 1.508022 12.114904 4.202005 12 6 0 -0.087011 10.386185 5.128830 13 6 0 -0.047950 9.169277 4.169091 14 6 0 -1.327993 8.296896 4.356261 15 6 0 -1.292883 7.067523 3.438565 16 6 0 -1.457412 7.850998 5.789334 17 6 0 -2.195856 7.247639 8.025640 18 6 0 -0.874419 7.014064 7.765969 19 6 0 2.936635 4.718707 11.336196 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140614 6.390728 10.075610 22 6 0 0.781068 5.827107 10.943559 23 6 0 1.976459 5.303328 10.438317 24 6 0 2.241970 5.350230 9.066009 25 6 0 1.311258 5.912902 8.205222 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161509 9.374755 1.949900 28 6 0 1.245194 9.874592 0.659130 29 6 0 0.256636 10.669358 0.100957 30 6 0 -0.860706 10.970365 0.873274 31 6 0 -0.943755 10.468660 2.161023 32 1 0 4.072724 11.744244 5.955822 33 1 0 0.845900 12.498907 3.437780 34 1 0 1.017190 8.018945 5.297468 35 1 0 -2.197838 8.911699 4.109467 36 1 0 -2.752768 7.038193 8.926557 37 1 0 -1.053537 6.817889 10.477050 38 1 0 0.587995 5.797002 12.009901 39 1 0 3.171685 4.944674 8.683182 40 1 0 1.506375 5.947843 7.139671 41 1 0 1.959979 8.766585 2.354907 42 1 0 0.366800 11.039885 -0.911003 43 1 0 -1.666939 11.587389 0.494312 44 1 0 -0.928736 11.038042 4.887282 45 1 0 -0.183391 10.043590 6.160900 46 1 0 -0.398670 6.477201 3.647647 47 1 0 -2.175089 6.444811 3.602903 48 1 0 -1.273748 7.373828 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810731 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451613 3.867117 5.505354 2.815402 0.000000 6 N 5.960524 5.166402 6.111249 3.060950 1.347826 7 N 7.639478 5.310052 5.393171 4.404093 2.188708 8 N 2.556190 5.209861 7.475822 2.817028 4.361954 9 N 9.345987 12.642620 13.326365 9.087904 10.155186 10 C 7.238164 5.827331 6.001697 3.996200 2.079849 11 C 6.595559 4.004953 5.040214 3.731849 1.347073 12 C 4.076957 2.994265 5.793738 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438192 3.838432 15 C 3.720595 3.835145 5.635429 2.917128 5.022883 16 C 1.736436 4.166702 7.190568 2.964317 4.260394 17 C 1.717912 6.238159 9.566615 5.032126 5.925697 18 C 2.540383 6.273259 8.849635 4.138598 5.333646 19 C 8.191569 11.527633 12.418415 8.057814 9.158775 20 C 3.985552 7.568803 9.580833 4.825053 6.040913 21 C 4.699343 8.633547 10.922373 6.141462 7.026907 22 C 6.073926 9.868246 11.742421 7.031890 7.936907 23 C 6.757824 10.155970 11.355244 6.836146 7.982943 24 C 6.292910 9.274058 10.072412 5.684892 7.129765 25 C 4.976891 7.950940 9.112614 4.546650 6.107118 26 C 5.236911 2.371300 3.619019 2.351410 2.971912 27 C 6.417846 3.623081 2.345834 2.644315 3.585699 28 C 7.574769 4.074994 1.341005 4.030286 4.588523 29 C 7.794423 3.615893 2.347044 4.940280 5.065957 30 C 6.857568 2.344731 3.605647 4.789937 4.649580 31 C 5.537861 1.354906 4.061304 3.675030 3.639861 32 H 8.034094 6.901150 6.642074 4.721645 3.120891 33 H 6.760406 3.395806 4.802950 4.210781 2.135760 34 H 4.205363 4.773924 5.746113 0.972757 3.140723 35 H 2.828369 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140602 10.644110 6.096374 6.852986 37 H 4.420620 8.617419 11.419635 6.632823 7.269959 38 H 6.775506 10.720857 12.782138 8.052005 8.784318 39 H 7.120268 9.737919 9.944877 5.875589 7.462988 40 H 4.914757 7.351037 8.118774 3.696926 5.610884 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827156 4.507285 2.583996 5.982534 6.027947 43 H 7.275880 2.555011 4.507107 5.755971 5.383194 44 H 4.111747 2.295065 6.112469 3.357627 2.080643 45 H 3.526785 3.830497 6.738974 2.718773 2.043214 46 H 4.207051 4.674918 5.559636 2.566786 5.119152 47 H 3.479372 4.404850 6.604568 3.910222 5.938444 48 H 4.615484 3.536419 4.889420 3.290639 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436820 6.405703 0.000000 9 N 9.177456 11.272461 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960082 0.000000 11 C 2.202878 1.318052 5.640466 11.335002 2.086254 12 C 2.428616 3.600622 3.343679 10.006084 3.468298 13 C 3.282239 4.354647 2.974711 10.029499 4.250828 14 C 4.603911 5.853077 2.480029 10.054714 5.700595 15 C 5.696965 6.841718 3.169460 10.357590 6.707053 16 C 4.717208 6.410198 1.300509 8.887024 5.976551 17 C 6.056526 8.053275 2.307886 7.753945 7.374206 18 C 5.254227 7.365544 1.381110 6.861773 6.557975 19 C 8.247698 10.398013 6.490366 1.157463 9.113820 20 C 5.635989 7.865969 2.466337 5.387514 6.860050 21 C 6.546168 8.797804 3.730683 4.830941 7.734430 22 C 7.268094 9.521965 4.876204 3.507835 8.350114 23 C 7.187018 9.399091 5.083942 2.596179 8.171454 24 C 6.365377 8.529377 4.251003 3.510837 7.343833 25 C 5.534588 7.720411 2.869712 4.834514 6.643777 26 C 3.992312 4.266897 4.441662 11.393033 4.587091 27 C 4.337156 4.297058 5.230356 11.618141 4.655452 28 C 5.409009 4.840135 6.579273 12.950011 5.483269 29 C 6.104364 5.325978 7.232530 14.005824 6.175507 30 C 5.864745 5.297526 6.688168 13.827663 6.123241 31 C 4.876345 4.788330 5.350249 12.582654 5.378707 32 H 2.098565 2.150842 6.344195 9.674608 1.080385 33 H 3.230979 2.148501 6.123958 12.272615 3.147721 34 H 3.130886 4.877384 2.023058 8.196997 4.237154 35 H 5.105588 6.117025 3.321581 10.946899 6.145491 36 H 6.932602 8.954725 3.349821 7.703172 8.239660 37 H 6.911674 9.119087 4.066201 5.637298 8.128168 38 H 8.099679 10.338038 5.836169 3.483492 9.153905 39 H 6.624454 8.674244 4.894678 3.489131 7.477857 40 H 5.118997 7.192621 2.519458 5.651795 6.197664 41 H 4.123085 4.345936 5.001585 10.847172 4.440241 42 H 7.042411 6.034608 8.308232 15.017957 6.986522 43 H 6.661948 5.989372 7.432219 14.714606 6.902755 44 H 3.259393 3.979992 4.039780 10.911136 4.128402 45 H 2.504564 4.191965 2.723091 9.139600 3.742410 46 H 5.560760 6.838818 2.974285 9.622581 6.552439 47 H 6.609012 7.846261 3.468894 10.533226 7.683286 48 H 6.028156 6.827842 4.174220 11.317467 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956592 2.519848 1.506411 2.483348 17 C 7.213125 4.763319 4.814475 3.913881 4.678574 18 C 6.663065 4.352667 4.273819 3.671171 4.347918 19 C 10.375035 8.932756 8.948895 8.928045 9.261660 20 C 7.379228 5.329548 5.293731 4.938769 5.480230 21 C 8.365610 6.359023 6.528084 6.144452 6.770239 22 C 9.247346 7.439746 7.599394 7.344419 7.884468 23 C 9.247086 7.634395 7.638520 7.541370 7.924488 24 C 8.364092 6.803409 6.618812 6.603727 6.863848 25 C 7.384396 5.606211 5.361136 5.240570 5.552992 26 C 3.205701 2.504700 1.524033 2.531523 3.010244 27 C 3.563772 3.561937 2.535709 3.626290 3.682864 28 C 4.200005 4.691984 3.806509 4.772755 4.695394 29 C 4.524839 5.047553 4.346576 5.123206 5.149160 30 C 4.242793 4.364588 3.842772 4.415540 4.690380 31 C 3.589839 3.090096 2.554055 3.111795 3.649895 32 H 3.129051 4.453272 5.177144 6.603829 7.549705 33 H 1.081621 2.862440 3.524232 4.819368 5.837321 34 H 4.268236 2.617542 1.931585 2.542245 3.114027 35 H 4.899234 2.769260 2.166084 1.093398 2.161027 36 H 8.139332 5.721716 5.872908 4.949941 5.678924 37 H 8.602102 6.501567 6.806658 6.302924 7.046977 38 H 10.085909 8.298515 8.558911 8.276393 8.866776 39 H 8.617478 7.270664 6.970677 7.085672 7.207279 40 H 6.830998 5.126524 4.649507 4.615091 4.773648 41 H 3.850621 3.808926 2.735909 3.877730 3.826518 42 H 5.347982 6.092032 5.429414 6.175790 6.119881 43 H 4.909750 5.041610 4.687472 5.084966 5.407192 44 H 2.750823 1.091679 2.187205 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183187 46 H 5.977164 4.191801 2.764450 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237670 5.764881 10.338652 6.787229 27 C 4.890996 7.260244 6.598827 10.626966 7.436417 28 C 6.141499 8.544424 7.948744 11.976805 8.818224 29 C 6.575618 8.973487 8.566963 12.993199 9.585393 30 C 5.852705 8.172983 7.947436 12.766196 9.097029 31 C 4.503403 6.807089 6.584410 11.502312 7.754230 32 H 6.765167 7.987409 7.079934 8.921732 7.171902 33 H 5.695446 7.607664 7.195569 11.282183 8.062645 34 H 2.528595 4.285033 3.268252 7.144374 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354898 9.899632 7.007736 42 H 7.641418 10.040514 9.645605 14.019815 10.659513 43 H 6.483963 8.708277 8.626725 13.635180 9.850061 44 H 3.354168 5.081539 4.947947 9.821587 6.066606 45 H 2.562937 3.917220 3.497398 8.054355 4.422372 46 H 2.755917 4.794818 4.180327 8.563315 5.076344 47 H 2.696833 4.495060 4.398512 9.429369 5.584017 48 H 3.437351 5.711754 5.402549 10.237550 6.526026 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095300 9.064664 7.974347 6.757400 27 C 8.753691 9.675559 9.449544 8.246406 7.150937 28 C 10.135475 11.061963 10.819598 9.598908 8.523078 29 C 10.860855 11.886313 11.773405 10.611637 9.455961 30 C 10.304105 11.426249 11.474095 10.408335 9.168033 31 C 8.939532 10.082260 10.184395 9.166570 7.897617 32 H 7.961470 8.409818 8.122345 7.342231 6.833012 33 H 9.074350 10.042601 10.102575 9.204866 8.143741 34 H 5.179019 6.061209 5.892631 4.777451 3.602351 35 H 6.795757 8.068048 8.396394 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346642 9.153977 8.794085 7.535907 6.541447 42 H 11.940594 12.956670 12.818196 11.637406 10.501595 43 H 11.006190 12.180327 12.314504 11.298483 10.026345 44 H 7.009808 8.170420 8.493591 7.737334 6.503334 45 H 5.354454 6.448468 6.740277 6.029069 4.845185 46 H 6.433722 7.419215 7.289199 6.132022 4.900386 47 H 6.785127 7.937611 8.078442 7.110138 5.798180 48 H 7.830431 8.931639 8.923152 7.811616 6.529225 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489724 6.288520 7.070881 7.125301 33 H 3.023680 3.474726 3.842832 3.850827 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061893 36 H 7.288561 8.333957 9.611410 10.006652 9.159543 37 H 8.325743 9.173674 10.536563 11.145119 10.464834 38 H 10.067709 10.692654 12.078851 12.871386 12.364743 39 H 8.216007 8.306835 9.612537 10.720266 10.656631 40 H 5.950254 6.228675 7.581886 8.567266 8.372368 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686730 6.108037 5.410791 46 H 3.350501 3.703015 4.814123 5.530154 5.300862 47 H 4.011209 4.738131 5.668115 6.001975 5.446019 48 H 2.670071 3.182463 3.949122 4.294570 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862877 4.853641 0.000000 35 H 2.791646 7.124064 4.752217 3.541858 0.000000 36 H 7.798274 8.806789 8.537943 5.323978 5.198300 37 H 9.082758 8.425499 9.243005 5.706008 6.799969 38 H 11.007771 9.174142 10.884084 7.083643 8.937508 39 H 9.486297 7.381363 9.486303 5.055300 8.092461 40 H 7.157364 6.448715 7.553586 2.814690 5.629189 41 H 3.371398 5.128034 4.042772 3.179069 4.515194 42 H 3.388392 7.834749 4.611962 6.934997 6.025916 43 H 2.133653 7.924420 3.976082 6.558098 4.528854 44 H 2.785123 5.162858 2.717446 3.615221 2.595564 45 H 4.093636 4.587897 3.808334 2.507210 3.089911 46 H 4.294055 7.284421 6.152555 2.665247 3.062199 47 H 4.448209 8.523814 6.767992 3.942093 2.518464 48 H 3.120803 7.771667 5.644175 3.757213 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879634 10.194099 7.491482 5.571807 42 H 11.069003 12.228261 13.945841 11.707577 9.593794 43 H 9.642456 11.080590 13.085186 11.601532 9.275517 44 H 5.970061 7.005054 8.972216 8.267493 6.075619 45 H 4.825242 5.458155 7.269068 6.604346 4.537450 46 H 5.807184 6.869183 8.447690 6.360243 4.012936 47 H 5.387681 6.975025 8.873100 7.526463 5.129219 48 H 6.709979 8.108905 9.924247 8.078614 5.685049 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550864 7.162899 6.057595 1.779488 0.000000 46 H 3.532092 6.495022 6.137267 4.755937 4.368286 47 H 4.903766 6.924684 6.030561 4.929584 4.843699 48 H 3.521081 5.198986 4.637151 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242011072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000020 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3495 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000004336 -0.000002133 2 9 -0.000001202 -0.000001895 -0.000000568 3 9 0.000001967 0.000004361 0.000001528 4 8 0.000000731 0.000001295 0.000000408 5 7 -0.000002886 0.000001150 0.000001328 6 7 -0.000002986 0.000001976 0.000001959 7 7 -0.000004216 0.000003219 0.000002795 8 7 0.000000783 -0.000001367 -0.000000937 9 7 0.000001267 0.000001608 0.000000427 10 6 -0.000003774 0.000003285 0.000002774 11 6 -0.000003520 0.000001890 0.000001966 12 6 -0.000002057 -0.000000426 0.000000413 13 6 -0.000000022 0.000000013 0.000000006 14 6 0.000000903 -0.000001577 -0.000001025 15 6 0.000002892 -0.000001203 -0.000001468 16 6 0.000000563 -0.000002216 -0.000001319 17 6 0.000000024 -0.000003898 -0.000001916 18 6 0.000000443 -0.000002287 -0.000001177 19 6 0.000001036 0.000001033 0.000000065 20 6 0.000000612 -0.000001428 -0.000000906 21 6 -0.000000142 -0.000002218 -0.000001023 22 6 0.000000080 -0.000001460 -0.000000717 23 6 0.000000976 0.000000132 -0.000000177 24 6 0.000001663 0.000000953 0.000000009 25 6 0.000001534 0.000000157 -0.000000366 26 6 0.000000236 0.000000649 0.000000230 27 6 0.000001011 0.000002256 0.000000797 28 6 0.000001173 0.000002799 0.000001036 29 6 0.000000561 0.000001838 0.000000712 30 6 -0.000000262 0.000000232 0.000000192 31 6 -0.000000386 -0.000000347 -0.000000022 32 1 -0.000004109 0.000004260 0.000003329 33 1 -0.000003522 0.000001315 0.000001760 34 1 0.000000700 0.000000872 0.000000210 35 1 0.000000333 -0.000002535 -0.000001323 36 1 -0.000000244 -0.000004905 -0.000002315 37 1 -0.000000882 -0.000003440 -0.000001415 38 1 -0.000000561 -0.000002044 -0.000000844 39 1 0.000002366 0.000002204 0.000000350 40 1 0.000002081 0.000000782 -0.000000258 41 1 0.000001508 0.000003056 0.000001025 42 1 0.000000703 0.000002332 0.000000920 43 1 -0.000000766 -0.000000592 -0.000000059 44 1 -0.000002643 -0.000001297 0.000000174 45 1 -0.000002212 -0.000000858 0.000000265 46 1 0.000003483 -0.000000220 -0.000001161 47 1 0.000003552 -0.000002306 -0.000002204 48 1 0.000003145 -0.000000809 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004905 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000027 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 63 DE= 1.55D-11 DEPred=-4.02D-11 R=-3.85D-01 Trust test=-3.85D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00156 0.00268 0.00314 0.00396 0.00689 Eigenvalues --- 0.00943 0.01013 0.01292 0.01426 0.01644 Eigenvalues --- 0.01648 0.01819 0.01906 0.02098 0.02103 Eigenvalues --- 0.02152 0.02162 0.02191 0.02199 0.02200 Eigenvalues --- 0.02209 0.02221 0.02226 0.02228 0.02236 Eigenvalues --- 0.02259 0.02263 0.02282 0.02298 0.02426 Eigenvalues --- 0.02484 0.02646 0.02855 0.03577 0.04607 Eigenvalues --- 0.04945 0.05041 0.05264 0.05504 0.05571 Eigenvalues --- 0.05678 0.05975 0.06504 0.06958 0.07259 Eigenvalues --- 0.07827 0.08226 0.08677 0.09498 0.12668 Eigenvalues --- 0.14935 0.15421 0.15882 0.15950 0.15992 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16021 0.16033 0.16081 0.16765 0.17588 Eigenvalues --- 0.18877 0.19612 0.21926 0.22030 0.22072 Eigenvalues --- 0.22807 0.22984 0.23439 0.23709 0.24129 Eigenvalues --- 0.24610 0.24779 0.24916 0.24956 0.24998 Eigenvalues --- 0.25244 0.25816 0.26000 0.26919 0.28264 Eigenvalues --- 0.28598 0.29282 0.29650 0.30787 0.32162 Eigenvalues --- 0.33111 0.33530 0.34325 0.34566 0.34604 Eigenvalues --- 0.34675 0.34764 0.35027 0.35391 0.35490 Eigenvalues --- 0.35513 0.35534 0.35554 0.35588 0.35725 Eigenvalues --- 0.35799 0.35885 0.36140 0.36458 0.37225 Eigenvalues --- 0.39046 0.39673 0.40360 0.42521 0.43008 Eigenvalues --- 0.43187 0.43951 0.45811 0.46018 0.46631 Eigenvalues --- 0.46793 0.46999 0.47506 0.47757 0.47813 Eigenvalues --- 0.48252 0.48930 0.50081 0.50831 0.52701 Eigenvalues --- 0.53490 0.53757 0.54454 0.56900 0.60030 Eigenvalues --- 0.65236 0.68042 1.30251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.46304655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80562 0.19438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 -0.00000 0.00000 -0.00000 1.91584 A22 1.93076 0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 0.00000 1.90440 A26 1.92540 0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 -0.00000 0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 0.00000 1.91496 A34 1.92653 0.00000 -0.00000 0.00000 -0.00000 1.92653 A35 1.92804 0.00000 -0.00000 0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 0.00000 2.13175 A41 2.16387 -0.00000 -0.00000 0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 -0.00000 0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 -0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 -0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 -0.00000 0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 0.00000 2.08094 A51 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 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D116 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D117 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.498427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929920 6.648874 2 9 0 -2.037570 10.789938 2.893225 3 9 0 2.327136 9.578274 -0.075646 4 8 0 1.106920 8.410598 4.411571 5 7 0 1.141261 11.148670 5.065996 6 7 0 2.166203 10.869310 5.895506 7 7 0 2.746631 12.497972 4.439405 8 7 0 -0.478319 7.356340 6.487917 9 7 0 3.707273 4.247048 12.059645 10 6 0 3.101871 11.703095 5.483603 11 6 0 1.508017 12.114909 4.202005 12 6 0 -0.087011 10.386185 5.128830 13 6 0 -0.047949 9.169277 4.169091 14 6 0 -1.327992 8.296895 4.356261 15 6 0 -1.292880 7.067521 3.438566 16 6 0 -1.457411 7.850998 5.789335 17 6 0 -2.195854 7.247645 8.025642 18 6 0 -0.874418 7.014066 7.765970 19 6 0 2.936633 4.718701 11.336195 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140612 6.390732 10.075611 22 6 0 0.781069 5.827109 10.943560 23 6 0 1.976457 5.303324 10.438316 24 6 0 2.241966 5.350222 9.066008 25 6 0 1.311255 5.912896 8.205221 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161511 9.374756 1.949900 28 6 0 1.245195 9.874593 0.659131 29 6 0 0.256637 10.669357 0.100957 30 6 0 -0.860706 10.970364 0.873274 31 6 0 -0.943755 10.468658 2.161023 32 1 0 4.072722 11.744252 5.955818 33 1 0 0.845893 12.498911 3.437782 34 1 0 1.017191 8.018945 5.297468 35 1 0 -2.197837 8.911696 4.109466 36 1 0 -2.752765 7.038203 8.926560 37 1 0 -1.053532 6.817897 10.477052 38 1 0 0.587998 5.797007 12.009901 39 1 0 3.171679 4.944662 8.683180 40 1 0 1.506370 5.947834 7.139670 41 1 0 1.959981 8.766587 2.354908 42 1 0 0.366801 11.039884 -0.911003 43 1 0 -1.666939 11.587386 0.494310 44 1 0 -0.928738 11.038040 4.887282 45 1 0 -0.183391 10.043590 6.160900 46 1 0 -0.398666 6.477200 3.647650 47 1 0 -2.175086 6.444808 3.602903 48 1 0 -1.273743 7.373825 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451607 3.867116 5.505354 2.815403 0.000000 6 N 5.960520 5.166401 6.111246 3.060950 1.347826 7 N 7.639472 5.310050 5.393171 4.404095 2.188708 8 N 2.556190 5.209862 7.475822 2.817029 4.361957 9 N 9.345987 12.642621 13.326366 9.087905 10.155192 10 C 7.238160 5.827329 6.001694 3.996201 2.079849 11 C 6.595553 4.004952 5.040215 3.731852 1.347073 12 C 4.076951 2.994265 5.793738 2.417205 1.447061 13 C 4.023604 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720599 3.835146 5.635430 2.917127 5.022883 16 C 1.736436 4.166701 7.190568 2.964317 4.260394 17 C 1.717912 6.238157 9.566615 5.032125 5.925694 18 C 2.540383 6.273258 8.849635 4.138598 5.333646 19 C 8.191568 11.527634 12.418416 8.057815 9.158781 20 C 3.985552 7.568803 9.580834 4.825054 6.040915 21 C 4.699343 8.633547 10.922372 6.141461 7.026907 22 C 6.073927 9.868246 11.742421 7.031890 7.936909 23 C 6.757824 10.155971 11.355244 6.836147 7.982948 24 C 6.292910 9.274060 10.072414 5.684894 7.129773 25 C 4.976891 7.950942 9.112616 4.546653 6.107125 26 C 5.236909 2.371300 3.619019 2.351410 2.971911 27 C 6.417845 3.623081 2.345834 2.644315 3.585698 28 C 7.574769 4.074994 1.341005 4.030286 4.588522 29 C 7.794422 3.615893 2.347044 4.940280 5.065956 30 C 6.857566 2.344731 3.605647 4.789937 4.649579 31 C 5.537859 1.354906 4.061304 3.675030 3.639860 32 H 8.034090 6.901149 6.642070 4.721645 3.120891 33 H 6.760399 3.395804 4.802955 4.210784 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140725 35 H 2.828369 2.243372 6.199586 3.356156 4.131414 36 H 2.455134 7.140599 10.644110 6.096373 6.852981 37 H 4.420621 8.617417 11.419633 6.632821 7.269955 38 H 6.775506 10.720856 12.782137 8.052004 8.784317 39 H 7.120267 9.737921 9.944881 5.875593 7.462999 40 H 4.914756 7.351039 8.118777 3.696931 5.610894 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827155 4.507285 2.583996 5.982534 6.027946 43 H 7.275878 2.555011 4.507107 5.755971 5.383193 44 H 4.111740 2.295066 6.112469 3.357627 2.080643 45 H 3.526780 3.830498 6.738974 2.718772 2.043214 46 H 4.207054 4.674919 5.559639 2.566786 5.119152 47 H 3.479378 4.404850 6.604569 3.910221 5.938444 48 H 4.615487 3.536421 4.889421 3.290638 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405707 0.000000 9 N 9.177464 11.272472 7.630926 0.000000 10 C 1.319218 1.359549 5.720200 9.960094 0.000000 11 C 2.202878 1.318052 5.640469 11.335010 2.086254 12 C 2.428617 3.600622 3.343680 10.006087 3.468298 13 C 3.282239 4.354648 2.974712 10.029500 4.250829 14 C 4.603911 5.853077 2.480029 10.054714 5.700595 15 C 5.696965 6.841719 3.169458 10.357586 6.707053 16 C 4.717209 6.410198 1.300509 8.887024 5.976552 17 C 6.056524 8.053272 2.307886 7.753945 7.374204 18 C 5.254229 7.365545 1.381110 6.861773 6.557977 19 C 8.247706 10.398022 6.490366 1.157463 9.113830 20 C 5.635993 7.865974 2.466337 5.387514 6.860054 21 C 6.546170 8.797805 3.730683 4.830940 7.734432 22 C 7.268097 9.521968 4.876204 3.507834 8.350118 23 C 7.187026 9.399099 5.083942 2.596179 8.171464 24 C 6.365388 8.529389 4.251003 3.510836 7.343846 25 C 5.534597 7.720421 2.869712 4.834514 6.643788 26 C 3.992310 4.266896 4.441663 11.393034 4.587090 27 C 4.337154 4.297059 5.230357 11.618142 4.655450 28 C 5.409006 4.840134 6.579274 12.950012 5.483266 29 C 6.104361 5.325977 7.232530 14.005825 6.175504 30 C 5.864743 5.297524 6.688169 13.827664 6.123239 31 C 4.876344 4.788328 5.350249 12.582655 5.378705 32 H 2.098565 2.150842 6.344200 9.674622 1.080385 33 H 3.230979 2.148501 6.123960 12.272622 3.147721 34 H 3.130888 4.877388 2.023058 8.196998 4.237157 35 H 5.105589 6.117025 3.321581 10.946899 6.145492 36 H 6.932599 8.954719 3.349821 7.703171 8.239656 37 H 6.911672 9.119083 4.066201 5.637298 8.128165 38 H 8.099681 10.338039 5.836169 3.483492 9.153907 39 H 6.624468 8.674260 4.894678 3.489131 7.477874 40 H 5.119009 7.192635 2.519458 5.651795 6.197679 41 H 4.123082 4.345938 5.001586 10.847173 4.440239 42 H 7.042408 6.034606 8.308233 15.017958 6.986519 43 H 6.661946 5.989369 7.432219 14.714607 6.902752 44 H 3.259394 3.979991 4.039780 10.911139 4.128402 45 H 2.504564 4.191965 2.723093 9.139603 3.742411 46 H 5.560759 6.838820 2.974281 9.622576 6.552440 47 H 6.609012 7.846262 3.468892 10.533222 7.683286 48 H 6.028155 6.827843 4.174218 11.317462 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956591 2.519848 1.506411 2.483348 17 C 7.213121 4.763315 4.814473 3.913881 4.678576 18 C 6.663065 4.352666 4.273818 3.671170 4.347918 19 C 10.375042 8.932759 8.948896 8.928044 9.261656 20 C 7.379231 5.329549 5.293732 4.938769 5.480228 21 C 8.365609 6.359022 6.528084 6.144452 6.770238 22 C 9.247348 7.439746 7.599394 7.344419 7.884467 23 C 9.247092 7.634398 7.638521 7.541369 7.924485 24 C 8.364102 6.803414 6.618814 6.603727 6.863844 25 C 7.384404 5.606215 5.361139 5.240570 5.552988 26 C 3.205702 2.504700 1.524033 2.531523 3.010245 27 C 3.563774 3.561936 2.535709 3.626290 3.682864 28 C 4.200007 4.691984 3.806509 4.772756 4.695395 29 C 4.524839 5.047553 4.346576 5.123206 5.149161 30 C 4.242792 4.364588 3.842772 4.415540 4.690382 31 C 3.589838 3.090096 2.554055 3.111795 3.649896 32 H 3.129051 4.453273 5.177144 6.603829 7.549705 33 H 1.081621 2.862440 3.524234 4.819369 5.837323 34 H 4.268239 2.617542 1.931585 2.542245 3.114025 35 H 4.899233 2.769261 2.166084 1.093398 2.161027 36 H 8.139326 5.721711 5.872906 4.949941 5.678926 37 H 8.602097 6.501563 6.806656 6.302924 7.046977 38 H 10.085909 8.298514 8.558910 8.276392 8.866775 39 H 8.617491 7.270671 6.970681 7.085672 7.207274 40 H 6.831010 5.126530 4.649511 4.615091 4.773643 41 H 3.850623 3.808926 2.735909 3.877730 3.826518 42 H 5.347982 6.092032 5.429414 6.175790 6.119882 43 H 4.909748 5.041610 4.687472 5.084966 5.407194 44 H 2.750822 1.091679 2.187204 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760032 4.183187 46 H 5.977166 4.191800 2.764450 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764881 10.338653 6.787229 27 C 4.890996 7.260244 6.598828 10.626967 7.436417 28 C 6.141499 8.544423 7.948744 11.976806 8.818225 29 C 6.575618 8.973486 8.566963 12.993201 9.585394 30 C 5.852705 8.172982 7.947436 12.766197 9.097029 31 C 4.503402 6.807087 6.584409 11.502313 7.754231 32 H 6.765169 7.987408 7.079936 8.921744 7.171908 33 H 5.695445 7.607659 7.195568 11.282189 8.062647 34 H 2.528595 4.285032 3.268252 7.144375 3.860615 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354898 9.899633 7.007736 42 H 7.641418 10.040513 9.645605 14.019816 10.659513 43 H 6.483963 8.708275 8.626724 13.635182 9.850061 44 H 3.354166 5.081533 4.947945 9.821590 6.066606 45 H 2.562937 3.917215 3.497396 8.054357 4.422372 46 H 2.755917 4.794819 4.180326 8.563309 5.076341 47 H 2.696833 4.495064 4.398512 9.429364 5.584016 48 H 3.437351 5.711756 5.402549 10.237546 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064665 7.974349 6.757402 27 C 8.753690 9.675559 9.449545 8.246408 7.150940 28 C 10.135475 11.061963 10.819599 9.598910 8.523080 29 C 10.860854 11.886313 11.773406 10.611639 9.455963 30 C 10.304105 11.426249 11.474096 10.408337 9.168034 31 C 8.939532 10.082260 10.184396 9.166572 7.897619 32 H 7.961473 8.409823 8.122356 7.342246 6.833025 33 H 9.074349 10.042602 10.102581 9.204874 8.143748 34 H 5.179019 6.061209 5.892632 4.777453 3.602353 35 H 6.795757 8.068048 8.396394 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153977 8.794086 7.535909 6.541449 42 H 11.940593 12.956670 12.818197 11.637408 10.501597 43 H 11.006189 12.180326 12.314505 11.298485 10.026347 44 H 7.009806 8.170419 8.493593 7.737338 6.503338 45 H 5.354453 6.448467 6.740279 6.029073 4.845189 46 H 6.433720 7.419211 7.289194 6.132017 4.900381 47 H 6.785127 7.937609 8.078438 7.110133 5.798175 48 H 7.830430 8.931637 8.923148 7.811612 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489721 6.288516 7.070877 7.125298 33 H 3.023683 3.474730 3.842836 3.850830 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061893 36 H 7.288559 8.333956 9.611409 10.006651 9.159542 37 H 8.325741 9.173672 10.536561 11.145117 10.464833 38 H 10.067708 10.692653 12.078850 12.871385 12.364742 39 H 8.216010 8.306839 9.612541 10.720269 10.656634 40 H 5.950257 6.228679 7.581889 8.567269 8.372370 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894575 4.944689 4.015155 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350503 3.703017 4.814126 5.530157 5.300864 47 H 4.011209 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182463 3.949123 4.294571 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862880 4.853645 0.000000 35 H 2.791645 7.124065 4.752216 3.541858 0.000000 36 H 7.798272 8.806786 8.537936 5.323978 5.198300 37 H 9.082756 8.425498 9.243001 5.706006 6.799969 38 H 11.007770 9.174145 10.884083 7.083642 8.937508 39 H 9.486300 7.381382 9.486315 5.055303 8.092461 40 H 7.157367 6.448731 7.553597 2.814695 5.629189 41 H 3.371398 5.128032 4.042777 3.179069 4.515194 42 H 3.388392 7.834744 4.611965 6.934997 6.025916 43 H 2.133653 7.924417 3.976082 6.558098 4.528854 44 H 2.785123 5.162858 2.717445 3.615222 2.595563 45 H 4.093636 4.587898 3.808333 2.507210 3.089912 46 H 4.294057 7.284421 6.152558 2.665245 3.062199 47 H 4.448209 8.523814 6.767993 3.942092 2.518464 48 H 3.120804 7.771665 5.644178 3.757210 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879632 10.194098 7.491485 5.571811 42 H 11.069002 12.228259 13.945840 11.707580 9.593797 43 H 9.642454 11.080588 13.085185 11.601535 9.275519 44 H 5.970054 7.005049 8.972214 8.267498 6.075624 45 H 4.825237 5.458151 7.269066 6.604352 4.537456 46 H 5.807186 6.869182 8.447688 6.360237 4.012929 47 H 5.387685 6.975027 8.873100 7.526457 5.129212 48 H 6.709981 8.108905 9.924245 8.078609 5.685044 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532094 6.495024 6.137269 4.755936 4.368285 47 H 4.903766 6.924685 6.030561 4.929583 4.843700 48 H 3.521080 5.198987 4.637153 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241670743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2695 2629. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 -0.000004398 -0.000002163 2 9 -0.000001187 -0.000001887 -0.000000559 3 9 0.000001952 0.000004345 0.000001519 4 8 0.000000730 0.000001283 0.000000389 5 7 -0.000002972 0.000001241 0.000001278 6 7 -0.000002955 0.000001978 0.000002088 7 7 -0.000004277 0.000003158 0.000002765 8 7 0.000000833 -0.000001218 -0.000000962 9 7 0.000001289 0.000001647 0.000000443 10 6 -0.000003755 0.000003284 0.000002733 11 6 -0.000003406 0.000001906 0.000001910 12 6 -0.000002125 -0.000000450 0.000000426 13 6 -0.000000009 0.000000027 -0.000000014 14 6 0.000000913 -0.000001548 -0.000000977 15 6 0.000002891 -0.000001207 -0.000001477 16 6 0.000000503 -0.000002210 -0.000001351 17 6 -0.000000008 -0.000003967 -0.000001971 18 6 0.000000414 -0.000002310 -0.000001063 19 6 0.000000914 0.000001071 -0.000000045 20 6 0.000000623 -0.000001430 -0.000000940 21 6 -0.000000154 -0.000002275 -0.000000983 22 6 0.000000163 -0.000001540 -0.000000753 23 6 0.000001018 0.000000122 -0.000000153 24 6 0.000001671 0.000001000 0.000000129 25 6 0.000001578 0.000000167 -0.000000346 26 6 0.000000253 0.000000642 0.000000228 27 6 0.000000978 0.000002248 0.000000803 28 6 0.000001184 0.000002794 0.000001045 29 6 0.000000570 0.000001838 0.000000707 30 6 -0.000000264 0.000000252 0.000000199 31 6 -0.000000379 -0.000000356 0.000000003 32 1 -0.000004116 0.000004251 0.000003332 33 1 -0.000003507 0.000001290 0.000001782 34 1 0.000000707 0.000000872 0.000000221 35 1 0.000000342 -0.000002536 -0.000001319 36 1 -0.000000248 -0.000004935 -0.000002318 37 1 -0.000000916 -0.000003470 -0.000001421 38 1 -0.000000586 -0.000002064 -0.000000871 39 1 0.000002363 0.000002255 0.000000347 40 1 0.000002091 0.000000811 -0.000000272 41 1 0.000001500 0.000003047 0.000001015 42 1 0.000000702 0.000002334 0.000000918 43 1 -0.000000760 -0.000000579 -0.000000059 44 1 -0.000002626 -0.000001288 0.000000182 45 1 -0.000002201 -0.000000858 0.000000259 46 1 0.000003478 -0.000000221 -0.000001168 47 1 0.000003550 -0.000002311 -0.000002204 48 1 0.000003141 -0.000000807 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004935 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000072 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 64 DE= -1.00D-11 DEPred=-2.50D-12 R= 4.00D+00 Trust test= 4.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00059 0.00280 0.00316 0.00399 0.00683 Eigenvalues --- 0.01003 0.01095 0.01288 0.01442 0.01640 Eigenvalues --- 0.01648 0.01817 0.01906 0.02092 0.02102 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02204 Eigenvalues --- 0.02208 0.02221 0.02226 0.02227 0.02236 Eigenvalues --- 0.02257 0.02263 0.02283 0.02304 0.02443 Eigenvalues --- 0.02487 0.02651 0.02890 0.03599 0.04575 Eigenvalues --- 0.04935 0.05022 0.05313 0.05532 0.05576 Eigenvalues --- 0.05679 0.05989 0.06505 0.07012 0.07763 Eigenvalues --- 0.08083 0.08215 0.08750 0.09543 0.12719 Eigenvalues --- 0.15370 0.15384 0.15883 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16009 Eigenvalues --- 0.16029 0.16056 0.16115 0.16815 0.17579 Eigenvalues --- 0.18876 0.20057 0.21946 0.21993 0.22125 Eigenvalues --- 0.22764 0.23013 0.23423 0.23732 0.24237 Eigenvalues --- 0.24617 0.24836 0.24930 0.24988 0.24996 Eigenvalues --- 0.25293 0.25907 0.26213 0.27366 0.28212 Eigenvalues --- 0.28887 0.29420 0.29647 0.30990 0.32600 Eigenvalues --- 0.33261 0.33741 0.34144 0.34537 0.34635 Eigenvalues --- 0.34720 0.34774 0.35043 0.35423 0.35489 Eigenvalues --- 0.35504 0.35541 0.35577 0.35616 0.35713 Eigenvalues --- 0.35834 0.35910 0.36215 0.36403 0.37412 Eigenvalues --- 0.38978 0.39362 0.40361 0.42503 0.42863 Eigenvalues --- 0.43127 0.44294 0.45817 0.46033 0.46690 Eigenvalues --- 0.46960 0.47301 0.47504 0.47852 0.48005 Eigenvalues --- 0.48496 0.48993 0.50076 0.50877 0.53102 Eigenvalues --- 0.53710 0.53745 0.54464 0.57177 0.60215 Eigenvalues --- 0.65179 0.68831 1.30305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.08291422D-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: 0.26185 0.73815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.594182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929918 6.648874 2 9 0 -2.037570 10.789939 2.893225 3 9 0 2.327134 9.578272 -0.075646 4 8 0 1.106919 8.410598 4.411571 5 7 0 1.141262 11.148671 5.065996 6 7 0 2.166202 10.869312 5.895510 7 7 0 2.746635 12.497967 4.439404 8 7 0 -0.478320 7.356342 6.487917 9 7 0 3.707274 4.247050 12.059644 10 6 0 3.101872 11.703094 5.483606 11 6 0 1.508021 12.114905 4.202003 12 6 0 -0.087012 10.386186 5.128830 13 6 0 -0.047949 9.169278 4.169091 14 6 0 -1.327993 8.296896 4.356262 15 6 0 -1.292881 7.067523 3.438567 16 6 0 -1.457411 7.850999 5.789335 17 6 0 -2.195855 7.247643 8.025642 18 6 0 -0.874419 7.014066 7.765970 19 6 0 2.936634 4.718702 11.336194 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140614 6.390728 10.075610 22 6 0 0.781068 5.827105 10.943559 23 6 0 1.976458 5.303324 10.438316 24 6 0 2.241969 5.350227 9.066009 25 6 0 1.311257 5.912900 8.205222 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161510 9.374755 1.949900 28 6 0 1.245194 9.874591 0.659130 29 6 0 0.256637 10.669356 0.100957 30 6 0 -0.860706 10.970363 0.873273 31 6 0 -0.943755 10.468659 2.161023 32 1 0 4.072721 11.744251 5.955824 33 1 0 0.845900 12.498905 3.437776 34 1 0 1.017191 8.018946 5.297469 35 1 0 -2.197837 8.911698 4.109467 36 1 0 -2.752766 7.038199 8.926560 37 1 0 -1.053536 6.817889 10.477052 38 1 0 0.587996 5.797000 12.009900 39 1 0 3.171683 4.944670 8.683181 40 1 0 1.506373 5.947841 7.139671 41 1 0 1.959980 8.766586 2.354908 42 1 0 0.366800 11.039882 -0.911004 43 1 0 -1.666939 11.587386 0.494310 44 1 0 -0.928737 11.038042 4.887281 45 1 0 -0.183392 10.043592 6.160900 46 1 0 -0.398668 6.477201 3.647649 47 1 0 -2.175087 6.444810 3.602904 48 1 0 -1.273746 7.373827 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451610 3.867117 5.505354 2.815402 0.000000 6 N 5.960521 5.166402 6.111251 3.060952 1.347826 7 N 7.639475 5.310052 5.393170 4.404092 2.188708 8 N 2.556190 5.209862 7.475822 2.817029 4.361956 9 N 9.345987 12.642621 13.326364 9.087904 10.155191 10 C 7.238161 5.827331 6.001698 3.996201 2.079849 11 C 6.595556 4.004953 5.040212 3.731848 1.347073 12 C 4.076953 2.994265 5.793738 2.417205 1.447062 13 C 4.023605 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438193 3.838432 15 C 3.720597 3.835145 5.635429 2.917128 5.022883 16 C 1.736436 4.166702 7.190568 2.964317 4.260394 17 C 1.717912 6.238158 9.566615 5.032126 5.925696 18 C 2.540383 6.273259 8.849635 4.138598 5.333647 19 C 8.191569 11.527634 12.418414 8.057814 9.158780 20 C 3.985553 7.568803 9.580833 4.825053 6.040915 21 C 4.699343 8.633548 10.922373 6.141462 7.026910 22 C 6.073927 9.868248 11.742421 7.031890 7.936911 23 C 6.757824 10.155971 11.355243 6.836147 7.982947 24 C 6.292910 9.274059 10.072411 5.684892 7.129769 25 C 4.976891 7.950941 9.112614 4.546651 6.107121 26 C 5.236910 2.371300 3.619019 2.351410 2.971912 27 C 6.417846 3.623081 2.345834 2.644315 3.585699 28 C 7.574769 4.074994 1.341005 4.030286 4.588523 29 C 7.794423 3.615893 2.347044 4.940280 5.065957 30 C 6.857567 2.344731 3.605647 4.789937 4.649580 31 C 5.537860 1.354906 4.061304 3.675030 3.639860 32 H 8.034091 6.901151 6.642076 4.721646 3.120891 33 H 6.760403 3.395806 4.802947 4.210779 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140601 10.644109 6.096374 6.852984 37 H 4.420621 8.617420 11.419635 6.632823 7.269961 38 H 6.775506 10.720858 12.782138 8.052005 8.784321 39 H 7.120267 9.737919 9.944877 5.875590 7.462993 40 H 4.914757 7.351037 8.118773 3.696926 5.610888 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827155 4.507285 2.583996 5.982534 6.027947 43 H 7.275879 2.555011 4.507107 5.755971 5.383194 44 H 4.111744 2.295065 6.112469 3.357627 2.080643 45 H 3.526782 3.830497 6.738974 2.718772 2.043214 46 H 4.207052 4.674918 5.559637 2.566787 5.119152 47 H 3.479375 4.404850 6.604568 3.910222 5.938444 48 H 4.615486 3.536419 4.889420 3.290639 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436823 6.405705 0.000000 9 N 9.177462 11.272467 7.630926 0.000000 10 C 1.319218 1.359549 5.720198 9.960089 0.000000 11 C 2.202878 1.318052 5.640468 11.335007 2.086254 12 C 2.428617 3.600622 3.343680 10.006087 3.468298 13 C 3.282240 4.354647 2.974712 10.029499 4.250829 14 C 4.603911 5.853076 2.480029 10.054714 5.700595 15 C 5.696966 6.841718 3.169458 10.357586 6.707053 16 C 4.717208 6.410198 1.300509 8.887024 5.976551 17 C 6.056524 8.053273 2.307886 7.753945 7.374205 18 C 5.254228 7.365545 1.381110 6.861773 6.557976 19 C 8.247704 10.398018 6.490366 1.157463 9.113826 20 C 5.635991 7.865972 2.466337 5.387514 6.860052 21 C 6.546171 8.797807 3.730683 4.830940 7.734433 22 C 7.268098 9.521969 4.876204 3.507834 8.350118 23 C 7.187024 9.399096 5.083942 2.596179 8.171460 24 C 6.365383 8.529382 4.251003 3.510836 7.343839 25 C 5.534593 7.720415 2.869712 4.834514 6.643782 26 C 3.992313 4.266896 4.441662 11.393033 4.587092 27 C 4.337158 4.297058 5.230356 11.618141 4.655453 28 C 5.409010 4.840134 6.579273 12.950010 5.483270 29 C 6.104365 5.325978 7.232530 14.005824 6.175508 30 C 5.864746 5.297525 6.688168 13.827663 6.123242 31 C 4.876346 4.788330 5.350249 12.582655 5.378707 32 H 2.098565 2.150842 6.344198 9.674616 1.080385 33 H 3.230979 2.148501 6.123959 12.272619 3.147721 34 H 3.130889 4.877385 2.023058 8.196998 4.237156 35 H 5.105589 6.117025 3.321581 10.946899 6.145492 36 H 6.932599 8.954722 3.349821 7.703172 8.239657 37 H 6.911676 9.119089 4.066202 5.637298 8.128169 38 H 8.099683 10.338042 5.836169 3.483492 9.153908 39 H 6.624461 8.674250 4.894677 3.489131 7.477864 40 H 5.119002 7.192624 2.519457 5.651795 6.197669 41 H 4.123086 4.345936 5.001585 10.847172 4.440242 42 H 7.042412 6.034608 8.308232 15.017957 6.986523 43 H 6.661949 5.989371 7.432219 14.714607 6.902755 44 H 3.259393 3.979992 4.039781 10.911140 4.128402 45 H 2.504563 4.191965 2.723093 9.139604 3.742410 46 H 5.560762 6.838818 2.974283 9.622577 6.552440 47 H 6.609013 7.846260 3.468892 10.533222 7.683287 48 H 6.028158 6.827842 4.174218 11.317463 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483348 17 C 7.213124 4.763317 4.814474 3.913881 4.678575 18 C 6.663066 4.352668 4.273819 3.671170 4.347918 19 C 10.375040 8.932759 8.948896 8.928044 9.261657 20 C 7.379230 5.329550 5.293732 4.938769 5.480229 21 C 8.365612 6.359025 6.528085 6.144452 6.770238 22 C 9.247350 7.439749 7.599395 7.344419 7.884467 23 C 9.247090 7.634398 7.638521 7.541369 7.924485 24 C 8.364096 6.803412 6.618813 6.603726 6.863845 25 C 7.384399 5.606214 5.361137 5.240570 5.552989 26 C 3.205700 2.504700 1.524033 2.531523 3.010244 27 C 3.563771 3.561937 2.535709 3.626290 3.682864 28 C 4.200004 4.691984 3.806509 4.772755 4.695394 29 C 4.524838 5.047553 4.346576 5.123206 5.149160 30 C 4.242792 4.364588 3.842772 4.415540 4.690381 31 C 3.589838 3.090096 2.554055 3.111794 3.649895 32 H 3.129051 4.453273 5.177145 6.603830 7.549706 33 H 1.081621 2.862441 3.524231 4.819367 5.837320 34 H 4.268236 2.617542 1.931585 2.542245 3.114026 35 H 4.899233 2.769260 2.166084 1.093398 2.161027 36 H 8.139330 5.721714 5.872907 4.949941 5.678925 37 H 8.602104 6.501568 6.806658 6.302924 7.046976 38 H 10.085913 8.298518 8.558912 8.276393 8.866775 39 H 8.617482 7.270667 6.970678 7.085671 7.207275 40 H 6.831001 5.126526 4.649507 4.615090 4.773645 41 H 3.850619 3.808926 2.735909 3.877730 3.826518 42 H 5.347981 6.092032 5.429414 6.175790 6.119881 43 H 4.909749 5.041609 4.687472 5.084966 5.407192 44 H 2.750824 1.091679 2.187204 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183187 46 H 5.977163 4.191801 2.764450 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787797 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237670 5.764881 10.338652 6.787229 27 C 4.890996 7.260244 6.598827 10.626966 7.436417 28 C 6.141498 8.544423 7.948744 11.976805 8.818224 29 C 6.575617 8.973487 8.566963 12.993200 9.585393 30 C 5.852705 8.172982 7.947436 12.766197 9.097030 31 C 4.503403 6.807088 6.584410 11.502313 7.754231 32 H 6.765168 7.987407 7.079935 8.921739 7.171905 33 H 5.695445 7.607663 7.195569 11.282187 8.062647 34 H 2.528595 4.285032 3.268252 7.144374 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354898 9.899632 7.007735 42 H 7.641418 10.040513 9.645605 14.019815 10.659513 43 H 6.483963 8.708276 8.626725 13.635181 9.850062 44 H 3.354168 5.081537 4.947948 9.821591 6.066608 45 H 2.562937 3.917218 3.497398 8.054358 4.422374 46 H 2.755917 4.794818 4.180326 8.563311 5.076342 47 H 2.696833 4.495062 4.398512 9.429365 5.584015 48 H 3.437351 5.711755 5.402549 10.237547 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064665 7.974347 6.757400 27 C 8.753691 9.675560 9.449544 8.246406 7.150937 28 C 10.135476 11.061963 10.819598 9.598908 8.523078 29 C 10.860855 11.886314 11.773406 10.611637 9.455961 30 C 10.304106 11.426250 11.474096 10.408335 9.168033 31 C 8.939533 10.082261 10.184395 9.166571 7.897617 32 H 7.961473 8.409822 8.122352 7.342238 6.833018 33 H 9.074353 10.042604 10.102579 9.204869 8.143743 34 H 5.179020 6.061209 5.892632 4.777451 3.602351 35 H 6.795758 8.068048 8.396394 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346642 9.153977 8.794085 7.535907 6.541447 42 H 11.940594 12.956671 12.818196 11.637406 10.501595 43 H 11.006191 12.180328 12.314505 11.298484 10.026345 44 H 7.009810 8.170423 8.493594 7.737337 6.503337 45 H 5.354456 6.448471 6.740280 6.029072 4.845188 46 H 6.433720 7.419212 7.289195 6.132019 4.900382 47 H 6.785126 7.937608 8.078438 7.110134 5.798177 48 H 7.830430 8.931637 8.923149 7.811613 6.529222 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489725 6.288521 7.070882 7.125302 33 H 3.023678 3.474723 3.842829 3.850824 3.438840 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061893 36 H 7.288560 8.333956 9.611410 10.006651 9.159543 37 H 8.325743 9.173674 10.536563 11.145120 10.464835 38 H 10.067710 10.692654 12.078851 12.871387 12.364744 39 H 8.216007 8.306835 9.612537 10.720266 10.656632 40 H 5.950254 6.228675 7.581886 8.567266 8.372367 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350501 3.703015 4.814124 5.530155 5.300863 47 H 4.011209 4.738131 5.668115 6.001975 5.446019 48 H 2.670071 3.182463 3.949122 4.294570 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862879 4.853641 0.000000 35 H 2.791646 7.124065 4.752216 3.541858 0.000000 36 H 7.798273 8.806786 8.537941 5.323978 5.198300 37 H 9.082759 8.425500 9.243008 5.706008 6.799970 38 H 11.007772 9.174146 10.884088 7.083643 8.937508 39 H 9.486297 7.381372 9.486306 5.055300 8.092461 40 H 7.157364 6.448721 7.553588 2.814691 5.629188 41 H 3.371398 5.128036 4.042770 3.179069 4.515194 42 H 3.388392 7.834750 4.611960 6.934997 6.025916 43 H 2.133653 7.924421 3.976081 6.558098 4.528854 44 H 2.785123 5.162858 2.717447 3.615222 2.595564 45 H 4.093636 4.587897 3.808334 2.507210 3.089911 46 H 4.294055 7.284422 6.152554 2.665246 3.062199 47 H 4.448209 8.523815 6.767991 3.942092 2.518464 48 H 3.120803 7.771668 5.644173 3.757212 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879634 10.194099 7.491481 5.571807 42 H 11.069002 12.228262 13.945842 11.707577 9.593793 43 H 9.642456 11.080591 13.085187 11.601532 9.275516 44 H 5.970058 7.005056 8.972219 8.267496 6.075621 45 H 4.825240 5.458157 7.269071 6.604350 4.537452 46 H 5.807185 6.869182 8.447688 6.360239 4.012932 47 H 5.387683 6.975024 8.873098 7.526459 5.129215 48 H 6.709980 8.108905 9.924245 8.078610 5.685046 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550864 7.162899 6.057595 1.779488 0.000000 46 H 3.532093 6.495022 6.137267 4.755937 4.368286 47 H 4.903766 6.924684 6.030561 4.929584 4.843700 48 H 3.521080 5.198986 4.637151 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241770432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000002 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2562. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2587 2497. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000004346 -0.000002116 2 9 -0.000001211 -0.000001892 -0.000000559 3 9 0.000001961 0.000004361 0.000001535 4 8 0.000000744 0.000001287 0.000000405 5 7 -0.000002898 0.000001053 0.000001431 6 7 -0.000003030 0.000001988 0.000001842 7 7 -0.000004080 0.000003254 0.000002849 8 7 0.000000813 -0.000001355 -0.000000865 9 7 0.000001256 0.000001630 0.000000420 10 6 -0.000003799 0.000003296 0.000002734 11 6 -0.000003568 0.000001848 0.000002034 12 6 -0.000001982 -0.000000358 0.000000422 13 6 -0.000000032 -0.000000011 0.000000026 14 6 0.000000919 -0.000001560 -0.000001057 15 6 0.000002879 -0.000001203 -0.000001464 16 6 0.000000617 -0.000002267 -0.000001251 17 6 0.000000041 -0.000003926 -0.000001921 18 6 0.000000462 -0.000002260 -0.000001272 19 6 0.000001231 0.000000899 0.000000243 20 6 0.000000588 -0.000001425 -0.000000878 21 6 -0.000000160 -0.000002199 -0.000001076 22 6 -0.000000087 -0.000001377 -0.000000673 23 6 0.000000922 0.000000169 -0.000000224 24 6 0.000001688 0.000000963 -0.000000165 25 6 0.000001479 0.000000181 -0.000000404 26 6 0.000000221 0.000000648 0.000000236 27 6 0.000001027 0.000002244 0.000000787 28 6 0.000001172 0.000002815 0.000001002 29 6 0.000000553 0.000001834 0.000000732 30 6 -0.000000243 0.000000228 0.000000189 31 6 -0.000000397 -0.000000328 -0.000000060 32 1 -0.000004114 0.000004253 0.000003317 33 1 -0.000003570 0.000001358 0.000001710 34 1 0.000000685 0.000000874 0.000000209 35 1 0.000000325 -0.000002522 -0.000001333 36 1 -0.000000244 -0.000004905 -0.000002327 37 1 -0.000000862 -0.000003455 -0.000001417 38 1 -0.000000550 -0.000002055 -0.000000802 39 1 0.000002409 0.000002189 0.000000354 40 1 0.000002085 0.000000777 -0.000000234 41 1 0.000001512 0.000003044 0.000001030 42 1 0.000000705 0.000002333 0.000000925 43 1 -0.000000761 -0.000000589 -0.000000054 44 1 -0.000002664 -0.000001295 0.000000175 45 1 -0.000002221 -0.000000868 0.000000254 46 1 0.000003493 -0.000000222 -0.000001154 47 1 0.000003554 -0.000002306 -0.000002204 48 1 0.000003145 -0.000000805 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004905 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000028 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 65 DE= 6.82D-12 DEPred=-5.59D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00288 0.00341 0.00394 0.00680 Eigenvalues --- 0.00940 0.01010 0.01293 0.01423 0.01643 Eigenvalues --- 0.01654 0.01818 0.01906 0.02095 0.02102 Eigenvalues --- 0.02152 0.02162 0.02191 0.02199 0.02199 Eigenvalues --- 0.02209 0.02221 0.02227 0.02228 0.02237 Eigenvalues --- 0.02260 0.02262 0.02283 0.02299 0.02422 Eigenvalues --- 0.02483 0.02651 0.02856 0.03576 0.04608 Eigenvalues --- 0.04940 0.05033 0.05290 0.05507 0.05573 Eigenvalues --- 0.05678 0.05977 0.06498 0.06984 0.07221 Eigenvalues --- 0.07854 0.08232 0.08672 0.09494 0.12656 Eigenvalues --- 0.14860 0.15390 0.15882 0.15952 0.15993 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16009 Eigenvalues --- 0.16019 0.16032 0.16091 0.16765 0.17517 Eigenvalues --- 0.18872 0.19630 0.21934 0.21989 0.22038 Eigenvalues --- 0.22761 0.22968 0.23434 0.23717 0.24095 Eigenvalues --- 0.24612 0.24790 0.24921 0.24967 0.24998 Eigenvalues --- 0.25262 0.25826 0.26006 0.26929 0.28340 Eigenvalues --- 0.28649 0.29263 0.29646 0.30827 0.32322 Eigenvalues --- 0.33157 0.33520 0.33848 0.34532 0.34606 Eigenvalues --- 0.34672 0.34769 0.35024 0.35392 0.35489 Eigenvalues --- 0.35503 0.35543 0.35571 0.35588 0.35722 Eigenvalues --- 0.35812 0.35893 0.36175 0.36278 0.37176 Eigenvalues --- 0.39027 0.39386 0.40464 0.42529 0.43035 Eigenvalues --- 0.43239 0.43941 0.45816 0.45969 0.46628 Eigenvalues --- 0.46898 0.46993 0.47480 0.47752 0.47844 Eigenvalues --- 0.48273 0.49007 0.50108 0.50855 0.52683 Eigenvalues --- 0.53559 0.53860 0.54396 0.56870 0.59928 Eigenvalues --- 0.65115 0.67738 1.30205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.37185257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83711 0.16289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 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0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.031282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964124 7.929909 6.648870 2 9 0 -2.037567 10.789941 2.893229 3 9 0 2.327134 9.578277 -0.075647 4 8 0 1.106919 8.410592 4.411567 5 7 0 1.141265 11.148665 5.065996 6 7 0 2.166211 10.869300 5.895499 7 7 0 2.746632 12.497971 4.439405 8 7 0 -0.478320 7.356340 6.487916 9 7 0 3.707275 4.247062 12.059650 10 6 0 3.101877 11.703087 5.483597 11 6 0 1.508016 12.114910 4.202010 12 6 0 -0.087008 10.386180 5.128832 13 6 0 -0.047949 9.169274 4.169090 14 6 0 -1.327993 8.296894 4.356260 15 6 0 -1.292883 7.067521 3.438563 16 6 0 -1.457412 7.850995 5.789333 17 6 0 -2.195857 7.247636 8.025638 18 6 0 -0.874420 7.014063 7.765968 19 6 0 2.936634 4.718711 11.336199 20 6 0 0.109127 6.433436 8.698339 21 6 0 -0.140614 6.390733 10.075610 22 6 0 0.781068 5.827113 10.943561 23 6 0 1.976457 5.303330 10.438319 24 6 0 2.241968 5.350227 9.066011 25 6 0 1.311256 5.912898 8.205223 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161510 9.374756 1.949900 28 6 0 1.245194 9.874595 0.659131 29 6 0 0.256637 10.669362 0.100959 30 6 0 -0.860705 10.970369 0.873277 31 6 0 -0.943754 10.468661 2.161025 32 1 0 4.072730 11.744240 5.955807 33 1 0 0.845888 12.498916 3.437792 34 1 0 1.017192 8.018941 5.297465 35 1 0 -2.197837 8.911697 4.109466 36 1 0 -2.752769 7.038190 8.926555 37 1 0 -1.053536 6.817896 10.477050 38 1 0 0.587996 5.797012 12.009902 39 1 0 3.171682 4.944669 8.683184 40 1 0 1.506371 5.947835 7.139672 41 1 0 1.959979 8.766585 2.354906 42 1 0 0.366801 11.039891 -0.911000 43 1 0 -1.666938 11.587394 0.494316 44 1 0 -0.928734 11.038037 4.887287 45 1 0 -0.183386 10.043584 6.160902 46 1 0 -0.398670 6.477198 3.647645 47 1 0 -2.175090 6.444810 3.602900 48 1 0 -1.273746 7.373827 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810730 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670114 4.225452 4.794528 0.000000 5 N 5.451614 3.867114 5.505352 2.815405 0.000000 6 N 5.960530 5.166399 6.111237 3.060947 1.347826 7 N 7.639479 5.310046 5.393171 4.404100 2.188708 8 N 2.556190 5.209860 7.475823 2.817029 4.361954 9 N 9.345987 12.642617 13.326368 9.087904 10.155183 10 C 7.238169 5.827326 6.001686 3.996202 2.079849 11 C 6.595558 4.004948 5.040219 3.731858 1.347073 12 C 4.076957 2.994265 5.793737 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720595 3.835147 5.635431 2.917126 5.022883 16 C 1.736436 4.166701 7.190569 2.964318 4.260395 17 C 1.717912 6.238157 9.566617 5.032127 5.925698 18 C 2.540383 6.273257 8.849636 4.138599 5.333646 19 C 8.191569 11.527630 12.418418 8.057814 9.158772 20 C 3.985552 7.568800 9.580836 4.825054 6.040912 21 C 4.699343 8.633543 10.922373 6.141462 7.026904 22 C 6.073927 9.868242 11.742423 7.031890 7.936903 23 C 6.757824 10.155967 11.355246 6.836147 7.982941 24 C 6.292910 9.274058 10.072416 5.684894 7.129765 25 C 4.976891 7.950940 9.112618 4.546653 6.107119 26 C 5.236911 2.371300 3.619019 2.351410 2.971909 27 C 6.417847 3.623081 2.345834 2.644315 3.585697 28 C 7.574770 4.074994 1.341006 4.030286 4.588520 29 C 7.794423 3.615893 2.347044 4.940280 5.065953 30 C 6.857567 2.344731 3.605647 4.789937 4.649576 31 C 5.537861 1.354906 4.061304 3.675030 3.639857 32 H 8.034100 6.901145 6.642059 4.721644 3.120891 33 H 6.760401 3.395800 4.802966 4.210792 2.135760 34 H 4.205365 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243373 6.199585 3.356156 4.131414 36 H 2.455134 7.140600 10.644111 6.096375 6.852987 37 H 4.420621 8.617413 11.419634 6.632822 7.269953 38 H 6.775506 10.720851 12.782139 8.052005 8.784312 39 H 7.120267 9.737919 9.944883 5.875592 7.462990 40 H 4.914756 7.351039 8.118780 3.696930 5.610889 41 H 6.586725 4.512665 2.588674 2.254839 3.700623 42 H 8.827155 4.507285 2.583996 5.982534 6.027944 43 H 7.275879 2.555011 4.507107 5.755971 5.383190 44 H 4.111744 2.295066 6.112470 3.357627 2.080642 45 H 3.526788 3.830499 6.738973 2.718772 2.043215 46 H 4.207050 4.674920 5.559640 2.566785 5.119153 47 H 3.479372 4.404851 6.604569 3.910221 5.938444 48 H 4.615484 3.536422 4.889421 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405706 0.000000 9 N 9.177454 11.272465 7.630926 0.000000 10 C 1.319218 1.359549 5.720199 9.960085 0.000000 11 C 2.202878 1.318052 5.640468 11.335002 2.086254 12 C 2.428617 3.600622 3.343676 10.006078 3.468298 13 C 3.282237 4.354649 2.974711 10.029497 4.250828 14 C 4.603910 5.853078 2.480029 10.054714 5.700595 15 C 5.696963 6.841721 3.169461 10.357592 6.707052 16 C 4.717211 6.410200 1.300509 8.887025 5.976554 17 C 6.056532 8.053277 2.307886 7.753945 7.374212 18 C 5.254231 7.365547 1.381110 6.861773 6.557981 19 C 8.247697 10.398016 6.490366 1.157463 9.113823 20 C 5.635991 7.865973 2.466337 5.387514 6.860054 21 C 6.546169 8.797804 3.730683 4.830941 7.734433 22 C 7.268094 9.521965 4.876204 3.507834 8.350116 23 C 7.187018 9.399095 5.083942 2.596179 8.171458 24 C 6.365379 8.529385 4.251003 3.510837 7.343839 25 C 5.534590 7.720419 2.869712 4.834514 6.643784 26 C 3.992305 4.266896 4.441662 11.393032 4.587086 27 C 4.337147 4.297059 5.230357 11.618142 4.655445 28 C 5.408998 4.840133 6.579274 12.950012 5.483259 29 C 6.104354 5.325974 7.232530 14.005825 6.175497 30 C 5.864737 5.297519 6.688168 13.827662 6.123232 31 C 4.876340 4.788325 5.350248 12.582652 5.378700 32 H 2.098565 2.150842 6.344200 9.674613 1.080385 33 H 3.230979 2.148501 6.123959 12.272614 3.147721 34 H 3.130884 4.877391 2.023059 8.196997 4.237156 35 H 5.105589 6.117024 3.321580 10.946899 6.145491 36 H 6.932609 8.954726 3.349821 7.703171 8.239666 37 H 6.911675 9.119083 4.066200 5.637298 8.128168 38 H 8.099678 10.338035 5.836169 3.483492 9.153905 39 H 6.624455 8.674255 4.894678 3.489131 7.477864 40 H 5.119001 7.192632 2.519459 5.651796 6.197673 41 H 4.123074 4.345941 5.001587 10.847175 4.440235 42 H 7.042401 6.034603 8.308233 15.017958 6.986511 43 H 6.661942 5.989363 7.432218 14.714604 6.902746 44 H 3.259394 3.979990 4.039775 10.911128 4.128402 45 H 2.504566 4.191965 2.723087 9.139592 3.742412 46 H 5.560757 6.838823 2.974285 9.622584 6.552440 47 H 6.609010 7.846263 3.468895 10.533230 7.683286 48 H 6.028152 6.827843 4.174220 11.317468 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822715 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956591 2.519848 1.506411 2.483348 17 C 7.213124 4.763317 4.814475 3.913881 4.678575 18 C 6.663065 4.352664 4.273818 3.671171 4.347919 19 C 10.375035 8.932750 8.948894 8.928045 9.261662 20 C 7.379228 5.329544 5.293730 4.938769 5.480232 21 C 8.365606 6.359017 6.528082 6.144452 6.770241 22 C 9.247343 7.439739 7.599392 7.344419 7.884471 23 C 9.247086 7.634390 7.638519 7.541370 7.924490 24 C 8.364097 6.803406 6.618812 6.603728 6.863850 25 C 7.384401 5.606209 5.361137 5.240571 5.552994 26 C 3.205703 2.504700 1.524033 2.531523 3.010245 27 C 3.563778 3.561936 2.535709 3.626290 3.682865 28 C 4.200009 4.691984 3.806509 4.772756 4.695396 29 C 4.524840 5.047553 4.346576 5.123206 5.149162 30 C 4.242791 4.364588 3.842772 4.415540 4.690382 31 C 3.589837 3.090096 2.554055 3.111795 3.649897 32 H 3.129051 4.453273 5.177142 6.603829 7.549703 33 H 1.081621 2.862440 3.524238 4.819370 5.837327 34 H 4.268242 2.617541 1.931585 2.542246 3.114026 35 H 4.899233 2.769261 2.166084 1.093398 2.161026 36 H 8.139330 5.721715 5.872908 4.949941 5.678925 37 H 8.602094 6.501559 6.806654 6.302923 7.046978 38 H 10.085903 8.298507 8.558908 8.276392 8.866778 39 H 8.617485 7.270662 6.970678 7.085673 7.207281 40 H 6.831008 5.126524 4.649509 4.615093 4.773649 41 H 3.850629 3.808926 2.735909 3.877730 3.826519 42 H 5.347982 6.092032 5.429414 6.175790 6.119883 43 H 4.909745 5.041610 4.687472 5.084966 5.407194 44 H 2.750820 1.091679 2.187204 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760033 4.183188 46 H 5.977170 4.191800 2.764450 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171484 1.092275 48 H 5.787801 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237670 5.764881 10.338651 6.787228 27 C 4.890997 7.260245 6.598828 10.626968 7.436418 28 C 6.141499 8.544424 7.948745 11.976807 8.818226 29 C 6.575618 8.973487 8.566963 12.993200 9.585394 30 C 5.852705 8.172982 7.947436 12.766195 9.097029 31 C 4.503403 6.807088 6.584409 11.502311 7.754229 32 H 6.765171 7.987418 7.079941 8.921737 7.171909 33 H 5.695446 7.607660 7.195567 11.282182 8.062644 34 H 2.528597 4.285035 3.268253 7.144374 3.860615 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192732 6.354900 9.899635 7.007738 42 H 7.641418 10.040514 9.645605 14.019816 10.659513 43 H 6.483963 8.708276 8.626724 13.635179 9.850060 44 H 3.354165 5.081534 4.947942 9.821579 6.066599 45 H 2.562938 3.917219 3.497394 8.054347 4.422366 46 H 2.755917 4.794818 4.180328 8.563317 5.076345 47 H 2.696833 4.495062 4.398514 9.429372 5.584020 48 H 3.437351 5.711755 5.402550 10.237552 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064664 7.974348 6.757401 27 C 8.753690 9.675559 9.449546 8.246409 7.150941 28 C 10.135475 11.061963 10.819600 9.598912 8.523081 29 C 10.860854 11.886312 11.773406 10.611639 9.455964 30 C 10.304103 11.426246 11.474094 10.408336 9.168034 31 C 8.939529 10.082257 10.184393 9.166571 7.897618 32 H 7.961476 8.409823 8.122352 7.342239 6.833020 33 H 9.074344 10.042595 10.102575 9.204870 8.143746 34 H 5.179020 6.061209 5.892632 4.777452 3.602352 35 H 6.795756 8.068047 8.396393 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346643 9.153979 8.794088 7.535911 6.541451 42 H 11.940592 12.956669 12.818197 11.637408 10.501598 43 H 11.006187 12.180323 12.314503 11.298484 10.026346 44 H 7.009798 8.170410 8.493583 7.737330 6.503330 45 H 5.354446 6.448459 6.740269 6.029063 4.845180 46 H 6.433724 7.419217 7.289201 6.132024 4.900387 47 H 6.785131 7.937615 8.078445 7.110140 5.798182 48 H 7.830432 8.931641 8.923153 7.811618 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559448 5.489713 6.288506 7.070868 7.125290 33 H 3.023689 3.474740 3.842846 3.850836 3.438845 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061893 36 H 7.288561 8.333957 9.611410 10.006652 9.159542 37 H 8.325739 9.173672 10.536561 11.145116 10.464830 38 H 10.067706 10.692653 12.078850 12.871384 12.364739 39 H 8.216009 8.306840 9.612542 10.720270 10.656634 40 H 5.950257 6.228680 7.581891 8.567271 8.372371 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944690 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350503 3.703018 4.814127 5.530158 5.300866 47 H 4.011209 4.738132 5.668117 6.001977 5.446020 48 H 2.670072 3.182463 3.949124 4.294572 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418145 0.000000 33 H 2.992472 4.162024 0.000000 34 H 4.436631 4.862879 4.853649 0.000000 35 H 2.791645 7.124064 4.752215 3.541859 0.000000 36 H 7.798273 8.806798 8.537937 5.323981 5.198300 37 H 9.082753 8.425504 9.242995 5.706007 6.799967 38 H 11.007767 9.174147 10.884075 7.083642 8.937506 39 H 9.486299 7.381372 9.486311 5.055301 8.092462 40 H 7.157367 6.448725 7.553596 2.814694 5.629190 41 H 3.371398 5.128025 4.042789 3.179069 4.515194 42 H 3.388392 7.834734 4.611971 6.934997 6.025916 43 H 2.133653 7.924410 3.976081 6.558098 4.528854 44 H 2.785124 5.162858 2.717441 3.615220 2.595563 45 H 4.093637 4.587900 3.808331 2.507208 3.089914 46 H 4.294058 7.284419 6.152564 2.665247 3.062199 47 H 4.448210 8.523813 6.767996 3.942094 2.518464 48 H 3.120805 7.771662 5.644183 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879634 10.194099 7.491487 5.571813 42 H 11.069002 12.228258 13.945839 11.707581 9.593799 43 H 9.642455 11.080584 13.085181 11.601534 9.275520 44 H 5.970056 7.005042 8.972205 8.267490 6.075618 45 H 4.825242 5.458146 7.269058 6.604341 4.537448 46 H 5.807184 6.869185 8.447693 6.360245 4.012936 47 H 5.387682 6.975029 8.873104 7.526466 5.129220 48 H 6.709979 8.108906 9.924248 8.078616 5.685050 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941258 4.488310 0.000000 45 H 4.550863 7.162899 6.057596 1.779488 0.000000 46 H 3.532095 6.495025 6.137270 4.755936 4.368285 47 H 4.903767 6.924686 6.030562 4.929583 4.843700 48 H 3.521080 5.198988 4.637154 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242200457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000011 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000004318 -0.000002095 2 9 -0.000001203 -0.000001902 -0.000000552 3 9 0.000001940 0.000004360 0.000001545 4 8 0.000000773 0.000001301 0.000000431 5 7 -0.000002871 0.000001070 0.000001511 6 7 -0.000003128 0.000002162 0.000001888 7 7 -0.000004016 0.000003227 0.000002817 8 7 0.000000767 -0.000001350 -0.000000906 9 7 0.000001210 0.000001639 0.000000364 10 6 -0.000003818 0.000003246 0.000002775 11 6 -0.000003544 0.000001722 0.000001953 12 6 -0.000001942 -0.000000349 0.000000422 13 6 -0.000000031 0.000000018 0.000000002 14 6 0.000000906 -0.000001611 -0.000001067 15 6 0.000002913 -0.000001202 -0.000001460 16 6 0.000000669 -0.000002279 -0.000001221 17 6 0.000000009 -0.000003919 -0.000001915 18 6 0.000000470 -0.000002231 -0.000001339 19 6 0.000001131 0.000000982 0.000000167 20 6 0.000000608 -0.000001432 -0.000000864 21 6 -0.000000111 -0.000002251 -0.000001000 22 6 0.000000043 -0.000001458 -0.000000762 23 6 0.000000928 0.000000157 -0.000000228 24 6 0.000001670 0.000000975 0.000000027 25 6 0.000001543 0.000000170 -0.000000372 26 6 0.000000188 0.000000629 0.000000265 27 6 0.000001052 0.000002233 0.000000776 28 6 0.000001182 0.000002817 0.000000993 29 6 0.000000556 0.000001843 0.000000730 30 6 -0.000000242 0.000000217 0.000000193 31 6 -0.000000427 -0.000000308 -0.000000054 32 1 -0.000004110 0.000004285 0.000003331 33 1 -0.000003570 0.000001349 0.000001662 34 1 0.000000688 0.000000869 0.000000224 35 1 0.000000300 -0.000002503 -0.000001333 36 1 -0.000000253 -0.000004914 -0.000002325 37 1 -0.000000892 -0.000003461 -0.000001416 38 1 -0.000000563 -0.000002067 -0.000000847 39 1 0.000002374 0.000002219 0.000000354 40 1 0.000002090 0.000000795 -0.000000251 41 1 0.000001520 0.000003050 0.000001036 42 1 0.000000699 0.000002323 0.000000929 43 1 -0.000000761 -0.000000599 -0.000000059 44 1 -0.000002688 -0.000001283 0.000000161 45 1 -0.000002205 -0.000000887 0.000000233 46 1 0.000003467 -0.000000211 -0.000001165 47 1 0.000003537 -0.000002316 -0.000002200 48 1 0.000003147 -0.000000803 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000042 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 66 DE= 9.55D-12 DEPred=-3.03D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00221 0.00294 0.00408 0.00682 Eigenvalues --- 0.01017 0.01067 0.01290 0.01406 0.01643 Eigenvalues --- 0.01662 0.01819 0.01910 0.02097 0.02102 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02202 Eigenvalues --- 0.02209 0.02221 0.02226 0.02227 0.02236 Eigenvalues --- 0.02259 0.02265 0.02283 0.02302 0.02442 Eigenvalues --- 0.02484 0.02655 0.02872 0.03577 0.04588 Eigenvalues --- 0.04942 0.05117 0.05326 0.05535 0.05574 Eigenvalues --- 0.05679 0.05978 0.06499 0.06948 0.07595 Eigenvalues --- 0.07914 0.08216 0.08647 0.09521 0.12750 Eigenvalues --- 0.15274 0.15371 0.15883 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16025 0.16053 0.16116 0.16814 0.17716 Eigenvalues --- 0.18849 0.19824 0.21931 0.22000 0.22039 Eigenvalues --- 0.22810 0.22997 0.23431 0.23717 0.24176 Eigenvalues --- 0.24610 0.24834 0.24936 0.24978 0.25000 Eigenvalues --- 0.25286 0.25859 0.26026 0.27085 0.28181 Eigenvalues --- 0.28841 0.29279 0.29622 0.30842 0.32442 Eigenvalues --- 0.33202 0.33575 0.33693 0.34527 0.34614 Eigenvalues --- 0.34678 0.34763 0.35031 0.35396 0.35488 Eigenvalues --- 0.35501 0.35543 0.35578 0.35585 0.35717 Eigenvalues --- 0.35820 0.35913 0.36206 0.36263 0.37303 Eigenvalues --- 0.39035 0.39165 0.40433 0.42519 0.43024 Eigenvalues --- 0.43098 0.44110 0.45818 0.45982 0.46670 Eigenvalues --- 0.46956 0.47292 0.47480 0.47778 0.47991 Eigenvalues --- 0.48461 0.49073 0.50065 0.50849 0.52561 Eigenvalues --- 0.53462 0.53822 0.54405 0.57081 0.59913 Eigenvalues --- 0.65120 0.67870 1.30302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.21061905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43130475D-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 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91583 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 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0.00000 2.09359 A59 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 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0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.402977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929915 6.648877 2 9 0 -2.037575 10.789941 2.893220 3 9 0 2.327125 9.578255 -0.075650 4 8 0 1.106915 8.410610 4.411577 5 7 0 1.141267 11.148672 5.065998 6 7 0 2.166179 10.869330 5.895551 7 7 0 2.746674 12.497928 4.439406 8 7 0 -0.478320 7.356354 6.487920 9 7 0 3.707285 4.247054 12.059635 10 6 0 3.101871 11.703085 5.483645 11 6 0 1.508062 12.114872 4.201982 12 6 0 -0.087016 10.386200 5.128824 13 6 0 -0.047955 9.169287 4.169092 14 6 0 -1.327999 8.296906 4.356266 15 6 0 -1.292891 7.067533 3.438569 16 6 0 -1.457414 7.851008 5.789339 17 6 0 -2.195856 7.247639 8.025642 18 6 0 -0.874418 7.014070 7.765971 19 6 0 2.936644 4.718707 11.336187 20 6 0 0.109131 6.433440 8.698338 21 6 0 -0.140623 6.390699 10.075606 22 6 0 0.781060 5.827077 10.943552 23 6 0 1.976465 5.303329 10.438311 24 6 0 2.241988 5.350263 9.066007 25 6 0 1.311274 5.912936 8.205222 26 6 0 0.046126 9.669477 2.732556 27 6 0 1.161502 9.374750 1.949899 28 6 0 1.245186 9.874580 0.659126 29 6 0 0.256629 10.669344 0.100951 30 6 0 -0.860712 10.970357 0.873267 31 6 0 -0.943761 10.468658 2.161018 32 1 0 4.072708 11.744247 5.955888 33 1 0 0.845966 12.498852 3.437723 34 1 0 1.017183 8.018957 5.297474 35 1 0 -2.197844 8.911708 4.109474 36 1 0 -2.752768 7.038189 8.926558 37 1 0 -1.053558 6.817834 10.477047 38 1 0 0.587977 5.796946 12.009891 39 1 0 3.171714 4.944732 8.683180 40 1 0 1.506400 5.947901 7.139674 41 1 0 1.959972 8.766581 2.354909 42 1 0 0.366792 11.039866 -0.911011 43 1 0 -1.666945 11.587379 0.494301 44 1 0 -0.928735 11.038062 4.887268 45 1 0 -0.183405 10.043610 6.160895 46 1 0 -0.398676 6.477212 3.647646 47 1 0 -2.175096 6.444819 3.602913 48 1 0 -1.273763 7.373838 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810738 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670112 4.225451 4.794530 0.000000 5 N 5.451618 3.867128 5.505362 2.815391 0.000000 6 N 5.960510 5.166414 6.111303 3.060967 1.347826 7 N 7.639485 5.310079 5.393166 4.404061 2.188708 8 N 2.556190 5.209862 7.475816 2.817024 4.361949 9 N 9.345988 12.642624 13.326353 9.087899 10.155182 10 C 7.238155 5.827352 6.001741 3.996195 2.079849 11 C 6.595575 4.004977 5.040181 3.731810 1.347073 12 C 4.076966 2.994263 5.793738 2.417203 1.447062 13 C 4.023609 2.865826 4.881198 1.402894 2.477227 14 C 2.840362 2.976445 5.885887 2.438194 3.838432 15 C 3.720591 3.835138 5.635422 2.917134 5.022882 16 C 1.736436 4.166704 7.190564 2.964315 4.260393 17 C 1.717912 6.238166 9.566612 5.032123 5.925701 18 C 2.540383 6.273264 8.849630 4.138594 5.333645 19 C 8.191570 11.527637 12.418404 8.057809 9.158772 20 C 3.985553 7.568807 9.580826 4.825049 6.040911 21 C 4.699343 8.633564 10.922376 6.141467 7.026928 22 C 6.073927 9.868261 11.742422 7.031894 7.936924 23 C 6.757825 10.155975 11.355234 6.836142 7.982940 24 C 6.292912 9.274053 10.072391 5.684878 7.129741 25 C 4.976892 7.950933 9.112594 4.546634 6.107091 26 C 5.236913 2.371300 3.619019 2.351410 2.971919 27 C 6.417846 3.623081 2.345834 2.644316 3.585705 28 C 7.574770 4.074995 1.341005 4.030287 4.588532 29 C 7.794425 3.615893 2.347044 4.940280 5.065968 30 C 6.857572 2.344732 3.605648 4.789937 4.649592 31 C 5.537866 1.354906 4.061305 3.675030 3.639872 32 H 8.034076 6.901173 6.642141 4.721648 3.120891 33 H 6.760436 3.395831 4.802865 4.210726 2.135760 34 H 4.205357 4.773922 5.746114 0.972758 3.140715 35 H 2.828369 2.243372 6.199588 3.356158 4.131416 36 H 2.455133 7.140610 10.644106 6.096371 6.852992 37 H 4.420620 8.617445 11.419648 6.632836 7.269998 38 H 6.775505 10.720878 12.782146 8.052013 8.784347 39 H 7.120269 9.737905 9.944846 5.875568 7.462948 40 H 4.914759 7.351019 8.118742 3.696896 5.610835 41 H 6.586722 4.512665 2.588674 2.254841 3.700627 42 H 8.827158 4.507285 2.583996 5.982534 6.027959 43 H 7.275886 2.555012 4.507107 5.755972 5.383208 44 H 4.111770 2.295063 6.112464 3.357627 2.080646 45 H 3.526788 3.830490 6.738977 2.718773 2.043212 46 H 4.207049 4.674910 5.559622 2.566792 5.119149 47 H 3.479364 4.404845 6.604562 3.910226 5.938443 48 H 4.615478 3.536406 4.889417 3.290650 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436809 6.405683 0.000000 9 N 9.177444 11.272426 7.630926 0.000000 10 C 1.319218 1.359550 5.720176 9.960049 0.000000 11 C 2.202877 1.318052 5.640454 11.334983 2.086253 12 C 2.428615 3.600624 3.343685 10.006097 3.468297 13 C 3.282255 4.354638 2.974711 10.029500 4.250833 14 C 4.603916 5.853072 2.480029 10.054714 5.700595 15 C 5.696980 6.841707 3.169461 10.357588 6.707057 16 C 4.717199 6.410190 1.300509 8.887025 5.976539 17 C 6.056507 8.053274 2.307886 7.753946 7.374189 18 C 5.254211 7.365531 1.381110 6.861773 6.557954 19 C 8.247685 10.397979 6.490366 1.157463 9.113786 20 C 5.635972 7.865949 2.466337 5.387514 6.860023 21 C 6.546169 8.797811 3.730686 4.830940 7.734425 22 C 7.268094 9.521965 4.876206 3.507834 8.350104 23 C 7.187004 9.399061 5.083942 2.596179 8.171422 24 C 6.365346 8.529318 4.251001 3.510836 7.343778 25 C 5.534553 7.720354 2.869709 4.834514 6.643723 26 C 3.992343 4.266899 4.441660 11.393031 4.587115 27 C 4.337201 4.297052 5.230352 11.618134 4.655484 28 C 5.409057 4.840138 6.579269 12.950003 5.483310 29 C 6.104406 5.325996 7.232526 14.005819 6.175550 30 C 5.864777 5.297552 6.688167 13.827662 6.123278 31 C 4.876371 4.788350 5.350248 12.582654 5.378735 32 H 2.098565 2.150842 6.344172 9.674562 1.080385 33 H 3.230979 2.148501 6.123947 12.272599 3.147721 34 H 3.130896 4.877356 2.023051 8.196995 4.237143 35 H 5.105589 6.117032 3.321580 10.946899 6.145495 36 H 6.932581 8.954728 3.349820 7.703174 8.239642 37 H 6.911688 9.119120 4.066207 5.637297 8.128182 38 H 8.099689 10.338055 5.836172 3.483492 9.153909 39 H 6.624412 8.674160 4.894674 3.489132 7.477784 40 H 5.118946 7.192537 2.519451 5.651795 6.197589 41 H 4.123132 4.345915 5.001579 10.847163 4.440268 42 H 7.042455 6.034629 8.308229 15.017951 6.986569 43 H 6.661977 5.989406 7.432219 14.714607 6.902792 44 H 3.259386 3.980003 4.039794 10.911155 4.128402 45 H 2.504548 4.191964 2.723098 9.139620 3.742401 46 H 5.560779 6.838796 2.974289 9.622582 6.552440 47 H 6.609021 7.846252 3.468892 10.533220 7.683287 48 H 6.028180 6.827836 4.174221 11.317467 6.888961 11 12 13 14 15 11 C 0.000000 12 C 2.528165 0.000000 13 C 3.331478 1.550320 0.000000 14 C 4.758562 2.549909 1.560319 0.000000 15 C 5.822695 3.914671 2.549686 1.534522 0.000000 16 C 5.430864 2.956597 2.519848 1.506410 2.483348 17 C 7.213137 4.763331 4.814477 3.913880 4.678570 18 C 6.663064 4.352678 4.273821 3.671170 4.347917 19 C 10.375018 8.932769 8.948896 8.928045 9.261658 20 C 7.379221 5.329561 5.293733 4.938769 5.480229 21 C 8.365631 6.359053 6.528097 6.144456 6.770235 22 C 9.247361 7.439774 7.599405 7.344422 7.884464 23 C 9.247071 7.634408 7.638522 7.541370 7.924486 24 C 8.364049 6.803406 6.618804 6.603724 6.863850 25 C 7.384353 5.606205 5.361126 5.240567 5.552995 26 C 3.205686 2.504700 1.524033 2.531522 3.010239 27 C 3.563741 3.561937 2.535709 3.626288 3.682858 28 C 4.199981 4.691985 3.806509 4.772754 4.695387 29 C 4.524831 5.047551 4.346575 5.123204 5.149151 30 C 4.242800 4.364586 3.842771 4.415538 4.690372 31 C 3.589845 3.090094 2.554054 3.111793 3.649888 32 H 3.129050 4.453272 5.177154 6.603831 7.549715 33 H 1.081621 2.862443 3.524202 4.819357 5.837289 34 H 4.268206 2.617544 1.931586 2.542244 3.114029 35 H 4.899240 2.769259 2.166085 1.093398 2.161027 36 H 8.139349 5.721730 5.872910 4.949940 5.678918 37 H 8.602149 6.501610 6.806679 6.302931 7.046971 38 H 10.085941 8.298552 8.558927 8.276397 8.866770 39 H 8.617412 7.270650 6.970662 7.085666 7.207282 40 H 6.830928 5.126499 4.649484 4.615084 4.773655 41 H 3.850578 3.808928 2.735909 3.877728 3.826514 42 H 5.347975 6.092031 5.429413 6.175788 6.119872 43 H 4.909767 5.041608 4.687471 5.084965 5.407184 44 H 2.750840 1.091679 2.187207 2.820516 4.242221 45 H 3.314895 1.091709 2.179465 2.760028 4.183187 46 H 5.977136 4.191803 2.764449 2.162653 1.091702 47 H 6.787786 4.714125 3.502572 2.171484 1.092276 48 H 5.787781 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715774 3.026661 2.502291 3.722122 1.400382 22 C 5.972686 4.403888 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265627 1.438717 2.791342 24 C 5.538579 4.937292 3.764351 2.456650 2.420234 25 C 4.154305 3.756813 2.486501 3.724373 1.399727 26 C 3.861526 6.237671 5.764881 10.338650 6.787228 27 C 4.890993 7.260242 6.598824 10.626960 7.436412 28 C 6.141496 8.544422 7.948741 11.976798 8.818220 29 C 6.575616 8.973488 8.566962 12.993195 9.585391 30 C 5.852705 8.172986 7.947438 12.766195 9.097030 31 C 4.503403 6.807093 6.584412 11.502313 7.754232 32 H 6.765153 7.987381 7.079904 8.921686 7.171865 33 H 5.695447 7.607689 7.195575 11.282169 8.062644 34 H 2.528590 4.285026 3.268246 7.144371 3.860609 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490094 1.079662 2.208108 6.599675 2.933985 37 H 4.817173 2.738424 2.724066 4.589789 2.159493 38 H 6.862803 5.072325 4.650898 2.670713 3.405995 39 H 6.184624 5.877631 4.636229 2.672975 3.405275 40 H 3.772189 4.022556 2.682771 4.600786 2.148847 41 H 4.930731 7.192726 6.354892 9.899623 7.007729 42 H 7.641416 10.040514 9.645603 14.019810 10.659510 43 H 6.483965 8.708283 8.626728 13.635182 9.850064 44 H 3.354183 5.081564 4.947969 9.821607 6.066627 45 H 2.562938 3.917231 3.497411 8.054374 4.422389 46 H 2.755919 4.794816 4.180329 8.563315 5.076345 47 H 2.696831 4.495051 4.398507 9.429363 5.584012 48 H 3.437351 5.711749 5.402548 10.237551 6.526026 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043982 9.095308 9.064663 7.974335 6.757387 27 C 8.753697 9.675564 9.449538 8.246390 7.150920 28 C 10.135482 11.061967 10.819591 9.598891 8.523060 29 C 10.860864 11.886320 11.773401 10.611621 9.455946 30 C 10.304118 11.426259 11.474095 10.408323 9.168020 31 C 8.939545 10.082271 10.184396 9.166560 7.897606 32 H 7.961452 8.409795 8.122301 7.342166 6.832950 33 H 9.074381 10.042623 10.102565 9.204824 8.143700 34 H 5.179024 6.061212 5.892628 4.777438 3.602335 35 H 6.795761 8.068051 8.396394 7.547398 6.171037 36 H 2.926236 4.245351 5.259352 5.274100 4.278196 37 H 1.084919 2.136598 3.387664 3.873683 3.401832 38 H 2.150549 1.084097 2.154396 3.406131 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393735 2.146862 1.083831 41 H 8.346645 9.153978 8.794076 7.535888 6.541427 42 H 11.940602 12.956677 12.818191 11.637390 10.501579 43 H 11.006205 12.180339 12.314506 11.298474 10.026335 44 H 7.009847 8.170456 8.493611 7.737338 6.503336 45 H 5.354489 6.448500 6.740296 6.029072 4.845183 46 H 6.433720 7.419212 7.289199 6.132027 4.900392 47 H 6.785114 7.937598 8.078436 7.110139 5.798183 48 H 7.830429 8.931637 8.923152 7.811620 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823011 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381878 2.720312 2.392716 1.384523 32 H 5.559487 5.489771 6.288578 7.070938 7.125348 33 H 3.023635 3.474651 3.842757 3.850775 3.438820 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020371 4.968549 5.018165 4.061895 36 H 7.288563 8.333955 9.611409 10.006653 9.159548 37 H 8.325763 9.173690 10.536579 11.145138 10.464857 38 H 10.067723 10.692664 12.078861 12.871400 12.364760 39 H 8.215987 8.306810 9.612510 10.720241 10.656611 40 H 5.950228 6.228645 7.581856 8.567239 8.372344 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970370 4.894569 4.944682 4.015149 45 H 3.456323 4.470865 5.686730 6.108036 5.410787 46 H 3.350492 3.703003 4.814109 5.530140 5.300850 47 H 4.011205 4.738126 5.668110 6.001970 5.446014 48 H 2.670067 3.182461 3.949118 4.294561 3.925140 31 32 33 34 35 31 C 0.000000 32 H 6.418187 0.000000 33 H 2.992455 4.162024 0.000000 34 H 4.436630 4.862872 4.853602 0.000000 35 H 2.791647 7.124067 4.752224 3.541856 0.000000 36 H 7.798278 8.806758 8.537976 5.323973 5.198299 37 H 9.082781 8.425499 9.243065 5.706018 6.799977 38 H 11.007789 9.174132 10.884125 7.083650 8.937513 39 H 9.486279 7.381282 9.486235 5.055281 8.092455 40 H 7.157342 6.448637 7.553514 2.814660 5.629182 41 H 3.371398 5.128079 4.042690 3.179070 4.515196 42 H 3.388391 7.834811 4.611913 6.934997 6.025918 43 H 2.133654 7.924465 3.976083 6.558098 4.528857 44 H 2.785118 5.162856 2.717472 3.615226 2.595569 45 H 4.093632 4.587885 3.808344 2.507214 3.089902 46 H 4.294045 7.284430 6.152508 2.665252 3.062199 47 H 4.448205 8.523819 6.767971 3.942093 2.518465 48 H 3.120793 7.771690 5.644136 3.757219 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310820 0.000000 38 H 4.712559 2.467075 0.000000 39 H 6.288186 4.957761 4.297554 0.000000 40 H 4.745755 4.295140 4.958357 2.482343 0.000000 41 H 8.269452 8.879646 10.194106 7.491453 5.571774 42 H 11.069004 12.228280 13.945855 11.707551 9.593766 43 H 9.642463 11.080615 13.085206 11.601513 9.275495 44 H 5.970087 7.005108 8.972261 8.267485 6.075603 45 H 4.825254 5.458202 7.269109 6.604339 4.537431 46 H 5.807181 6.869179 8.447686 6.360250 4.012948 47 H 5.387670 6.975007 8.873083 7.526470 5.129232 48 H 6.709972 8.108902 9.924243 8.078618 5.685055 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941249 4.488303 0.000000 45 H 4.550868 7.162898 6.057590 1.779488 0.000000 46 H 3.532082 6.495006 6.137255 4.755941 4.368290 47 H 4.903762 6.924678 6.030556 4.929591 4.843697 48 H 3.521083 5.198977 4.637139 4.447560 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723254 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243872173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000032 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2208 1207. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1361 255. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000004425 -0.000002176 2 9 -0.000001240 -0.000001832 -0.000000597 3 9 0.000002078 0.000004347 0.000001454 4 8 0.000000778 0.000001032 0.000000331 5 7 -0.000003111 0.000001354 0.000001348 6 7 -0.000002652 0.000001483 0.000001552 7 7 -0.000003935 0.000002843 0.000002794 8 7 0.000000749 -0.000001396 -0.000000749 9 7 0.000001265 0.000001655 0.000000448 10 6 -0.000003750 0.000003889 0.000003058 11 6 -0.000004269 0.000001722 0.000002168 12 6 -0.000001790 -0.000000480 0.000000386 13 6 -0.000000458 0.000000017 0.000000320 14 6 0.000001432 -0.000001254 -0.000001010 15 6 0.000002635 -0.000001183 -0.000001386 16 6 0.000000356 -0.000002310 -0.000001295 17 6 -0.000000035 -0.000003971 -0.000001753 18 6 0.000000441 -0.000002254 -0.000001345 19 6 0.000001094 0.000000925 0.000000051 20 6 0.000000499 -0.000001408 -0.000000770 21 6 -0.000000188 -0.000002218 -0.000001067 22 6 0.000000020 -0.000001417 -0.000000723 23 6 0.000000994 0.000000152 -0.000000015 24 6 0.000001553 0.000001013 -0.000000172 25 6 0.000001667 0.000000083 -0.000000455 26 6 0.000000341 0.000000715 0.000000033 27 6 0.000001177 0.000002130 0.000000832 28 6 0.000000899 0.000002890 0.000001067 29 6 0.000000691 0.000001833 0.000000564 30 6 -0.000000210 0.000000190 0.000000322 31 6 -0.000000433 -0.000000273 -0.000000235 32 1 -0.000004067 0.000004219 0.000003352 33 1 -0.000003446 0.000001455 0.000001738 34 1 0.000000639 0.000000981 0.000000078 35 1 0.000000380 -0.000002520 -0.000001358 36 1 -0.000000210 -0.000004898 -0.000002300 37 1 -0.000000847 -0.000003410 -0.000001426 38 1 -0.000000543 -0.000002036 -0.000000805 39 1 0.000002420 0.000002185 0.000000365 40 1 0.000002080 0.000000786 -0.000000243 41 1 0.000001459 0.000003090 0.000001033 42 1 0.000000706 0.000002331 0.000000958 43 1 -0.000000801 -0.000000586 -0.000000020 44 1 -0.000002644 -0.000001328 0.000000101 45 1 -0.000002325 -0.000000721 0.000000333 46 1 0.000003621 -0.000000229 -0.000001137 47 1 0.000003597 -0.000002297 -0.000002233 48 1 0.000003182 -0.000000872 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000104 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 DE= 2.32D-11 DEPred=-2.40D-11 R=-9.65D-01 Trust test=-9.65D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00152 0.00277 0.00330 0.00410 0.00686 Eigenvalues --- 0.00958 0.01013 0.01294 0.01418 0.01640 Eigenvalues --- 0.01661 0.01818 0.01913 0.02095 0.02102 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02202 Eigenvalues --- 0.02209 0.02221 0.02227 0.02228 0.02237 Eigenvalues --- 0.02259 0.02263 0.02284 0.02300 0.02446 Eigenvalues --- 0.02484 0.02673 0.02874 0.03571 0.04598 Eigenvalues --- 0.04947 0.05081 0.05348 0.05517 0.05568 Eigenvalues --- 0.05681 0.05977 0.06506 0.06986 0.07320 Eigenvalues --- 0.07864 0.08213 0.08664 0.09496 0.12698 Eigenvalues --- 0.14873 0.15360 0.15882 0.15971 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16025 0.16053 0.16127 0.16826 0.17465 Eigenvalues --- 0.18893 0.19706 0.21914 0.21982 0.22033 Eigenvalues --- 0.22776 0.22982 0.23437 0.23722 0.24143 Eigenvalues --- 0.24614 0.24833 0.24926 0.24968 0.25000 Eigenvalues --- 0.25305 0.25783 0.26020 0.27105 0.28101 Eigenvalues --- 0.28864 0.29266 0.29650 0.30839 0.32462 Eigenvalues --- 0.33261 0.33605 0.33764 0.34530 0.34594 Eigenvalues --- 0.34676 0.34757 0.35033 0.35394 0.35490 Eigenvalues --- 0.35509 0.35545 0.35576 0.35588 0.35727 Eigenvalues --- 0.35830 0.35937 0.36258 0.36291 0.37257 Eigenvalues --- 0.39027 0.39371 0.40468 0.42524 0.43054 Eigenvalues --- 0.43117 0.44092 0.45818 0.45943 0.46668 Eigenvalues --- 0.46949 0.47184 0.47469 0.47761 0.47975 Eigenvalues --- 0.48478 0.49173 0.50210 0.50831 0.52574 Eigenvalues --- 0.53462 0.53891 0.54399 0.57201 0.60013 Eigenvalues --- 0.65090 0.68608 1.30220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.71200618D-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= 1.52199777D-03 Quartic linear search produced a step of -0.65472. Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A17 1.85598 -0.00000 0.00000 -0.00000 0.00000 1.85599 A18 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91583 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 -0.00000 0.00000 -0.00000 1.90440 A26 1.92539 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 0.00000 -0.00000 -0.00000 -0.00000 1.92847 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 0.00000 -0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A44 2.24474 0.00000 -0.00000 0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 0.00000 -0.00000 2.11179 A49 2.09046 0.00000 -0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 -0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 -0.00000 0.00000 2.10470 A56 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 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0.01187 0.00000 0.00000 -0.00000 0.00000 0.01187 D29 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13904 D30 0.92122 0.00000 0.00001 -0.00000 0.00001 0.92123 D31 3.05093 -0.00000 0.00001 -0.00000 0.00001 3.05094 D32 -1.11662 0.00000 0.00001 -0.00000 0.00001 -1.11661 D33 3.04597 0.00000 0.00001 -0.00000 0.00001 3.04598 D34 -1.10750 -0.00000 0.00001 -0.00000 0.00001 -1.10749 D35 1.00814 0.00000 0.00001 -0.00000 0.00001 1.00815 D36 -1.13202 0.00000 0.00001 -0.00000 0.00001 -1.13201 D37 0.99769 -0.00000 0.00001 -0.00000 0.00000 0.99770 D38 3.11333 0.00000 0.00001 -0.00000 0.00001 3.11334 D39 -0.99681 0.00000 0.00001 0.00000 0.00001 -0.99680 D40 1.12614 0.00000 0.00001 -0.00000 0.00001 1.12615 D41 -3.09267 0.00000 0.00001 -0.00000 0.00001 -3.09267 D42 -3.11766 0.00000 0.00001 0.00000 0.00001 -3.11765 D43 -0.99470 0.00000 0.00001 -0.00000 0.00001 -0.99470 D44 1.06967 0.00000 0.00001 0.00000 0.00001 1.06967 D45 1.06248 -0.00000 0.00001 -0.00000 0.00001 1.06249 D46 -3.09775 0.00000 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.491310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929928 6.648879 2 9 0 -2.037572 10.789936 2.893219 3 9 0 2.327136 9.578267 -0.075645 4 8 0 1.106919 8.410605 4.411575 5 7 0 1.141259 11.148676 5.065996 6 7 0 2.166192 10.869323 5.895520 7 7 0 2.746639 12.497965 4.439405 8 7 0 -0.478319 7.356344 6.487918 9 7 0 3.707274 4.247037 12.059637 10 6 0 3.101866 11.703100 5.483617 11 6 0 1.508026 12.114902 4.201997 12 6 0 -0.087016 10.386193 5.128827 13 6 0 -0.047951 9.169282 4.169092 14 6 0 -1.327993 8.296899 4.356263 15 6 0 -1.292879 7.067523 3.438570 16 6 0 -1.457411 7.851004 5.789337 17 6 0 -2.195852 7.247652 8.025646 18 6 0 -0.874417 7.014070 7.765972 19 6 0 2.936634 4.718692 11.336189 20 6 0 0.109130 6.433437 8.698340 21 6 0 -0.140613 6.390723 10.075610 22 6 0 0.781069 5.827097 10.943557 23 6 0 1.976459 5.303318 10.438313 24 6 0 2.241970 5.350226 9.066005 25 6 0 1.311259 5.912903 8.205220 26 6 0 0.046132 9.669476 2.732557 27 6 0 1.161510 9.374754 1.949901 28 6 0 1.245195 9.874587 0.659130 29 6 0 0.256637 10.669349 0.100953 30 6 0 -0.860707 10.970357 0.873268 31 6 0 -0.943757 10.468656 2.161019 32 1 0 4.072712 11.744260 5.955841 33 1 0 0.845911 12.498896 3.437762 34 1 0 1.017189 8.018952 5.297472 35 1 0 -2.197838 8.911699 4.109468 36 1 0 -2.752762 7.038211 8.926565 37 1 0 -1.053535 6.817883 10.477053 38 1 0 0.587996 5.796988 12.009898 39 1 0 3.171685 4.944670 8.683176 40 1 0 1.506375 5.947847 7.139670 41 1 0 1.959981 8.766587 2.354912 42 1 0 0.366801 11.039873 -0.911008 43 1 0 -1.666941 11.587377 0.494303 44 1 0 -0.928740 11.038048 4.887274 45 1 0 -0.183399 10.043600 6.160898 46 1 0 -0.398664 6.477204 3.647653 47 1 0 -2.175084 6.444809 3.602909 48 1 0 -1.273745 7.373826 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451604 3.867121 5.505357 2.815400 0.000000 6 N 5.960510 5.166405 6.111264 3.060955 1.347826 7 N 7.639469 5.310059 5.393171 4.404085 2.188708 8 N 2.556190 5.209864 7.475820 2.817028 4.361958 9 N 9.345987 12.642626 13.326360 9.087904 10.155199 10 C 7.238151 5.827337 6.001710 3.996200 2.079849 11 C 6.595553 4.004960 5.040207 3.731839 1.347073 12 C 4.076949 2.994265 5.793738 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438193 3.838431 15 C 3.720600 3.835144 5.635428 2.917129 5.022882 16 C 1.736436 4.166703 7.190567 2.964316 4.260393 17 C 1.717912 6.238159 9.566614 5.032123 5.925692 18 C 2.540383 6.273261 8.849633 4.138596 5.333646 19 C 8.191569 11.527639 12.418411 8.057814 9.158787 20 C 3.985553 7.568807 9.580831 4.825052 6.040918 21 C 4.699343 8.633555 10.922372 6.141462 7.026915 22 C 6.073927 9.868254 11.742420 7.031890 7.936917 23 C 6.757824 10.155976 11.355240 6.836146 7.982953 24 C 6.292911 9.274061 10.072406 5.684891 7.129773 25 C 4.976891 7.950942 9.112609 4.546649 6.107123 26 C 5.236909 2.371300 3.619019 2.351410 2.971914 27 C 6.417845 3.623081 2.345834 2.644315 3.585701 28 C 7.574768 4.074994 1.341005 4.030287 4.588527 29 C 7.794423 3.615893 2.347043 4.940280 5.065961 30 C 6.857567 2.344731 3.605647 4.789937 4.649584 31 C 5.537860 1.354906 4.061305 3.675030 3.639864 32 H 8.034079 6.901157 6.642093 4.721646 3.120891 33 H 6.760404 3.395813 4.802930 4.210767 2.135760 34 H 4.205358 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140602 10.644108 6.096371 6.852978 37 H 4.420621 8.617428 11.419636 6.632823 7.269967 38 H 6.775506 10.720866 12.782138 8.052006 8.784329 39 H 7.120268 9.737920 9.944870 5.875588 7.462996 40 H 4.914757 7.351036 8.118766 3.696923 5.610886 41 H 6.586722 4.512665 2.588674 2.254840 3.700625 42 H 8.827155 4.507285 2.583996 5.982534 6.027952 43 H 7.275879 2.555011 4.507107 5.755971 5.383199 44 H 4.111742 2.295065 6.112468 3.357627 2.080644 45 H 3.526774 3.830496 6.738976 2.718773 2.043213 46 H 4.207056 4.674917 5.559634 2.566787 5.119151 47 H 3.479380 4.404849 6.604567 3.910222 5.938444 48 H 4.615488 3.536417 4.889420 3.290641 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436823 6.405703 0.000000 9 N 9.177469 11.272470 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960093 0.000000 11 C 2.202878 1.318052 5.640468 11.335012 2.086254 12 C 2.428616 3.600623 3.343685 10.006098 3.468297 13 C 3.282243 4.354644 2.974713 10.029502 4.250830 14 C 4.603912 5.853075 2.480028 10.054713 5.700595 15 C 5.696969 6.841715 3.169456 10.357580 6.707054 16 C 4.717205 6.410195 1.300509 8.887024 5.976547 17 C 6.056514 8.053268 2.307886 7.753946 7.374195 18 C 5.254224 7.365541 1.381110 6.861773 6.557970 19 C 8.247710 10.398020 6.490366 1.157463 9.113828 20 C 5.635990 7.865970 2.466337 5.387514 6.860049 21 C 6.546171 8.797808 3.730684 4.830941 7.734431 22 C 7.268100 9.521971 4.876205 3.507835 8.350117 23 C 7.187028 9.399096 5.083942 2.596179 8.171460 24 C 6.365387 8.529379 4.251002 3.510836 7.343837 25 C 5.534594 7.720410 2.869710 4.834514 6.643778 26 C 3.992321 4.266898 4.441663 11.393034 4.587098 27 C 4.337169 4.297058 5.230356 11.618139 4.655462 28 C 5.409022 4.840137 6.579272 12.950009 5.483281 29 C 6.104375 5.325984 7.232530 14.005824 6.175519 30 C 5.864754 5.297533 6.688169 13.827665 6.123252 31 C 4.876353 4.788336 5.350250 12.582658 5.378715 32 H 2.098565 2.150842 6.344195 9.674618 1.080385 33 H 3.230979 2.148501 6.123960 12.272625 3.147721 34 H 3.130892 4.877380 2.023056 8.196998 4.237155 35 H 5.105589 6.117027 3.321581 10.946900 6.145492 36 H 6.932587 8.954715 3.349821 7.703173 8.239645 37 H 6.911674 9.119092 4.066203 5.637298 8.128167 38 H 8.099685 10.338046 5.836170 3.483493 9.153909 39 H 6.624466 8.674244 4.894676 3.489131 7.477863 40 H 5.119003 7.192616 2.519455 5.651795 6.197664 41 H 4.123097 4.345931 5.001583 10.847169 4.440249 42 H 7.042423 6.034615 8.308232 15.017956 6.986536 43 H 6.661956 5.989381 7.432220 14.714610 6.902765 44 H 3.259392 3.979995 4.039788 10.911153 4.128402 45 H 2.504560 4.191965 2.723099 9.139618 3.742408 46 H 5.560764 6.838813 2.974279 9.622570 6.552440 47 H 6.609014 7.846258 3.468888 10.533213 7.683286 48 H 6.028163 6.827841 4.174216 11.317458 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550319 0.000000 14 C 4.758566 2.549907 1.560318 0.000000 15 C 5.822707 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956593 2.519848 1.506411 2.483348 17 C 7.213121 4.763317 4.814473 3.913881 4.678576 18 C 6.663065 4.352671 4.273819 3.671170 4.347916 19 C 10.375044 8.932769 8.948898 8.928044 9.261651 20 C 7.379231 5.329556 5.293733 4.938769 5.480225 21 C 8.365618 6.359034 6.528088 6.144453 6.770235 22 C 9.247356 7.439758 7.599398 7.344419 7.884462 23 C 9.247093 7.634407 7.638523 7.541369 7.924480 24 C 8.364096 6.803419 6.618813 6.603725 6.863840 25 C 7.384396 5.606219 5.361137 5.240568 5.552985 26 C 3.205698 2.504700 1.524033 2.531523 3.010243 27 C 3.563765 3.561937 2.535709 3.626290 3.682863 28 C 4.200000 4.691985 3.806509 4.772755 4.695393 29 C 4.524838 5.047553 4.346576 5.123205 5.149158 30 C 4.242796 4.364588 3.842772 4.415540 4.690379 31 C 3.589841 3.090096 2.554055 3.111794 3.649894 32 H 3.129051 4.453272 5.177147 6.603829 7.549708 33 H 1.081621 2.862441 3.524225 4.819365 5.837314 34 H 4.268231 2.617544 1.931586 2.542244 3.114024 35 H 4.899235 2.769260 2.166084 1.093398 2.161027 36 H 8.139327 5.721713 5.872906 4.949941 5.678926 37 H 8.602112 6.501577 6.806662 6.302926 7.046974 38 H 10.085922 8.298529 8.558916 8.276394 8.866770 39 H 8.617479 7.270673 6.970678 7.085669 7.207269 40 H 6.830995 5.126528 4.649506 4.615088 4.773640 41 H 3.850610 3.808927 2.735909 3.877729 3.826517 42 H 5.347981 6.092032 5.429414 6.175790 6.119879 43 H 4.909755 5.041610 4.687472 5.084966 5.407191 44 H 2.750827 1.091679 2.187205 2.820510 4.242217 45 H 3.314891 1.091709 2.179466 2.760030 4.183186 46 H 5.977157 4.191801 2.764450 2.162653 1.091702 47 H 6.787795 4.714123 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338653 6.787229 27 C 4.890995 7.260242 6.598826 10.626965 7.436415 28 C 6.141498 8.544422 7.948743 11.976803 8.818223 29 C 6.575617 8.973487 8.566963 12.993199 9.585393 30 C 5.852705 8.172983 7.947437 12.766199 9.097031 31 C 4.503403 6.807089 6.584411 11.502316 7.754233 32 H 6.765163 7.987394 7.079927 8.921739 7.171899 33 H 5.695446 7.607665 7.195571 11.282192 8.062650 34 H 2.528593 4.285028 3.268249 7.144375 3.860613 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933985 37 H 4.817170 2.738428 2.724066 4.589790 2.159493 38 H 6.862802 5.072327 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672974 3.405275 40 H 3.772191 4.022553 2.682770 4.600787 2.148847 41 H 4.930734 7.192728 6.354896 9.899629 7.007733 42 H 7.641417 10.040513 9.645604 14.019815 10.659512 43 H 6.483964 8.708277 8.626726 13.635184 9.850063 44 H 3.354171 5.081540 4.947954 9.821603 6.066617 45 H 2.562936 3.917215 3.497402 8.054371 4.422382 46 H 2.755917 4.794819 4.180324 8.563303 5.076337 47 H 2.696832 4.495063 4.398509 9.429356 5.584010 48 H 3.437351 5.711755 5.402547 10.237542 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095303 9.064666 7.974346 6.757399 27 C 8.753691 9.675560 9.449543 8.246403 7.150934 28 C 10.135476 11.061963 10.819596 9.598904 8.523074 29 C 10.860857 11.886315 11.773405 10.611634 9.455959 30 C 10.304110 11.426253 11.474097 10.408334 9.168031 31 C 8.939537 10.082265 10.184398 9.166571 7.897617 32 H 7.961467 8.409818 8.122350 7.342235 6.833013 33 H 9.074361 10.042612 10.102583 9.204868 8.143741 34 H 5.179019 6.061209 5.892632 4.777451 3.602349 35 H 6.795760 8.068050 8.396394 7.547400 6.171039 36 H 2.926239 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153976 8.794082 7.535902 6.541442 42 H 11.940596 12.956672 12.818195 11.637402 10.501592 43 H 11.006196 12.180332 12.314507 11.298484 10.026345 44 H 7.009822 8.170436 8.493605 7.737346 6.503344 45 H 5.354467 6.448483 6.740292 6.029082 4.845196 46 H 6.433716 7.419206 7.289189 6.132012 4.900376 47 H 6.785120 7.937601 8.078431 7.110126 5.798170 48 H 7.830427 8.931634 8.923144 7.811608 6.529218 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559464 5.489737 6.288536 7.070897 7.125314 33 H 3.023670 3.474708 3.842815 3.850816 3.438838 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061894 36 H 7.288559 8.333955 9.611409 10.006651 9.159543 37 H 8.325747 9.173676 10.536565 11.145124 10.464841 38 H 10.067713 10.692655 12.078852 12.871390 12.364749 39 H 8.216005 8.306831 9.612532 10.720261 10.656629 40 H 5.950250 6.228669 7.581880 8.567261 8.372363 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015153 45 H 3.456324 4.470865 5.686730 6.108038 5.410790 46 H 3.350499 3.703013 4.814121 5.530152 5.300860 47 H 4.011208 4.738130 5.668114 6.001974 5.446018 48 H 2.670070 3.182463 3.949122 4.294568 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418162 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862879 4.853633 0.000000 35 H 2.791646 7.124065 4.752219 3.541857 0.000000 36 H 7.798273 8.806770 8.537944 5.323974 5.198300 37 H 9.082765 8.425494 9.243020 5.706008 6.799973 38 H 11.007778 9.174143 10.884099 7.083643 8.937511 39 H 9.486296 7.381371 9.486302 5.055300 8.092459 40 H 7.157361 6.448716 7.553580 2.814688 5.629186 41 H 3.371398 5.128047 4.042752 3.179068 4.515195 42 H 3.388392 7.834766 4.611951 6.934997 6.025917 43 H 2.133653 7.924433 3.976084 6.558098 4.528855 44 H 2.785122 5.162858 2.717453 3.615224 2.595564 45 H 4.093635 4.587895 3.808336 2.507213 3.089908 46 H 4.294053 7.284423 6.152544 2.665244 3.062199 47 H 4.448208 8.523815 6.767987 3.942090 2.518464 48 H 3.120801 7.771673 5.644167 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269453 8.879634 10.194098 7.491476 5.571801 42 H 11.069002 12.228265 13.945845 11.707572 9.593788 43 H 9.642456 11.080598 13.085194 11.601530 9.275513 44 H 5.970060 7.005069 8.972233 8.267503 6.075625 45 H 4.825236 5.458166 7.269083 6.604360 4.537458 46 H 5.807186 6.869179 8.447682 6.360231 4.012926 47 H 5.387685 6.975020 8.873091 7.526451 5.129209 48 H 6.709981 8.108904 9.924242 8.078604 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488307 0.000000 45 H 4.550865 7.162900 6.057594 1.779488 0.000000 46 H 3.532091 6.495019 6.137265 4.755937 4.368286 47 H 4.903765 6.924683 6.030560 4.929585 4.843698 48 H 3.521081 5.198985 4.637149 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241143201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000037 0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= 0.000009 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3122 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 -0.000004412 -0.000002103 2 9 -0.000001230 -0.000001878 -0.000000556 3 9 0.000001985 0.000004354 0.000001530 4 8 0.000000729 0.000001262 0.000000357 5 7 -0.000002901 0.000001022 0.000001392 6 7 -0.000003075 0.000002032 0.000001931 7 7 -0.000004049 0.000003180 0.000002890 8 7 0.000000883 -0.000001266 -0.000000758 9 7 0.000001296 0.000001616 0.000000448 10 6 -0.000003752 0.000003354 0.000002664 11 6 -0.000003577 0.000001865 0.000001979 12 6 -0.000002024 -0.000000349 0.000000463 13 6 0.000000002 -0.000000022 0.000000027 14 6 0.000000942 -0.000001543 -0.000001105 15 6 0.000002892 -0.000001206 -0.000001466 16 6 0.000000606 -0.000002241 -0.000001318 17 6 0.000000054 -0.000003991 -0.000001951 18 6 0.000000409 -0.000002256 -0.000001226 19 6 0.000001179 0.000000924 0.000000198 20 6 0.000000588 -0.000001432 -0.000000859 21 6 -0.000000170 -0.000002197 -0.000001107 22 6 -0.000000081 -0.000001395 -0.000000647 23 6 0.000000908 0.000000184 -0.000000207 24 6 0.000001729 0.000000960 -0.000000168 25 6 0.000001439 0.000000200 -0.000000397 26 6 0.000000230 0.000000658 0.000000253 27 6 0.000001036 0.000002258 0.000000765 28 6 0.000001120 0.000002836 0.000001021 29 6 0.000000558 0.000001816 0.000000752 30 6 -0.000000223 0.000000231 0.000000156 31 6 -0.000000373 -0.000000336 -0.000000064 32 1 -0.000004139 0.000004250 0.000003325 33 1 -0.000003562 0.000001322 0.000001706 34 1 0.000000683 0.000000880 0.000000223 35 1 0.000000315 -0.000002514 -0.000001323 36 1 -0.000000228 -0.000004918 -0.000002358 37 1 -0.000000856 -0.000003467 -0.000001422 38 1 -0.000000548 -0.000002060 -0.000000813 39 1 0.000002413 0.000002198 0.000000358 40 1 0.000002093 0.000000782 -0.000000237 41 1 0.000001509 0.000003039 0.000001031 42 1 0.000000701 0.000002334 0.000000929 43 1 -0.000000763 -0.000000586 -0.000000055 44 1 -0.000002649 -0.000001301 0.000000167 45 1 -0.000002236 -0.000000852 0.000000268 46 1 0.000003500 -0.000000225 -0.000001154 47 1 0.000003540 -0.000002311 -0.000002196 48 1 0.000003135 -0.000000796 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001864 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 0.000000035 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 68 DE= -3.46D-11 DEPred=-4.49D-11 R= 7.70D-01 Trust test= 7.70D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00111 0.00276 0.00296 0.00412 0.00691 Eigenvalues --- 0.01008 0.01075 0.01297 0.01419 0.01642 Eigenvalues --- 0.01653 0.01818 0.01912 0.02097 0.02103 Eigenvalues --- 0.02152 0.02162 0.02192 0.02199 0.02202 Eigenvalues --- 0.02209 0.02221 0.02227 0.02228 0.02237 Eigenvalues --- 0.02260 0.02265 0.02285 0.02300 0.02447 Eigenvalues --- 0.02484 0.02652 0.02878 0.03575 0.04591 Eigenvalues --- 0.04954 0.05071 0.05355 0.05531 0.05575 Eigenvalues --- 0.05680 0.05984 0.06509 0.06987 0.07586 Eigenvalues --- 0.07905 0.08210 0.08660 0.09525 0.12723 Eigenvalues --- 0.15258 0.15404 0.15885 0.15972 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16025 0.16045 0.16132 0.16823 0.17565 Eigenvalues --- 0.18895 0.19878 0.21945 0.21959 0.22059 Eigenvalues --- 0.22743 0.22983 0.23431 0.23731 0.24193 Eigenvalues --- 0.24616 0.24838 0.24919 0.24979 0.24998 Eigenvalues --- 0.25268 0.25902 0.26085 0.27330 0.28084 Eigenvalues --- 0.28927 0.29316 0.29636 0.30870 0.32665 Eigenvalues --- 0.33340 0.33637 0.34026 0.34533 0.34637 Eigenvalues --- 0.34695 0.34756 0.35027 0.35391 0.35490 Eigenvalues --- 0.35511 0.35545 0.35587 0.35598 0.35738 Eigenvalues --- 0.35827 0.35973 0.36295 0.36342 0.37307 Eigenvalues --- 0.39041 0.39415 0.40468 0.42531 0.43068 Eigenvalues --- 0.43152 0.44123 0.45819 0.45972 0.46684 Eigenvalues --- 0.46963 0.47298 0.47471 0.47750 0.47989 Eigenvalues --- 0.48482 0.49166 0.50322 0.50888 0.52736 Eigenvalues --- 0.53500 0.53914 0.54429 0.57257 0.60000 Eigenvalues --- 0.65074 0.68966 1.30207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.81350047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69621 0.30379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 -0.00000 0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 -0.00000 0.00000 2.06394 A76 2.09426 0.00000 -0.00000 0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 -0.00000 0.00000 -0.00000 2.07842 A79 2.12536 0.00000 -0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 -0.00000 0.00000 0.00000 2.14863 A84 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00101 D2 3.12137 -0.00000 -0.00000 -0.00000 -0.00000 3.12137 D3 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 0.00000 -0.00000 -0.00000 -0.00000 -3.10957 D5 1.16887 0.00000 0.00000 -0.00001 -0.00001 1.16886 D6 -0.95555 -0.00000 0.00000 -0.00001 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0.00720 D25 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D28 0.01187 0.00000 -0.00000 0.00000 0.00000 0.01187 D29 3.13904 -0.00000 -0.00000 0.00000 0.00000 3.13904 D30 0.92123 -0.00000 -0.00000 0.00000 0.00000 0.92123 D31 3.05094 -0.00000 -0.00000 0.00000 0.00000 3.05094 D32 -1.11661 0.00000 -0.00000 0.00000 0.00000 -1.11661 D33 3.04598 -0.00000 -0.00000 0.00000 -0.00000 3.04598 D34 -1.10749 -0.00000 -0.00000 0.00000 -0.00000 -1.10749 D35 1.00815 -0.00000 -0.00000 0.00000 0.00000 1.00815 D36 -1.13201 0.00000 -0.00000 0.00000 -0.00000 -1.13201 D37 0.99770 -0.00000 -0.00000 0.00000 -0.00000 0.99770 D38 3.11334 0.00000 -0.00000 0.00000 -0.00000 3.11334 D39 -0.99680 0.00000 -0.00000 0.00000 -0.00000 -0.99681 D40 1.12615 -0.00000 -0.00000 0.00000 -0.00000 1.12614 D41 -3.09267 0.00000 -0.00000 0.00000 -0.00000 -3.09267 D42 -3.11765 -0.00000 -0.00000 -0.00000 -0.00000 -3.11765 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-0.00112 D115 -0.00170 0.00000 -0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.948026D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964131 7.929892 6.648866 2 9 0 -2.037568 10.789946 2.893228 3 9 0 2.327129 9.578270 -0.075649 4 8 0 1.106914 8.410592 4.411567 5 7 0 1.141270 11.148661 5.065999 6 7 0 2.166207 10.869295 5.895514 7 7 0 2.746651 12.497949 4.439411 8 7 0 -0.478321 7.356347 6.487917 9 7 0 3.707284 4.247079 12.059650 10 6 0 3.101882 11.703072 5.483612 11 6 0 1.508035 12.114895 4.202008 12 6 0 -0.087008 10.386184 5.128831 13 6 0 -0.047952 9.169276 4.169090 14 6 0 -1.327998 8.296899 4.356261 15 6 0 -1.292894 7.067529 3.438561 16 6 0 -1.457415 7.850996 5.789333 17 6 0 -2.195862 7.247620 8.025634 18 6 0 -0.874422 7.014060 7.765967 19 6 0 2.936642 4.718726 11.336199 20 6 0 0.109128 6.433438 8.698338 21 6 0 -0.140619 6.390723 10.075608 22 6 0 0.781066 5.827107 10.943558 23 6 0 1.976463 5.303341 10.438318 24 6 0 2.241979 5.350250 9.066012 25 6 0 1.311265 5.912917 8.205223 26 6 0 0.046130 9.669477 2.732557 27 6 0 1.161506 9.374753 1.949899 28 6 0 1.245191 9.874591 0.659129 29 6 0 0.256635 10.669360 0.100958 30 6 0 -0.860706 10.970370 0.873276 31 6 0 -0.943755 10.468663 2.161024 32 1 0 4.072731 11.744222 5.955830 33 1 0 0.845916 12.498900 3.437782 34 1 0 1.017187 8.018943 5.297466 35 1 0 -2.197841 8.911705 4.109471 36 1 0 -2.752775 7.038166 8.926548 37 1 0 -1.053547 6.817873 10.477047 38 1 0 0.587989 5.796997 12.009899 39 1 0 3.171699 4.944705 8.683186 40 1 0 1.506384 5.947863 7.139674 41 1 0 1.959974 8.766581 2.354905 42 1 0 0.366800 11.039888 -0.911002 43 1 0 -1.666937 11.587396 0.494315 44 1 0 -0.928730 11.038044 4.887282 45 1 0 -0.183392 10.043588 6.160900 46 1 0 -0.398681 6.477205 3.647637 47 1 0 -2.175101 6.444817 3.602901 48 1 0 -1.273763 7.373837 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810742 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670116 4.225453 4.794528 0.000000 5 N 5.451628 3.867120 5.505355 2.815401 0.000000 6 N 5.960536 5.166405 6.111254 3.060950 1.347826 7 N 7.639494 5.310058 5.393171 4.404089 2.188708 8 N 2.556190 5.209860 7.475820 2.817026 4.361945 9 N 9.345987 12.642615 13.326360 9.087900 10.155166 10 C 7.238177 5.827335 6.001701 3.996199 2.079849 11 C 6.595576 4.004959 5.040211 3.731846 1.347073 12 C 4.076973 2.994266 5.793737 2.417205 1.447061 13 C 4.023613 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838431 15 C 3.720586 3.835142 5.635429 2.917129 5.022882 16 C 1.736436 4.166705 7.190568 2.964317 4.260395 17 C 1.717912 6.238166 9.566616 5.032128 5.925707 18 C 2.540383 6.273261 8.849634 4.138597 5.333644 19 C 8.191569 11.527629 12.418411 8.057810 9.158757 20 C 3.985553 7.568802 9.580832 4.825051 6.040904 21 C 4.699343 8.633548 10.922373 6.141463 7.026905 22 C 6.073927 9.868246 11.742421 7.031890 7.936900 23 C 6.757824 10.155967 11.355240 6.836143 7.982927 24 C 6.292910 9.274054 10.072406 5.684885 7.129742 25 C 4.976891 7.950936 9.112608 4.546643 6.107097 26 C 5.236917 2.371300 3.619019 2.351410 2.971913 27 C 6.417850 3.623081 2.345834 2.644315 3.585699 28 C 7.574773 4.074994 1.341005 4.030286 4.588524 29 C 7.794429 3.615893 2.347044 4.940280 5.065959 30 C 6.857575 2.344731 3.605647 4.789937 4.649583 31 C 5.537869 1.354906 4.061304 3.675030 3.639863 32 H 8.034105 6.901155 6.642079 4.721643 3.120891 33 H 6.760425 3.395813 4.802943 4.210777 2.135760 34 H 4.205366 4.773924 5.746113 0.972757 3.140717 35 H 2.828371 2.243373 6.199588 3.356156 4.131413 36 H 2.455134 7.140611 10.644111 6.096376 6.852998 37 H 4.420621 8.617422 11.419638 6.632827 7.269964 38 H 6.775506 10.720857 12.782140 8.052007 8.784314 39 H 7.120268 9.737912 9.944869 5.875580 7.462959 40 H 4.914757 7.351032 8.118765 3.696914 5.610858 41 H 6.586726 4.512665 2.588674 2.254839 3.700624 42 H 8.827161 4.507285 2.583996 5.982534 6.027950 43 H 7.275888 2.555011 4.507107 5.755971 5.383197 44 H 4.111769 2.295065 6.112466 3.357627 2.080643 45 H 3.526801 3.830496 6.738975 2.718775 2.043214 46 H 4.207043 4.674914 5.559631 2.566786 5.119150 47 H 3.479356 4.404849 6.604568 3.910222 5.938444 48 H 4.615475 3.536413 4.889423 3.290643 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436808 6.405692 0.000000 9 N 9.177430 11.272431 7.630926 0.000000 10 C 1.319218 1.359549 5.720183 9.960051 0.000000 11 C 2.202878 1.318052 5.640458 11.334979 2.086254 12 C 2.428616 3.600622 3.343673 10.006073 3.468297 13 C 3.282240 4.354646 2.974708 10.029494 4.250828 14 C 4.603909 5.853076 2.480030 10.054715 5.700594 15 C 5.696966 6.841717 3.169467 10.357600 6.707053 16 C 4.717206 6.410198 1.300509 8.887025 5.976550 17 C 6.056532 8.053284 2.307886 7.753945 7.374213 18 C 5.254222 7.365540 1.381110 6.861773 6.557969 19 C 8.247674 10.397985 6.490366 1.157463 9.113790 20 C 5.635976 7.865957 2.466337 5.387514 6.860035 21 C 6.546162 8.797798 3.730683 4.830941 7.734422 22 C 7.268083 9.521953 4.876204 3.507835 8.350100 23 C 7.186996 9.399067 5.083942 2.596179 8.171428 24 C 6.365348 8.529345 4.251003 3.510837 7.343798 25 C 5.534561 7.720384 2.869712 4.834514 6.643747 26 C 3.992315 4.266898 4.441660 11.393028 4.587094 27 C 4.337160 4.297058 5.230355 11.618136 4.655455 28 C 5.409014 4.840136 6.579272 12.950006 5.483273 29 C 6.104368 5.325983 7.232529 14.005820 6.175513 30 C 5.864749 5.297531 6.688167 13.827658 6.123247 31 C 4.876349 4.788335 5.350247 12.582649 5.378711 32 H 2.098565 2.150842 6.344182 9.674570 1.080385 33 H 3.230979 2.148501 6.123951 12.272594 3.147721 34 H 3.130880 4.877376 2.023055 8.196994 4.237146 35 H 5.105587 6.117026 3.321580 10.946898 6.145491 36 H 6.932611 8.954737 3.349821 7.703172 8.239670 37 H 6.911677 9.119091 4.066201 5.637298 8.128170 38 H 8.099672 10.338030 5.836169 3.483493 9.153895 39 H 6.624417 8.674203 4.894678 3.489131 7.477812 40 H 5.118964 7.192587 2.519458 5.651795 6.197627 41 H 4.123087 4.345933 5.001583 10.847168 4.440242 42 H 7.042416 6.034613 8.308231 15.017952 6.986528 43 H 6.661953 5.989379 7.432218 14.714601 6.902761 44 H 3.259393 3.979992 4.039777 10.911127 4.128402 45 H 2.504563 4.191965 2.723084 9.139591 3.742410 46 H 5.560760 6.838814 2.974294 9.622596 6.552437 47 H 6.609011 7.846260 3.468900 10.533238 7.683285 48 H 6.028159 6.827843 4.174226 11.317479 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956595 2.519849 1.506411 2.483348 17 C 7.213135 4.763330 4.814479 3.913881 4.678570 18 C 6.663063 4.352668 4.273819 3.671171 4.347921 19 C 10.375014 8.932746 8.948891 8.928046 9.261670 20 C 7.379219 5.329545 5.293729 4.938770 5.480236 21 C 8.365607 6.359024 6.528085 6.144453 6.770243 22 C 9.247338 7.439744 7.599394 7.344420 7.884475 23 C 9.247067 7.634387 7.638516 7.541371 7.924497 24 C 8.364067 6.803396 6.618805 6.603728 6.863860 25 C 7.384374 5.606199 5.361130 5.240571 5.553003 26 C 3.205701 2.504700 1.524034 2.531523 3.010243 27 C 3.563770 3.561936 2.535709 3.626290 3.682863 28 C 4.200005 4.691984 3.806510 4.772756 4.695393 29 C 4.524841 5.047553 4.346577 5.123206 5.149158 30 C 4.242797 4.364588 3.842772 4.415540 4.690378 31 C 3.589842 3.090096 2.554056 3.111795 3.649892 32 H 3.129051 4.453272 5.177144 6.603827 7.549705 33 H 1.081621 2.862441 3.524231 4.819369 5.837320 34 H 4.268229 2.617539 1.931585 2.542247 3.114032 35 H 4.899235 2.769259 2.166084 1.093398 2.161027 36 H 8.139346 5.721729 5.872913 4.949941 5.678918 37 H 8.602107 6.501573 6.806661 6.302925 7.046978 38 H 10.085905 8.298515 8.558912 8.276394 8.866781 39 H 8.617445 7.270647 6.970669 7.085673 7.207293 40 H 6.830971 5.126507 4.649498 4.615092 4.773662 41 H 3.850616 3.808926 2.735909 3.877730 3.826518 42 H 5.347984 6.092032 5.429415 6.175790 6.119879 43 H 4.909755 5.041610 4.687472 5.084966 5.407189 44 H 2.750824 1.091679 2.187205 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760030 4.183187 46 H 5.977160 4.191800 2.764448 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809021 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237674 5.764882 10.338648 6.787227 27 C 4.890996 7.260246 6.598827 10.626962 7.436415 28 C 6.141499 8.544426 7.948744 11.976801 8.818223 29 C 6.575619 8.973491 8.566964 12.993195 9.585392 30 C 5.852707 8.172988 7.947437 12.766192 9.097028 31 C 4.503405 6.807094 6.584411 11.502308 7.754230 32 H 6.765165 7.987414 7.079926 8.921696 7.171885 33 H 5.695449 7.607676 7.195569 11.282164 8.062638 34 H 2.528596 4.285034 3.268251 7.144371 3.860612 35 H 2.120205 4.255057 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354897 9.899629 7.007734 42 H 7.641419 10.040517 9.645605 14.019811 10.659512 43 H 6.483965 8.708283 8.626726 13.635176 9.850060 44 H 3.354173 5.081554 4.947951 9.821579 6.066605 45 H 2.562939 3.917231 3.497399 8.054346 4.422368 46 H 2.755918 4.794815 4.180333 8.563329 5.076354 47 H 2.696831 4.495051 4.398513 9.429379 5.584023 48 H 3.437351 5.711750 5.402552 10.237562 6.526032 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043972 9.095299 9.064661 7.974341 6.757394 27 C 8.753692 9.675559 9.449541 8.246400 7.150932 28 C 10.135476 11.061963 10.819595 9.598902 8.523073 29 C 10.860856 11.886313 11.773402 10.611631 9.455957 30 C 10.304106 11.426248 11.474092 10.408329 9.168028 31 C 8.939533 10.082259 10.184391 9.166565 7.897612 32 H 7.961460 8.409801 8.122314 7.342191 6.832978 33 H 9.074349 10.042595 10.102560 9.204844 8.143723 34 H 5.179020 6.061209 5.892628 4.777444 3.602344 35 H 6.795756 8.068046 8.396393 7.547400 6.171040 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153977 8.794082 7.535901 6.541441 42 H 11.940595 12.956670 12.818192 11.637400 10.501591 43 H 11.006191 12.180326 12.314501 11.298478 10.026341 44 H 7.009810 8.170419 8.493584 7.737324 6.503325 45 H 5.354455 6.448465 6.740269 6.029056 4.845173 46 H 6.433730 7.419225 7.289212 6.132038 4.900400 47 H 6.785129 7.937615 8.078451 7.110151 5.798192 48 H 7.830436 8.931646 8.923162 7.811629 6.529236 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489728 6.288525 7.070888 7.125308 33 H 3.023679 3.474721 3.842828 3.850826 3.438844 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020371 4.968549 5.018166 4.061895 36 H 7.288565 8.333959 9.611413 10.006656 9.159549 37 H 8.325746 9.173677 10.536566 11.145122 10.464838 38 H 10.067710 10.692655 12.078852 12.871387 12.364744 39 H 8.215999 8.306827 9.612529 10.720258 10.656624 40 H 5.950246 6.228666 7.581878 8.567259 8.372361 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894572 4.944686 4.015153 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350497 3.703010 4.814118 5.530148 5.300857 47 H 4.011208 4.738131 5.668116 6.001976 5.446018 48 H 2.670071 3.182465 3.949124 4.294568 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418157 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862869 4.853635 0.000000 35 H 2.791647 7.124063 4.752220 3.541859 0.000000 36 H 7.798280 8.806797 8.537959 5.323981 5.198300 37 H 9.082761 8.425499 9.243012 5.706011 6.799968 38 H 11.007772 9.174130 10.884081 7.083644 8.937506 39 H 9.486289 7.381312 9.486274 5.055291 8.092461 40 H 7.157358 6.448674 7.553562 2.814678 5.629189 41 H 3.371398 5.128037 4.042766 3.179068 4.515196 42 H 3.388392 7.834756 4.611961 6.934997 6.025919 43 H 2.133653 7.924427 3.976087 6.558098 4.528856 44 H 2.785121 5.162858 2.717447 3.615220 2.595564 45 H 4.093635 4.587897 3.808334 2.507209 3.089907 46 H 4.294050 7.284419 6.152550 2.665253 3.062199 47 H 4.448208 8.523812 6.767993 3.942097 2.518465 48 H 3.120799 7.771670 5.644174 3.757220 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879637 10.194100 7.491472 5.571797 42 H 11.069007 12.228264 13.945842 11.707569 9.593787 43 H 9.642463 11.080593 13.085186 11.601524 9.275511 44 H 5.970078 7.005062 8.972218 8.267478 6.075607 45 H 4.825256 5.458161 7.269068 6.604330 4.537434 46 H 5.807180 6.869188 8.447699 6.360261 4.012953 47 H 5.387670 6.975022 8.873103 7.526480 5.129235 48 H 6.709973 8.108907 9.924252 8.078629 5.685062 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941254 4.488307 0.000000 45 H 4.550865 7.162899 6.057594 1.779487 0.000000 46 H 3.532089 6.495016 6.137261 4.755936 4.368287 47 H 4.903766 6.924684 6.030560 4.929585 4.843699 48 H 3.521085 5.198985 4.637146 4.447560 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242585540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000029 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3230 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000004238 -0.000002143 2 9 -0.000001180 -0.000001922 -0.000000580 3 9 0.000001989 0.000004364 0.000001508 4 8 0.000000759 0.000001328 0.000000412 5 7 -0.000002912 0.000001139 0.000001405 6 7 -0.000003048 0.000002108 0.000001885 7 7 -0.000004074 0.000003233 0.000002835 8 7 0.000000669 -0.000001411 -0.000001092 9 7 0.000001185 0.000001628 0.000000345 10 6 -0.000003775 0.000003275 0.000002808 11 6 -0.000003566 0.000001730 0.000001969 12 6 -0.000002029 -0.000000461 0.000000410 13 6 -0.000000062 0.000000105 -0.000000056 14 6 0.000000869 -0.000001676 -0.000000981 15 6 0.000002938 -0.000001193 -0.000001453 16 6 0.000000588 -0.000002225 -0.000001275 17 6 -0.000000064 -0.000003850 -0.000001900 18 6 0.000000516 -0.000002280 -0.000001218 19 6 0.000001094 0.000001025 0.000000135 20 6 0.000000665 -0.000001453 -0.000000868 21 6 -0.000000098 -0.000002215 -0.000001004 22 6 0.000000199 -0.000001526 -0.000000783 23 6 0.000000899 0.000000161 -0.000000223 24 6 0.000001644 0.000000944 0.000000136 25 6 0.000001536 0.000000134 -0.000000352 26 6 0.000000210 0.000000638 0.000000235 27 6 0.000001011 0.000002267 0.000000804 28 6 0.000001146 0.000002792 0.000001105 29 6 0.000000578 0.000001845 0.000000678 30 6 -0.000000278 0.000000209 0.000000215 31 6 -0.000000383 -0.000000347 0.000000047 32 1 -0.000004111 0.000004296 0.000003334 33 1 -0.000003544 0.000001316 0.000001692 34 1 0.000000704 0.000000851 0.000000243 35 1 0.000000335 -0.000002536 -0.000001327 36 1 -0.000000251 -0.000004912 -0.000002273 37 1 -0.000000917 -0.000003417 -0.000001419 38 1 -0.000000557 -0.000002047 -0.000000866 39 1 0.000002334 0.000002209 0.000000361 40 1 0.000002070 0.000000797 -0.000000278 41 1 0.000001520 0.000003072 0.000001022 42 1 0.000000697 0.000002326 0.000000914 43 1 -0.000000771 -0.000000602 -0.000000075 44 1 -0.000002654 -0.000001281 0.000000147 45 1 -0.000002187 -0.000000851 0.000000253 46 1 0.000003444 -0.000000212 -0.000001182 47 1 0.000003545 -0.000002318 -0.000002213 48 1 0.000003157 -0.000000821 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000071 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 69 DE= 3.18D-12 DEPred=-6.95D-12 R=-4.58D-01 Trust test=-4.58D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00237 0.00316 0.00420 0.00685 Eigenvalues --- 0.00979 0.01031 0.01295 0.01453 0.01643 Eigenvalues --- 0.01685 0.01826 0.01916 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02191 0.02200 0.02202 Eigenvalues --- 0.02209 0.02222 0.02225 0.02228 0.02237 Eigenvalues --- 0.02261 0.02267 0.02284 0.02299 0.02439 Eigenvalues --- 0.02483 0.02670 0.02872 0.03567 0.04598 Eigenvalues --- 0.04950 0.05172 0.05368 0.05536 0.05570 Eigenvalues --- 0.05682 0.05978 0.06508 0.06908 0.07422 Eigenvalues --- 0.07866 0.08221 0.08624 0.09525 0.12735 Eigenvalues --- 0.15084 0.15403 0.15880 0.15966 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16028 0.16057 0.16128 0.16816 0.17703 Eigenvalues --- 0.18904 0.19683 0.21867 0.22019 0.22102 Eigenvalues --- 0.22846 0.22979 0.23485 0.23752 0.24136 Eigenvalues --- 0.24609 0.24840 0.24924 0.24966 0.24997 Eigenvalues --- 0.25253 0.25823 0.26014 0.27165 0.28123 Eigenvalues --- 0.28882 0.29270 0.29628 0.30841 0.32519 Eigenvalues --- 0.33190 0.33596 0.34096 0.34538 0.34617 Eigenvalues --- 0.34672 0.34756 0.35033 0.35396 0.35490 Eigenvalues --- 0.35517 0.35549 0.35571 0.35595 0.35743 Eigenvalues --- 0.35829 0.35931 0.36243 0.36370 0.37256 Eigenvalues --- 0.39025 0.39410 0.40462 0.42518 0.43088 Eigenvalues --- 0.43131 0.44117 0.45819 0.45983 0.46662 Eigenvalues --- 0.46950 0.47285 0.47481 0.47770 0.47987 Eigenvalues --- 0.48507 0.49220 0.50517 0.50855 0.52501 Eigenvalues --- 0.53542 0.54005 0.54463 0.57256 0.59950 Eigenvalues --- 0.65121 0.68518 1.30247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.16441192D-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= 1.70927526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87467 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91583 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00001 -0.00001 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91497 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89485 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13176 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 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0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.310499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964097 7.929997 6.648903 2 9 0 -2.037583 10.789913 2.893205 3 9 0 2.327145 9.578269 -0.075641 4 8 0 1.106929 8.410630 4.411588 5 7 0 1.141241 11.148698 5.065990 6 7 0 2.166154 10.869379 5.895549 7 7 0 2.746625 12.497983 4.439400 8 7 0 -0.478316 7.356337 6.487917 9 7 0 3.707256 4.246959 12.059612 10 6 0 3.101833 11.703150 5.483643 11 6 0 1.508022 12.114902 4.201972 12 6 0 -0.087030 10.386208 5.128819 13 6 0 -0.047949 9.169290 4.169092 14 6 0 -1.327984 8.296894 4.356264 15 6 0 -1.292851 7.067511 3.438584 16 6 0 -1.457402 7.851016 5.789343 17 6 0 -2.195832 7.247717 8.025668 18 6 0 -0.874407 7.014091 7.765980 19 6 0 2.936621 4.718632 11.336170 20 6 0 0.109134 6.433438 8.698341 21 6 0 -0.140599 6.390729 10.075614 22 6 0 0.781077 5.827084 10.943554 23 6 0 1.976452 5.303279 10.438300 24 6 0 2.241954 5.350181 9.065991 25 6 0 1.311248 5.912878 8.205213 26 6 0 0.046133 9.669475 2.732555 27 6 0 1.161516 9.374759 1.949904 28 6 0 1.245200 9.874583 0.659129 29 6 0 0.256634 10.669332 0.100946 30 6 0 -0.860715 10.970334 0.873255 31 6 0 -0.943762 10.468640 2.161009 32 1 0 4.072667 11.744332 5.955891 33 1 0 0.845922 12.498866 3.437709 34 1 0 1.017191 8.018964 5.297479 35 1 0 -2.197835 8.911682 4.109458 36 1 0 -2.752737 7.038304 8.926597 37 1 0 -1.053510 6.817907 10.477064 38 1 0 0.588011 5.796978 12.009897 39 1 0 3.171657 4.944605 8.683155 40 1 0 1.506357 5.947818 7.139662 41 1 0 1.959991 8.766602 2.354921 42 1 0 0.366797 11.039849 -0.911018 43 1 0 -1.666953 11.587343 0.494283 44 1 0 -0.928759 11.038055 4.887261 45 1 0 -0.183413 10.043620 6.160891 46 1 0 -0.398633 6.477201 3.647679 47 1 0 -2.175051 6.444790 3.602922 48 1 0 -1.273711 7.373804 2.390238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810698 0.000000 3 F 8.713984 5.415992 0.000000 4 O 4.670100 4.225450 4.794531 0.000000 5 N 5.451554 3.867124 5.505359 2.815392 0.000000 6 N 5.960451 5.166410 6.111300 3.060971 1.347826 7 N 7.639420 5.310072 5.393170 4.404070 2.188708 8 N 2.556190 5.209867 7.475820 2.817033 4.361977 9 N 9.345988 12.642643 13.326362 9.087911 10.155253 10 C 7.238094 5.827346 6.001742 3.996202 2.079848 11 C 6.595509 4.004970 5.040183 3.731816 1.347074 12 C 4.076903 2.994262 5.793739 2.417202 1.447062 13 C 4.023583 2.865825 4.881198 1.402894 2.477227 14 C 2.840364 2.976444 5.885887 2.438195 3.838433 15 C 3.720631 3.835146 5.635428 2.917130 5.022882 16 C 1.736436 4.166694 7.190565 2.964316 4.260386 17 C 1.717912 6.238139 9.566608 5.032114 5.925656 18 C 2.540384 6.273257 8.849630 4.138594 5.333644 19 C 8.191570 11.527654 12.418412 8.057819 9.158836 20 C 3.985553 7.568810 9.580830 4.825053 6.040935 21 C 4.699344 8.633561 10.922369 6.141459 7.026927 22 C 6.073928 9.868264 11.742418 7.031890 7.936942 23 C 6.757825 10.155988 11.355240 6.836151 7.982995 24 C 6.292912 9.274072 10.072409 5.684901 7.129823 25 C 4.976892 7.950948 9.112611 4.546659 6.107162 26 C 5.236892 2.371300 3.619019 2.351410 2.971916 27 C 6.417835 3.623081 2.345834 2.644317 3.585703 28 C 7.574759 4.074995 1.341005 4.030288 4.588529 29 C 7.794408 3.615893 2.347044 4.940281 5.065964 30 C 6.857548 2.344732 3.605648 4.789938 4.649588 31 C 5.537838 1.354906 4.061305 3.675030 3.639867 32 H 8.034018 6.901167 6.642142 4.721657 3.120890 33 H 6.760368 3.395822 4.802867 4.210729 2.135760 34 H 4.205344 4.773923 5.746114 0.972757 3.140733 35 H 2.828364 2.243369 6.199583 3.356158 4.131419 36 H 2.455133 7.140577 10.644102 6.096360 6.852933 37 H 4.420623 8.617433 11.419632 6.632817 7.269966 38 H 6.775507 10.720877 12.782134 8.052003 8.784350 39 H 7.120268 9.737932 9.944875 5.875603 7.463057 40 H 4.914757 7.351040 8.118772 3.696941 5.610933 41 H 6.586716 4.512664 2.588674 2.254842 3.700625 42 H 8.827142 4.507286 2.583996 5.982535 6.027955 43 H 7.275858 2.555012 4.507107 5.755972 5.383203 44 H 4.111691 2.295065 6.112469 3.357626 2.080646 45 H 3.526720 3.830493 6.738975 2.718768 2.043212 46 H 4.207085 4.674920 5.559640 2.566791 5.119150 47 H 3.479430 4.404848 6.604565 3.910225 5.938443 48 H 4.615515 3.536421 4.889415 3.290639 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260458 0.000000 8 N 4.436844 6.405715 0.000000 9 N 9.177532 11.272525 7.630925 0.000000 10 C 1.319218 1.359550 5.720211 9.960155 0.000000 11 C 2.202878 1.318052 5.640481 11.335063 2.086253 12 C 2.428615 3.600624 3.343706 10.006141 3.468297 13 C 3.282256 4.354641 2.974721 10.029516 4.250837 14 C 4.603920 5.853076 2.480026 10.054709 5.700600 15 C 5.696981 6.841712 3.169435 10.357543 6.707061 16 C 4.717198 6.410187 1.300509 8.887024 5.976539 17 C 6.056465 8.053229 2.307886 7.753947 7.374146 18 C 5.254215 7.365533 1.381110 6.861773 6.557959 19 C 8.247766 10.398068 6.490365 1.157463 9.113882 20 C 5.636005 7.865980 2.466337 5.387514 6.860058 21 C 6.546171 8.797813 3.730686 4.830940 7.734428 22 C 7.268118 9.521990 4.876206 3.507834 8.350131 23 C 7.187074 9.399135 5.083941 2.596179 8.171503 24 C 6.365453 8.529426 4.251000 3.510836 7.343897 25 C 5.534647 7.720445 2.869708 4.834514 6.643824 26 C 3.992342 4.266900 4.441666 11.393045 4.587115 27 C 4.337200 4.297056 5.230357 11.618146 4.655486 28 C 5.409054 4.840139 6.579273 12.950014 5.483309 29 C 6.104401 5.325993 7.232530 14.005833 6.175546 30 C 5.864773 5.297546 6.688171 13.827678 6.123273 31 C 4.876368 4.788346 5.350253 12.582671 5.378731 32 H 2.098564 2.150842 6.344210 9.674685 1.080385 33 H 3.230979 2.148501 6.123968 12.272669 3.147720 34 H 3.130921 4.877381 2.023057 8.197006 4.237170 35 H 5.105595 6.117034 3.321583 10.946903 6.145499 36 H 6.932523 8.954665 3.349821 7.703175 8.239582 37 H 6.911652 9.119083 4.066208 5.637297 8.128144 38 H 8.099693 10.338061 5.836173 3.483492 9.153915 39 H 6.624554 8.674308 4.894673 3.489131 7.477946 40 H 5.119073 7.192659 2.519449 5.651795 6.197725 41 H 4.123133 4.345923 5.001584 10.847171 4.440273 42 H 7.042450 6.034625 8.308232 15.017964 6.986564 43 H 6.661972 5.989398 7.432222 14.714625 6.902785 44 H 3.259385 3.980003 4.039808 10.911198 4.128401 45 H 2.504546 4.191963 2.723124 9.139665 3.742398 46 H 5.560780 6.838807 2.974252 9.622521 6.552447 47 H 6.609023 7.846256 3.468865 10.533167 7.683291 48 H 6.028177 6.827838 4.174198 11.317419 6.888960 11 12 13 14 15 11 C 0.000000 12 C 2.528165 0.000000 13 C 3.331480 1.550320 0.000000 14 C 4.758563 2.549910 1.560320 0.000000 15 C 5.822698 3.914671 2.549687 1.534521 0.000000 16 C 5.430858 2.956588 2.519845 1.506410 2.483350 17 C 7.213091 4.763287 4.814460 3.913880 4.678589 18 C 6.663062 4.352672 4.273818 3.671168 4.347908 19 C 10.375089 8.932809 8.948911 8.928040 9.261616 20 C 7.379245 5.329574 5.293738 4.938766 5.480206 21 C 8.365631 6.359049 6.528092 6.144453 6.770221 22 C 9.247380 7.439783 7.599405 7.344419 7.884441 23 C 9.247131 7.634442 7.638534 7.541365 7.924449 24 C 8.364137 6.803460 6.618827 6.603719 6.863803 25 C 7.384427 5.606253 5.361148 5.240562 5.552951 26 C 3.205686 2.504700 1.524033 2.531523 3.010244 27 C 3.563743 3.561938 2.535709 3.626289 3.682863 28 C 4.199981 4.691985 3.806509 4.772754 4.695394 29 C 4.524828 5.047551 4.346575 5.123203 5.149159 30 C 4.242795 4.364586 3.842771 4.415537 4.690381 31 C 3.589841 3.090094 2.554054 3.111792 3.649896 32 H 3.129050 4.453271 5.177157 6.603837 7.549720 33 H 1.081621 2.862443 3.524202 4.819355 5.837291 34 H 4.268226 2.617555 1.931587 2.542239 3.114009 35 H 4.899241 2.769264 2.166086 1.093397 2.161026 36 H 8.139287 5.721676 5.872890 4.949940 5.678945 37 H 8.602115 6.501583 6.806663 6.302930 7.046971 38 H 10.085944 8.298550 8.558922 8.276394 8.866753 39 H 8.617531 7.270721 6.970695 7.085661 7.207225 40 H 6.831029 5.126566 4.649520 4.615079 4.773600 41 H 3.850583 3.808928 2.735909 3.877729 3.826515 42 H 5.347972 6.092031 5.429413 6.175787 6.119880 43 H 4.909760 5.041608 4.687471 5.084964 5.407194 44 H 2.750841 1.091679 2.187207 2.820514 4.242222 45 H 3.314895 1.091709 2.179465 2.760031 4.183185 46 H 5.977144 4.191802 2.764452 2.162653 1.091702 47 H 6.787788 4.714124 3.502573 2.171483 1.092275 48 H 5.787783 4.240591 2.809019 2.172625 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431131 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715774 3.026663 2.502292 3.722122 1.400382 22 C 5.972686 4.403889 3.774466 2.455440 2.420775 23 C 6.316259 5.197074 4.265627 1.438717 2.791342 24 C 5.538577 4.937293 3.764350 2.456649 2.420234 25 C 4.154303 3.756813 2.486501 3.724372 1.399728 26 C 3.861523 6.237657 5.764879 10.338663 6.787232 27 C 4.890993 7.260234 6.598824 10.626970 7.436416 28 C 6.141496 8.544415 7.948740 11.976808 8.818223 29 C 6.575613 8.973476 8.566959 12.993207 9.585393 30 C 5.852700 8.172969 7.947433 12.766210 9.097033 31 C 4.503397 6.807074 6.584407 11.502328 7.754235 32 H 6.765154 7.987340 7.079911 8.921797 7.171905 33 H 5.695437 7.607641 7.195570 11.282231 8.062663 34 H 2.528587 4.285016 3.268243 7.144382 3.860612 35 H 2.120204 4.255054 4.326947 9.806614 5.702776 36 H 3.490094 1.079662 2.208108 6.599676 2.933986 37 H 4.817175 2.738426 2.724067 4.589789 2.159493 38 H 6.862804 5.072327 4.650899 2.670713 3.405995 39 H 6.184623 5.877631 4.636229 2.672975 3.405275 40 H 3.772187 4.022555 2.682769 4.600786 2.148847 41 H 4.930733 7.192722 6.354893 9.899631 7.007732 42 H 7.641413 10.040503 9.645601 14.019821 10.659512 43 H 6.483958 8.708262 8.626723 13.635197 9.850066 44 H 3.354167 5.081509 4.947956 9.821644 6.066635 45 H 2.562930 3.917179 3.497403 8.054416 4.422403 46 H 2.755918 4.794831 4.180312 8.563257 5.076311 47 H 2.696837 4.495087 4.398503 9.429313 5.583989 48 H 3.437352 5.711767 5.402540 10.237506 6.526003 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043976 9.095307 9.064674 7.974356 6.757405 27 C 8.753691 9.675560 9.449547 8.246410 7.150939 28 C 10.135475 11.061964 10.819600 9.598910 8.523078 29 C 10.860858 11.886318 11.773410 10.611640 9.455962 30 C 10.304113 11.426260 11.474106 10.408343 9.168036 31 C 8.939541 10.082272 10.184407 9.166580 7.897623 32 H 7.961456 8.409826 8.122393 7.342302 6.833062 33 H 9.074379 10.042639 10.102616 9.204899 8.143763 34 H 5.179016 6.061209 5.892637 4.777461 3.602359 35 H 6.795767 8.068056 8.396397 7.547400 6.171038 36 H 2.926237 4.245352 5.259353 5.274100 4.278196 37 H 1.084919 2.136598 3.387664 3.873684 3.401833 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346637 9.153973 8.794083 7.535907 6.541447 42 H 11.940597 12.956675 12.818200 11.637408 10.501595 43 H 11.006201 12.180341 12.314518 11.298493 10.026350 44 H 7.009839 8.170462 8.493641 7.737385 6.503375 45 H 5.354484 6.448510 6.740332 6.029128 4.845235 46 H 6.433693 7.419175 7.289146 6.131964 4.900334 47 H 6.785106 7.937577 8.078393 7.110080 5.798129 48 H 7.830414 8.931613 8.923113 7.811571 6.529185 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823011 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383568 1.391234 0.000000 31 C 1.394712 2.381877 2.720313 2.392716 1.384523 32 H 5.559487 5.489773 6.288578 7.070934 7.125342 33 H 3.023633 3.474652 3.842757 3.850772 3.438814 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020367 4.968544 5.018159 4.061889 36 H 7.288545 8.333945 9.611399 10.006638 9.159526 37 H 8.325748 9.173674 10.536564 11.145124 10.464844 38 H 10.067717 10.692655 12.078853 12.871393 12.364756 39 H 8.216017 8.306840 9.612539 10.720269 10.656639 40 H 5.950258 6.228677 7.581885 8.567264 8.372368 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382508 2.167406 1.083671 44 H 2.732432 3.970374 4.894575 4.944687 4.015153 45 H 3.456323 4.470864 5.686730 6.108036 5.410788 46 H 3.350505 3.703018 4.814127 5.530158 5.300867 47 H 4.011208 4.738129 5.668113 6.001973 5.446017 48 H 2.670070 3.182459 3.949119 4.294568 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418183 0.000000 33 H 2.992449 4.162024 0.000000 34 H 4.436631 4.862900 4.853617 0.000000 35 H 2.791643 7.124073 4.752220 3.541855 0.000000 36 H 7.798254 8.806698 8.537914 5.323960 5.198297 37 H 9.082767 8.425459 9.243033 5.706001 6.799984 38 H 11.007785 9.174139 10.884127 7.083641 8.937519 39 H 9.486307 7.381468 9.486338 5.055315 8.092456 40 H 7.157367 6.448785 7.553599 2.814706 5.629180 41 H 3.371398 5.128085 4.042694 3.179069 4.515193 42 H 3.388391 7.834807 4.611910 6.934997 6.025912 43 H 2.133654 7.924458 3.976075 6.558098 4.528851 44 H 2.785122 5.162854 2.717474 3.615233 2.595572 45 H 4.093633 4.587882 3.808345 2.507222 3.089912 46 H 4.294059 7.284437 6.152516 2.665226 3.062199 47 H 4.448208 8.523824 6.767969 3.942076 2.518462 48 H 3.120805 7.771689 5.644138 3.757195 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310822 0.000000 38 H 4.712561 2.467075 0.000000 39 H 6.288186 4.957762 4.297555 0.000000 40 H 4.745754 4.295140 4.958357 2.482344 0.000000 41 H 8.269447 8.879629 10.194094 7.491484 5.571810 42 H 11.068989 12.228266 13.945848 11.707578 9.593791 43 H 9.642437 11.080603 13.085204 11.601540 9.275516 44 H 5.970020 7.005078 8.972258 8.267548 6.075658 45 H 4.825192 5.458172 7.269108 6.604412 4.537501 46 H 5.807204 6.869166 8.447653 6.360175 4.012876 47 H 5.387717 6.975020 8.873071 7.526394 5.129159 48 H 6.709997 8.108900 9.924224 8.078558 5.685001 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941255 4.488307 0.000000 45 H 4.550865 7.162898 6.057592 1.779488 0.000000 46 H 3.532094 6.495026 6.137271 4.755942 4.368283 47 H 4.903763 6.924681 6.030560 4.929589 4.843697 48 H 3.521074 5.198985 4.637154 4.447567 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723249 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241674268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000082 0.000026 -0.000019 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2379 2207. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2585 451. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000004446 -0.000002185 2 9 -0.000001254 -0.000001765 -0.000000631 3 9 0.000002242 0.000004312 0.000001335 4 8 0.000000855 0.000000902 0.000000234 5 7 -0.000003478 0.000001617 0.000001313 6 7 -0.000002418 0.000001688 0.000001511 7 7 -0.000003598 0.000002642 0.000002969 8 7 0.000000660 -0.000001204 -0.000000754 9 7 0.000001170 0.000001756 0.000000345 10 6 -0.000003493 0.000003979 0.000003097 11 6 -0.000004706 0.000001378 0.000002268 12 6 -0.000001827 -0.000000791 0.000000271 13 6 -0.000000820 0.000000273 0.000000202 14 6 0.000001707 -0.000001196 -0.000000966 15 6 0.000002613 -0.000001152 -0.000001320 16 6 0.000000528 -0.000002519 -0.000001265 17 6 -0.000000044 -0.000004111 -0.000001751 18 6 0.000000433 -0.000002243 -0.000001250 19 6 0.000001386 0.000000688 0.000000343 20 6 0.000000593 -0.000001461 -0.000000764 21 6 -0.000000169 -0.000002198 -0.000001264 22 6 0.000000109 -0.000001476 -0.000000774 23 6 0.000000802 0.000000282 -0.000000103 24 6 0.000001548 0.000001048 -0.000000139 25 6 0.000001405 0.000000166 -0.000000407 26 6 0.000000406 0.000000579 -0.000000000 27 6 0.000001211 0.000002086 0.000000851 28 6 0.000000505 0.000002981 0.000001308 29 6 0.000000940 0.000001795 0.000000430 30 6 -0.000000234 0.000000161 0.000000412 31 6 -0.000000473 -0.000000258 -0.000000226 32 1 -0.000004042 0.000004243 0.000003358 33 1 -0.000003473 0.000001535 0.000001677 34 1 0.000000576 0.000001001 0.000000154 35 1 0.000000400 -0.000002420 -0.000001367 36 1 -0.000000217 -0.000004899 -0.000002313 37 1 -0.000000885 -0.000003406 -0.000001438 38 1 -0.000000529 -0.000002057 -0.000000804 39 1 0.000002430 0.000002199 0.000000392 40 1 0.000002097 0.000000811 -0.000000274 41 1 0.000001463 0.000003114 0.000000987 42 1 0.000000670 0.000002333 0.000000989 43 1 -0.000000807 -0.000000579 -0.000000042 44 1 -0.000002640 -0.000001253 0.000000025 45 1 -0.000002259 -0.000000687 0.000000366 46 1 0.000003619 -0.000000214 -0.000001153 47 1 0.000003555 -0.000002349 -0.000002233 48 1 0.000003194 -0.000000883 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000676 RMS 0.000000144 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 DE= 8.50D-11 DEPred=-5.31D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00259 0.00313 0.00410 0.00692 Eigenvalues --- 0.01008 0.01024 0.01289 0.01427 0.01642 Eigenvalues --- 0.01661 0.01820 0.01915 0.02097 0.02102 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02203 Eigenvalues --- 0.02208 0.02221 0.02227 0.02228 0.02237 Eigenvalues --- 0.02260 0.02263 0.02285 0.02297 0.02446 Eigenvalues --- 0.02484 0.02681 0.02871 0.03572 0.04600 Eigenvalues --- 0.04936 0.05085 0.05354 0.05508 0.05566 Eigenvalues --- 0.05681 0.05978 0.06513 0.07001 0.07298 Eigenvalues --- 0.07875 0.08206 0.08662 0.09482 0.12686 Eigenvalues --- 0.15065 0.15350 0.15874 0.15973 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16009 Eigenvalues --- 0.16029 0.16047 0.16147 0.16840 0.17573 Eigenvalues --- 0.18880 0.19700 0.21913 0.22004 0.22033 Eigenvalues --- 0.22760 0.22982 0.23434 0.23717 0.24165 Eigenvalues --- 0.24616 0.24832 0.24918 0.24969 0.25000 Eigenvalues --- 0.25285 0.25798 0.26028 0.27092 0.28064 Eigenvalues --- 0.28945 0.29449 0.29671 0.30823 0.32447 Eigenvalues --- 0.33286 0.33623 0.34021 0.34541 0.34587 Eigenvalues --- 0.34666 0.34756 0.35031 0.35394 0.35490 Eigenvalues --- 0.35511 0.35547 0.35572 0.35590 0.35734 Eigenvalues --- 0.35833 0.35958 0.36257 0.36391 0.37329 Eigenvalues --- 0.39086 0.39634 0.40466 0.42521 0.43080 Eigenvalues --- 0.43098 0.44094 0.45817 0.46000 0.46667 Eigenvalues --- 0.46942 0.47149 0.47478 0.47761 0.48013 Eigenvalues --- 0.48605 0.49200 0.50407 0.50867 0.52565 Eigenvalues --- 0.53427 0.53902 0.54477 0.57466 0.60042 Eigenvalues --- 0.65149 0.69245 1.30193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.19674064D-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: 0.60434 0.39566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 0.00000 -0.00000 2.58291 R30 2.04027 -0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.918963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964104 7.929968 6.648892 2 9 0 -2.037576 10.789920 2.893210 3 9 0 2.327150 9.578277 -0.075638 4 8 0 1.106927 8.410613 4.411580 5 7 0 1.141245 11.148690 5.065991 6 7 0 2.166184 10.869345 5.895510 7 7 0 2.746607 12.498000 4.439400 8 7 0 -0.478317 7.356335 6.487917 9 7 0 3.707257 4.246985 12.059627 10 6 0 3.101847 11.703136 5.483607 11 6 0 1.507998 12.114925 4.201995 12 6 0 -0.087022 10.386195 5.128825 13 6 0 -0.047947 9.169283 4.169092 14 6 0 -1.327984 8.296892 4.356263 15 6 0 -1.292858 7.067512 3.438578 16 6 0 -1.457404 7.851007 5.789340 17 6 0 -2.195840 7.247690 8.025660 18 6 0 -0.874411 7.014080 7.765977 19 6 0 2.936621 4.718651 11.336182 20 6 0 0.109131 6.433435 8.698342 21 6 0 -0.140598 6.390743 10.075615 22 6 0 0.781079 5.827105 10.943559 23 6 0 1.976451 5.303291 10.438308 24 6 0 2.241949 5.350176 9.065998 25 6 0 1.311243 5.912866 8.205216 26 6 0 0.046136 9.669475 2.732557 27 6 0 1.161519 9.374760 1.949905 28 6 0 1.245204 9.874590 0.659133 29 6 0 0.256642 10.669343 0.100951 30 6 0 -0.860707 10.970345 0.873262 31 6 0 -0.943756 10.468646 2.161014 32 1 0 4.072695 11.744304 5.955828 33 1 0 0.845875 12.498915 3.437764 34 1 0 1.017195 8.018956 5.297475 35 1 0 -2.197833 8.911684 4.109460 36 1 0 -2.752747 7.038267 8.926585 37 1 0 -1.053506 6.817930 10.477063 38 1 0 0.588016 5.797013 12.009903 39 1 0 3.171650 4.944594 8.683164 40 1 0 1.506349 5.947794 7.139663 41 1 0 1.959993 8.766600 2.354920 42 1 0 0.366806 11.039865 -0.911010 43 1 0 -1.666944 11.587358 0.494293 44 1 0 -0.928753 11.038043 4.887271 45 1 0 -0.183403 10.043606 6.160897 46 1 0 -0.398642 6.477197 3.647672 47 1 0 -2.175061 6.444795 3.602914 48 1 0 -1.273716 7.373807 2.390233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810709 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670104 4.225452 4.794529 0.000000 5 N 5.451572 3.867118 5.505353 2.815403 0.000000 6 N 5.960485 5.166403 6.111250 3.060954 1.347826 7 N 7.639437 5.310052 5.393171 4.404096 2.188708 8 N 2.556190 5.209867 7.475823 2.817033 4.361974 9 N 9.345987 12.642638 13.326365 9.087911 10.155239 10 C 7.238124 5.827331 6.001698 3.996205 2.079849 11 C 6.595518 4.004953 5.040212 3.731850 1.347073 12 C 4.076917 2.994266 5.793737 2.417205 1.447061 13 C 4.023590 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976446 5.885890 2.438193 3.838432 15 C 3.720620 3.835148 5.635434 2.917126 5.022883 16 C 1.736436 4.166699 7.190568 2.964317 4.260391 17 C 1.717912 6.238147 9.566613 5.032119 5.925671 18 C 2.540383 6.273259 8.849634 4.138597 5.333648 19 C 8.191569 11.527650 12.418415 8.057821 9.158824 20 C 3.985553 7.568809 9.580833 4.825055 6.040933 21 C 4.699344 8.633552 10.922367 6.141457 7.026914 22 C 6.073927 9.868256 11.742416 7.031888 7.936926 23 C 6.757824 10.155984 11.355244 6.836152 7.982985 24 C 6.292910 9.274074 10.072418 5.684906 7.129822 25 C 4.976890 7.950953 9.112620 4.546665 6.107167 26 C 5.236899 2.371300 3.619019 2.351410 2.971911 27 C 6.417840 3.623081 2.345834 2.644315 3.585698 28 C 7.574764 4.074994 1.341005 4.030287 4.588522 29 C 7.794415 3.615893 2.347043 4.940280 5.065956 30 C 6.857555 2.344731 3.605647 4.789937 4.649580 31 C 5.537846 1.354906 4.061304 3.675030 3.639861 32 H 8.034055 6.901151 6.642076 4.721650 3.120891 33 H 6.760366 3.395805 4.802946 4.210780 2.135760 34 H 4.205352 4.773924 5.746112 0.972757 3.140734 35 H 2.828366 2.243371 6.199585 3.356156 4.131415 36 H 2.455134 7.140586 10.644107 6.096366 6.852951 37 H 4.420622 8.617419 11.419625 6.632811 7.269946 38 H 6.775507 10.720865 12.782130 8.051999 8.784329 39 H 7.120266 9.737938 9.944889 5.875611 7.463062 40 H 4.914755 7.351051 8.118786 3.696952 5.610948 41 H 6.586720 4.512665 2.588674 2.254840 3.700623 42 H 8.827148 4.507285 2.583996 5.982534 6.027947 43 H 7.275865 2.555011 4.507107 5.755971 5.383194 44 H 4.111702 2.295067 6.112469 3.357627 2.080643 45 H 3.526741 3.830499 6.738974 2.718772 2.043214 46 H 4.207072 4.674922 5.559647 2.566786 5.119153 47 H 3.479413 4.404849 6.604571 3.910221 5.938444 48 H 4.615507 3.536424 4.889421 3.290633 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436843 6.405723 0.000000 9 N 9.177521 11.272531 7.630926 0.000000 10 C 1.319218 1.359549 5.720218 9.960157 0.000000 11 C 2.202878 1.318052 5.640484 11.335060 2.086254 12 C 2.428617 3.600622 3.343696 10.006121 3.468298 13 C 3.282241 4.354648 2.974718 10.029512 4.250831 14 C 4.603913 5.853078 2.480027 10.054711 5.700597 15 C 5.696967 6.841720 3.169443 10.357558 6.707055 16 C 4.717206 6.410195 1.300509 8.887024 5.976550 17 C 6.056499 8.053248 2.307887 7.753945 7.374179 18 C 5.254231 7.365547 1.381110 6.861773 6.557979 19 C 8.247758 10.398076 6.490365 1.157463 9.113888 20 C 5.636013 7.865992 2.466336 5.387514 6.860074 21 C 6.546175 8.797811 3.730683 4.830941 7.734436 22 C 7.268116 9.521987 4.876204 3.507835 8.350137 23 C 7.187070 9.399143 5.083941 2.596179 8.171511 24 C 6.365451 8.529448 4.251002 3.510836 7.343912 25 C 5.534650 7.720469 2.869711 4.834514 6.643843 26 C 3.992313 4.266897 4.441667 11.393043 4.587093 27 C 4.337157 4.297059 5.230359 11.618146 4.655454 28 C 5.409010 4.840135 6.579275 12.950016 5.483270 29 C 6.104364 5.325979 7.232532 14.005833 6.175508 30 C 5.864746 5.297526 6.688172 13.827675 6.123242 31 C 4.876346 4.788330 5.350253 12.582668 5.378708 32 H 2.098565 2.150842 6.344218 9.674694 1.080385 33 H 3.230979 2.148501 6.123973 12.272667 3.147721 34 H 3.130901 4.877397 2.023061 8.197005 4.237169 35 H 5.105591 6.117026 3.321583 10.946902 6.145494 36 H 6.932565 8.954687 3.349821 7.703172 8.239622 37 H 6.911656 9.119070 4.066202 5.637298 8.128148 38 H 8.099690 10.338050 5.836170 3.483493 9.153916 39 H 6.624549 8.674338 4.894676 3.489131 7.477963 40 H 5.119079 7.192695 2.519455 5.651795 6.197749 41 H 4.123085 4.345937 5.001587 10.847174 4.440243 42 H 7.042411 6.034608 8.308235 15.017965 6.986523 43 H 6.661949 5.989372 7.432222 14.714621 6.902755 44 H 3.259393 3.979992 4.039794 10.911175 4.128402 45 H 2.504563 4.191964 2.723113 9.139642 3.742409 46 H 5.560762 6.838823 2.974260 9.622538 6.552444 47 H 6.609014 7.846262 3.468875 10.533187 7.683288 48 H 6.028156 6.827843 4.174204 11.317432 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549907 1.560319 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430863 2.956587 2.519846 1.506410 2.483349 17 C 7.213099 4.763295 4.814465 3.913882 4.678585 18 C 6.663066 4.352668 4.273818 3.671169 4.347911 19 C 10.375087 8.932791 8.948907 8.928042 9.261630 20 C 7.379247 5.329563 5.293736 4.938767 5.480214 21 C 8.365616 6.359029 6.528084 6.144451 6.770228 22 C 9.247366 7.439761 7.599398 7.344417 7.884451 23 C 9.247129 7.634425 7.638531 7.541367 7.924461 24 C 8.364151 6.803450 6.618828 6.603723 6.863815 25 C 7.384445 5.606247 5.361151 5.240567 5.552962 26 C 3.205700 2.504700 1.524033 2.531524 3.010247 27 C 3.563771 3.561936 2.535709 3.626291 3.682867 28 C 4.200004 4.691984 3.806509 4.772756 4.695398 29 C 4.524838 5.047553 4.346576 5.123206 5.149164 30 C 4.242792 4.364588 3.842772 4.415540 4.690384 31 C 3.589838 3.090096 2.554055 3.111794 3.649898 32 H 3.129051 4.453273 5.177147 6.603832 7.549708 33 H 1.081621 2.862441 3.524231 4.819367 5.837321 34 H 4.268246 2.617548 1.931586 2.542241 3.114015 35 H 4.899234 2.769262 2.166085 1.093398 2.161026 36 H 8.139296 5.721686 5.872896 4.949942 5.678939 37 H 8.602088 6.501558 6.806651 6.302924 7.046974 38 H 10.085921 8.298525 8.558912 8.276392 8.866762 39 H 8.617555 7.270715 6.970699 7.085667 7.207239 40 H 6.831061 5.126569 4.649529 4.615086 4.773610 41 H 3.850619 3.808925 2.735909 3.877731 3.826520 42 H 5.347981 6.092032 5.429414 6.175790 6.119885 43 H 4.909750 5.041610 4.687472 5.084965 5.407196 44 H 2.750823 1.091679 2.187204 2.820507 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183186 46 H 5.977167 4.191800 2.764452 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171483 1.092275 48 H 5.787798 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724372 1.399728 26 C 3.861526 6.237663 5.764881 10.338661 6.787232 27 C 4.890996 7.260239 6.598827 10.626971 7.436418 28 C 6.141499 8.544419 7.948743 11.976810 8.818225 29 C 6.575617 8.973482 8.566962 12.993207 9.585395 30 C 5.852703 8.172975 7.947436 12.766207 9.097033 31 C 4.503401 6.807080 6.584409 11.502325 7.754235 32 H 6.765167 7.987382 7.079938 8.921809 7.171929 33 H 5.695441 7.607639 7.195570 11.282230 8.062662 34 H 2.528592 4.285024 3.268249 7.144382 3.860616 35 H 2.120205 4.255056 4.326946 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817170 2.738430 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636228 2.672974 3.405275 40 H 3.772190 4.022551 2.682769 4.600787 2.148847 41 H 4.930736 7.192727 6.354897 9.899634 7.007736 42 H 7.641417 10.040509 9.645604 14.019822 10.659514 43 H 6.483961 8.708268 8.626724 13.635193 9.850065 44 H 3.354162 5.081512 4.947947 9.821623 6.066620 45 H 2.562933 3.917191 3.497399 8.054394 4.422390 46 H 2.755915 4.794826 4.180315 8.563273 5.076319 47 H 2.696836 4.495081 4.398508 9.429332 5.584000 48 H 3.437352 5.711764 5.402543 10.237519 6.526010 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095302 9.064672 7.974360 6.757411 27 C 8.753687 9.675557 9.449548 8.246416 7.150947 28 C 10.135471 11.061961 10.819601 9.598917 8.523086 29 C 10.860854 11.886314 11.773411 10.611647 9.455970 30 C 10.304106 11.426253 11.474104 10.408347 9.168042 31 C 8.939534 10.082265 10.184405 9.166584 7.897628 32 H 7.961476 8.409843 8.122409 7.342320 6.833084 33 H 9.074357 10.042619 10.102614 9.204917 8.143783 34 H 5.179014 6.061207 5.892638 4.777465 3.602366 35 H 6.795761 8.068052 8.396396 7.547402 6.171041 36 H 2.926240 4.245354 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153972 8.794086 7.535916 6.541456 42 H 11.940592 12.956671 12.818201 11.637415 10.501603 43 H 11.006193 12.180333 12.314515 11.298496 10.026355 44 H 7.009815 8.170436 8.493621 7.737373 6.503367 45 H 5.354461 6.448485 6.740311 6.029114 4.845226 46 H 6.433702 7.419187 7.289161 6.131978 4.900345 47 H 6.785118 7.937593 8.078410 7.110095 5.798142 48 H 7.830420 8.931621 8.923124 7.811582 6.529195 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489727 6.288522 7.070883 7.125303 33 H 3.023678 3.474723 3.842829 3.850824 3.438840 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061891 36 H 7.288551 8.333951 9.611405 10.006645 9.159533 37 H 8.325737 9.173665 10.536555 11.145113 10.464831 38 H 10.067708 10.692649 12.078846 12.871385 12.364745 39 H 8.216025 8.306851 9.612551 10.720280 10.656647 40 H 5.950270 6.228691 7.581899 8.567278 8.372380 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108038 5.410792 46 H 3.350508 3.703024 4.814133 5.530164 5.300870 47 H 4.011210 4.738133 5.668118 6.001977 5.446019 48 H 2.670072 3.182463 3.949124 4.294573 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862893 4.853648 0.000000 35 H 2.791644 7.124067 4.752216 3.541856 0.000000 36 H 7.798262 8.806750 8.537910 5.323969 5.198299 37 H 9.082755 8.425477 9.242995 5.705996 6.799975 38 H 11.007775 9.174154 10.884096 7.083637 8.937513 39 H 9.486314 7.381484 9.486369 5.055321 8.092461 40 H 7.157378 6.448808 7.553639 2.814719 5.629186 41 H 3.371398 5.128038 4.042769 3.179068 4.515194 42 H 3.388392 7.834750 4.611960 6.934997 6.025914 43 H 2.133653 7.924421 3.976081 6.558098 4.528852 44 H 2.785124 5.162857 2.717447 3.615226 2.595564 45 H 4.093637 4.587897 3.808334 2.507217 3.089914 46 H 4.294062 7.284426 6.152558 2.665233 3.062199 47 H 4.448209 8.523818 6.767991 3.942083 2.518462 48 H 3.120808 7.771667 5.644175 3.757199 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269452 8.879623 10.194090 7.491496 5.571825 42 H 11.068996 12.228255 13.945839 11.707590 9.593805 43 H 9.642445 11.080588 13.085191 11.601548 9.275528 44 H 5.970027 7.005047 8.972228 8.267541 6.075658 45 H 4.825206 5.458145 7.269079 6.604402 4.537501 46 H 5.807196 6.869172 8.447665 6.360192 4.012887 47 H 5.387708 6.975030 8.873088 7.526411 5.129170 48 H 6.709993 8.108903 9.924232 8.078572 5.685011 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488310 0.000000 45 H 4.550863 7.162900 6.057596 1.779488 0.000000 46 H 3.532101 6.495032 6.137274 4.755937 4.368283 47 H 4.903769 6.924686 6.030561 4.929583 4.843699 48 H 3.521078 5.198990 4.637157 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2238486283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000037 -0.000005 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3495 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3270 2987. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 -0.000004321 -0.000002044 2 9 -0.000001260 -0.000001867 -0.000000527 3 9 0.000001946 0.000004355 0.000001548 4 8 0.000000737 0.000001328 0.000000436 5 7 -0.000002800 0.000000828 0.000001693 6 7 -0.000003196 0.000002348 0.000001890 7 7 -0.000003788 0.000003276 0.000002838 8 7 0.000000811 -0.000001374 -0.000000748 9 7 0.000001284 0.000001607 0.000000443 10 6 -0.000003902 0.000003124 0.000002752 11 6 -0.000003655 0.000001762 0.000001862 12 6 -0.000001978 -0.000000259 0.000000451 13 6 0.000000056 -0.000000055 -0.000000041 14 6 0.000000891 -0.000001572 -0.000001179 15 6 0.000002918 -0.000001229 -0.000001513 16 6 0.000000840 -0.000002321 -0.000001206 17 6 0.000000111 -0.000003974 -0.000001919 18 6 0.000000425 -0.000002193 -0.000001386 19 6 0.000000942 0.000001084 -0.000000026 20 6 0.000000604 -0.000001440 -0.000000901 21 6 -0.000000153 -0.000002240 -0.000001008 22 6 0.000000096 -0.000001492 -0.000000723 23 6 0.000001020 0.000000117 -0.000000152 24 6 0.000001708 0.000000952 0.000000091 25 6 0.000001478 0.000000210 -0.000000394 26 6 0.000000241 0.000000607 0.000000235 27 6 0.000000966 0.000002270 0.000000820 28 6 0.000001211 0.000002804 0.000000993 29 6 0.000000549 0.000001814 0.000000763 30 6 -0.000000267 0.000000244 0.000000169 31 6 -0.000000325 -0.000000356 -0.000000070 32 1 -0.000004137 0.000004287 0.000003319 33 1 -0.000003610 0.000001360 0.000001606 34 1 0.000000670 0.000000863 0.000000196 35 1 0.000000293 -0.000002470 -0.000001322 36 1 -0.000000237 -0.000004887 -0.000002372 37 1 -0.000000868 -0.000003479 -0.000001437 38 1 -0.000000573 -0.000002064 -0.000000874 39 1 0.000002356 0.000002242 0.000000355 40 1 0.000002087 0.000000800 -0.000000214 41 1 0.000001512 0.000003045 0.000001017 42 1 0.000000703 0.000002338 0.000000905 43 1 -0.000000764 -0.000000584 -0.000000065 44 1 -0.000002676 -0.000001286 0.000000190 45 1 -0.000002201 -0.000000893 0.000000195 46 1 0.000003482 -0.000000208 -0.000001143 47 1 0.000003528 -0.000002318 -0.000002185 48 1 0.000003127 -0.000000788 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000064 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 71 DE= -1.01D-10 DEPred=-4.92D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00107 0.00157 0.00296 0.00423 0.00689 Eigenvalues --- 0.01018 0.01078 0.01295 0.01429 0.01642 Eigenvalues --- 0.01650 0.01819 0.01912 0.02100 0.02106 Eigenvalues --- 0.02152 0.02161 0.02191 0.02200 0.02203 Eigenvalues --- 0.02209 0.02222 0.02227 0.02228 0.02236 Eigenvalues --- 0.02260 0.02266 0.02285 0.02303 0.02447 Eigenvalues --- 0.02487 0.02639 0.02888 0.03576 0.04590 Eigenvalues --- 0.04958 0.05131 0.05376 0.05564 0.05583 Eigenvalues --- 0.05682 0.05987 0.06507 0.06947 0.07874 Eigenvalues --- 0.08030 0.08214 0.08674 0.09561 0.12810 Eigenvalues --- 0.15407 0.15572 0.15891 0.15977 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16033 0.16082 0.16144 0.16812 0.17898 Eigenvalues --- 0.18925 0.20018 0.21958 0.22052 0.22111 Eigenvalues --- 0.22863 0.23036 0.23464 0.23732 0.24250 Eigenvalues --- 0.24607 0.24840 0.24947 0.24966 0.25000 Eigenvalues --- 0.25253 0.25907 0.26062 0.27476 0.28121 Eigenvalues --- 0.28987 0.29436 0.29804 0.30862 0.32869 Eigenvalues --- 0.33444 0.33757 0.34357 0.34575 0.34663 Eigenvalues --- 0.34671 0.34758 0.35038 0.35400 0.35491 Eigenvalues --- 0.35514 0.35552 0.35571 0.35595 0.35756 Eigenvalues --- 0.35853 0.36035 0.36384 0.36567 0.37440 Eigenvalues --- 0.39059 0.39646 0.40485 0.42521 0.43082 Eigenvalues --- 0.43147 0.44503 0.45820 0.46025 0.46702 Eigenvalues --- 0.46963 0.47335 0.47502 0.47762 0.48015 Eigenvalues --- 0.48743 0.49378 0.50631 0.50934 0.52414 Eigenvalues --- 0.53515 0.53948 0.54542 0.57532 0.60248 Eigenvalues --- 0.65188 0.70630 1.30240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.37226360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55813 0.44187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 -0.00000 0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 -0.00000 0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 -0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 -0.00000 0.00000 0.00000 1.92847 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 0.00000 -0.00000 1.92804 A36 1.90126 0.00000 -0.00000 0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13176 0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 -0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 -0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 0.00000 2.09667 A53 2.08062 0.00000 -0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 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2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 -0.00000 0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 -0.00000 0.00000 2.06394 A76 2.09426 0.00000 -0.00000 0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 -0.00000 0.00000 -0.00000 2.07842 A79 2.12536 0.00000 -0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 -0.00000 0.00000 2.07940 A81 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 0.00000 2.05458 A83 2.14863 0.00000 -0.00000 0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00001 -0.00001 3.12137 D3 0.00747 0.00000 -0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 -0.00000 -0.00000 -0.00000 -3.10957 D5 1.16887 0.00000 0.00001 -0.00001 -0.00001 1.16887 D6 -0.95554 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D42 -3.11764 -0.00000 -0.00000 -0.00001 -0.00001 -3.11765 D43 -0.99469 -0.00000 -0.00000 -0.00001 -0.00001 -0.99470 D44 1.06968 -0.00000 -0.00000 -0.00001 -0.00001 1.06967 D45 1.06249 0.00000 -0.00000 -0.00001 -0.00001 1.06249 D46 -3.09774 -0.00000 -0.00000 -0.00001 -0.00001 -3.09775 D47 -1.03337 0.00000 -0.00000 -0.00001 -0.00001 -1.03338 D48 -0.03124 -0.00000 0.00000 -0.00000 0.00000 -0.03124 D49 -3.13566 -0.00000 0.00000 0.00000 0.00000 -3.13566 D50 2.03890 -0.00000 0.00000 0.00000 0.00000 2.03890 D51 -1.06553 -0.00000 0.00000 0.00000 0.00000 -1.06552 D52 -2.13077 0.00000 0.00000 0.00000 0.00000 -2.13077 D53 1.04798 0.00000 0.00000 0.00000 0.00000 1.04799 D54 1.01045 -0.00000 -0.00000 -0.00001 -0.00001 1.01045 D55 3.10587 -0.00000 -0.00000 -0.00001 -0.00001 3.10587 D56 -1.08147 -0.00000 -0.00000 -0.00001 -0.00001 -1.08148 D57 -1.12265 0.00000 0.00000 -0.00001 -0.00001 -1.12266 D58 0.97277 0.00000 -0.00000 -0.00001 -0.00001 0.97276 D59 3.06860 0.00000 -0.00000 -0.00001 -0.00001 3.06860 D60 3.09211 -0.00000 -0.00000 -0.00001 -0.00001 3.09210 D61 -1.09566 -0.00000 -0.00000 -0.00001 -0.00001 -1.09567 D62 1.00018 -0.00000 -0.00000 -0.00001 -0.00001 1.00017 D63 2.35386 0.00000 -0.00001 0.00004 0.00004 2.35390 D64 -0.80891 0.00000 -0.00001 0.00004 0.00003 -0.80888 D65 -1.79154 0.00000 -0.00001 0.00005 0.00004 -1.79150 D66 1.32887 -0.00000 -0.00001 0.00004 0.00003 1.32890 D67 0.29054 0.00000 -0.00001 0.00004 0.00004 0.29057 D68 -2.87223 -0.00000 -0.00001 0.00004 0.00003 -2.87220 D69 -0.01240 -0.00000 0.00000 -0.00000 -0.00000 -0.01240 D70 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D71 3.10226 -0.00000 0.00000 0.00000 0.00000 3.10226 D72 -0.02374 0.00000 0.00000 0.00000 0.00000 -0.02374 D73 2.85327 0.00000 0.00001 -0.00000 0.00001 2.85328 D74 -0.29070 0.00000 0.00001 -0.00000 0.00001 -0.29069 D75 -0.30465 0.00000 0.00001 -0.00000 0.00001 -0.30464 D76 2.83457 0.00000 0.00001 0.00000 0.00001 2.83458 D77 3.12640 -0.00000 0.00000 0.00000 0.00000 3.12640 D78 -0.03582 0.00000 0.00000 0.00000 0.00000 -0.03582 D79 -0.01284 -0.00000 0.00000 -0.00000 0.00000 -0.01284 D80 3.10813 0.00000 0.00000 -0.00000 0.00000 3.10813 D81 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D82 0.00499 0.00000 -0.00000 -0.00000 -0.00000 0.00499 D83 0.00948 -0.00000 -0.00000 -0.00000 -0.00000 0.00948 D84 -3.13893 0.00000 -0.00000 0.00000 -0.00000 -3.13893 D85 0.00699 0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11416 -0.00000 -0.00000 0.00000 -0.00000 -3.11416 D88 0.01748 -0.00000 -0.00000 0.00000 -0.00000 0.01748 D89 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 D90 0.00232 -0.00000 -0.00000 -0.00000 -0.00000 0.00232 D91 0.00863 -0.00000 -0.00000 -0.00000 -0.00000 0.00863 D92 -3.12941 -0.00000 -0.00000 0.00000 -0.00000 -3.12941 D93 3.13953 -0.00000 0.00000 0.00000 0.00000 3.13953 D94 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00562 -0.00000 0.00000 -0.00000 0.00000 -0.00562 D96 3.13863 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-0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.249452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964122 7.929922 6.648878 2 9 0 -2.037575 10.789937 2.893216 3 9 0 2.327134 9.578264 -0.075646 4 8 0 1.106916 8.410607 4.411575 5 7 0 1.141261 11.148672 5.065999 6 7 0 2.166181 10.869324 5.895540 7 7 0 2.746655 12.497946 4.439412 8 7 0 -0.478319 7.356348 6.487918 9 7 0 3.707281 4.247045 12.059634 10 6 0 3.101865 11.703091 5.483637 11 6 0 1.508043 12.114887 4.201994 12 6 0 -0.087019 10.386196 5.128825 13 6 0 -0.047954 9.169284 4.169091 14 6 0 -1.327996 8.296901 4.356264 15 6 0 -1.292886 7.067527 3.438569 16 6 0 -1.457412 7.851005 5.789338 17 6 0 -2.195853 7.247647 8.025645 18 6 0 -0.874417 7.014071 7.765971 19 6 0 2.936640 4.718699 11.336186 20 6 0 0.109131 6.433440 8.698338 21 6 0 -0.140614 6.390718 10.075608 22 6 0 0.781069 5.827094 10.943555 23 6 0 1.976463 5.303324 10.438310 24 6 0 2.241977 5.350239 9.066004 25 6 0 1.311265 5.912914 8.205219 26 6 0 0.046129 9.669476 2.732555 27 6 0 1.161507 9.374753 1.949900 28 6 0 1.245193 9.874585 0.659128 29 6 0 0.256635 10.669347 0.100951 30 6 0 -0.860709 10.970356 0.873265 31 6 0 -0.943759 10.468656 2.161016 32 1 0 4.072706 11.744251 5.955873 33 1 0 0.845939 12.498876 3.437746 34 1 0 1.017184 8.018954 5.297472 35 1 0 -2.197842 8.911702 4.109470 36 1 0 -2.752763 7.038203 8.926563 37 1 0 -1.053539 6.817871 10.477051 38 1 0 0.587994 5.796978 12.009895 39 1 0 3.171695 4.944691 8.683175 40 1 0 1.506383 5.947865 7.139670 41 1 0 1.959977 8.766586 2.354911 42 1 0 0.366800 11.039870 -0.911010 43 1 0 -1.666942 11.587377 0.494299 44 1 0 -0.928740 11.038055 4.887268 45 1 0 -0.183408 10.043605 6.160895 46 1 0 -0.398670 6.477208 3.647648 47 1 0 -2.175090 6.444812 3.602911 48 1 0 -1.273756 7.373831 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810735 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451607 3.867127 5.505360 2.815395 0.000000 6 N 5.960505 5.166412 6.111284 3.060961 1.347826 7 N 7.639474 5.310073 5.393170 4.404073 2.188708 8 N 2.556190 5.209865 7.475817 2.817026 4.361951 9 N 9.345987 12.642627 13.326354 9.087901 10.155188 10 C 7.238148 5.827347 6.001727 3.996197 2.079849 11 C 6.595562 4.004972 5.040195 3.731825 1.347073 12 C 4.076956 2.994265 5.793738 2.417204 1.447062 13 C 4.023605 2.865827 4.881198 1.402894 2.477227 14 C 2.840363 2.976447 5.885889 2.438193 3.838431 15 C 3.720597 3.835141 5.635428 2.917131 5.022882 16 C 1.736436 4.166705 7.190566 2.964315 4.260391 17 C 1.717912 6.238164 9.566613 5.032122 5.925692 18 C 2.540383 6.273264 8.849631 4.138594 5.333642 19 C 8.191569 11.527640 12.418405 8.057811 9.158777 20 C 3.985553 7.568809 9.580827 4.825050 6.040910 21 C 4.699343 8.633559 10.922371 6.141462 7.026913 22 C 6.073927 9.868258 11.742418 7.031890 7.936914 23 C 6.757824 10.155977 11.355234 6.836144 7.982944 24 C 6.292911 9.274060 10.072398 5.684886 7.129758 25 C 4.976891 7.950941 9.112601 4.546643 6.107108 26 C 5.236911 2.371300 3.619019 2.351410 2.971918 27 C 6.417846 3.623081 2.345834 2.644315 3.585704 28 C 7.574770 4.074994 1.341005 4.030286 4.588530 29 C 7.794426 3.615893 2.347044 4.940280 5.065967 30 C 6.857572 2.344731 3.605647 4.789937 4.649591 31 C 5.537864 1.354906 4.061305 3.675030 3.639870 32 H 8.034072 6.901168 6.642119 4.721647 3.120891 33 H 6.760419 3.395826 4.802899 4.210747 2.135760 34 H 4.205356 4.773924 5.746112 0.972757 3.140718 35 H 2.828369 2.243374 6.199589 3.356157 4.131415 36 H 2.455134 7.140607 10.644107 6.096370 6.852979 37 H 4.420621 8.617435 11.419638 6.632825 7.269971 38 H 6.775506 10.720872 12.782137 8.052006 8.784329 39 H 7.120268 9.737917 9.944859 5.875581 7.462976 40 H 4.914757 7.351032 8.118756 3.696914 5.610866 41 H 6.586722 4.512665 2.588674 2.254839 3.700626 42 H 8.827159 4.507285 2.583996 5.982534 6.027957 43 H 7.275885 2.555011 4.507107 5.755971 5.383206 44 H 4.111756 2.295065 6.112464 3.357627 2.080644 45 H 3.526777 3.830493 6.738977 2.718775 2.043213 46 H 4.207054 4.674912 5.559628 2.566789 5.119149 47 H 3.479373 4.404848 6.604568 3.910223 5.938443 48 H 4.615484 3.536410 4.889423 3.290647 5.219339 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436812 6.405690 0.000000 9 N 9.177452 11.272442 7.630926 0.000000 10 C 1.319218 1.359549 5.720182 9.960065 0.000000 11 C 2.202878 1.318052 5.640459 11.334994 2.086254 12 C 2.428616 3.600623 3.343685 10.006098 3.468297 13 C 3.282249 4.354642 2.974712 10.029501 4.250832 14 C 4.603912 5.853074 2.480029 10.054714 5.700594 15 C 5.696974 6.841712 3.169459 10.357584 6.707056 16 C 4.717199 6.410191 1.300509 8.887024 5.976540 17 C 6.056503 8.053265 2.307886 7.753946 7.374185 18 C 5.254211 7.365531 1.381110 6.861773 6.557955 19 C 8.247693 10.397994 6.490366 1.157463 9.113801 20 C 5.635975 7.865953 2.466337 5.387514 6.860028 21 C 6.546158 8.797799 3.730684 4.830941 7.734415 22 C 7.268087 9.521957 4.876205 3.507835 8.350098 23 C 7.187011 9.399072 5.083942 2.596179 8.171434 24 C 6.365367 8.529347 4.251001 3.510836 7.343806 25 C 5.534573 7.720382 2.869710 4.834514 6.643750 26 C 3.992334 4.266901 4.441662 11.393032 4.587109 27 C 4.337186 4.297057 5.230353 11.618135 4.655475 28 C 5.409041 4.840140 6.579271 12.950004 5.483298 29 C 6.104393 5.325994 7.232529 14.005821 6.175538 30 C 5.864768 5.297547 6.688169 13.827664 6.123269 31 C 4.876364 4.788347 5.350250 12.582657 5.378728 32 H 2.098565 2.150842 6.344178 9.674582 1.080385 33 H 3.230979 2.148501 6.123953 12.272609 3.147721 34 H 3.130893 4.877366 2.023052 8.196996 4.237147 35 H 5.105588 6.117030 3.321581 10.946899 6.145493 36 H 6.932576 8.954715 3.349821 7.703173 8.239635 37 H 6.911666 9.119091 4.066204 5.637297 8.128158 38 H 8.099674 10.338037 5.836171 3.483493 9.153893 39 H 6.624443 8.674206 4.894675 3.489131 7.477827 40 H 5.118980 7.192581 2.519454 5.651795 6.197631 41 H 4.123115 4.345924 5.001580 10.847164 4.440259 42 H 7.042441 6.034626 8.308231 15.017952 6.986556 43 H 6.661969 5.989399 7.432221 14.714609 6.902783 44 H 3.259389 3.979998 4.039793 10.911156 4.128402 45 H 2.504555 4.191964 2.723099 9.139622 3.742405 46 H 5.560770 6.838804 2.974284 9.622576 6.552439 47 H 6.609015 7.846256 3.468889 10.533215 7.683286 48 H 6.028173 6.827842 4.174219 11.317463 6.888958 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331485 1.550320 0.000000 14 C 4.758564 2.549908 1.560318 0.000000 15 C 5.822703 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956594 2.519848 1.506411 2.483348 17 C 7.213125 4.763322 4.814474 3.913881 4.678574 18 C 6.663061 4.352673 4.273819 3.671171 4.347917 19 C 10.375027 8.932769 8.948898 8.928045 9.261655 20 C 7.379222 5.329558 5.293733 4.938769 5.480228 21 C 8.365616 6.359039 6.528090 6.144454 6.770236 22 C 9.247350 7.439763 7.599400 7.344421 7.884464 23 C 9.247078 7.634408 7.638523 7.541369 7.924483 24 C 8.364073 6.803416 6.618810 6.603725 6.863845 25 C 7.384376 5.606215 5.361133 5.240568 5.552989 26 C 3.205695 2.504700 1.524033 2.531523 3.010242 27 C 3.563755 3.561937 2.535709 3.626290 3.682862 28 C 4.199993 4.691985 3.806509 4.772756 4.695392 29 C 4.524838 5.047553 4.346576 5.123206 5.149157 30 C 4.242802 4.364588 3.842772 4.415540 4.690377 31 C 3.589847 3.090096 2.554055 3.111795 3.649891 32 H 3.129051 4.453272 5.177150 6.603829 7.549711 33 H 1.081621 2.862442 3.524215 4.819363 5.837304 34 H 4.268218 2.617545 1.931585 2.542243 3.114026 35 H 4.899238 2.769258 2.166084 1.093398 2.161027 36 H 8.139333 5.721718 5.872907 4.949941 5.678924 37 H 8.602118 6.501587 6.806667 6.302928 7.046974 38 H 10.085920 8.298536 8.558919 8.276395 8.866772 39 H 8.617450 7.270667 6.970673 7.085669 7.207275 40 H 6.830967 5.126520 4.649499 4.615087 4.773646 41 H 3.850595 3.808927 2.735909 3.877729 3.826517 42 H 5.347982 6.092032 5.429414 6.175790 6.119878 43 H 4.909766 5.041609 4.687472 5.084967 5.407188 44 H 2.750832 1.091679 2.187205 2.820513 4.242219 45 H 3.314892 1.091709 2.179466 2.760027 4.183186 46 H 5.977146 4.191801 2.764448 2.162653 1.091702 47 H 6.787792 4.714123 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715773 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937291 3.764350 2.456650 2.420234 25 C 4.154305 3.756811 2.486501 3.724372 1.399728 26 C 3.861527 6.237670 5.764881 10.338652 6.787228 27 C 4.890994 7.260242 6.598825 10.626961 7.436413 28 C 6.141498 8.544422 7.948742 11.976799 8.818221 29 C 6.575618 8.973488 8.566963 12.993196 9.585392 30 C 5.852706 8.172986 7.947438 12.766197 9.097031 31 C 4.503404 6.807092 6.584412 11.502315 7.754233 32 H 6.765154 7.987379 7.079907 8.921704 7.171873 33 H 5.695447 7.607674 7.195571 11.282178 8.062644 34 H 2.528590 4.285026 3.268246 7.144373 3.860610 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933985 37 H 4.817171 2.738427 2.724066 4.589789 2.159493 38 H 6.862802 5.072327 4.650898 2.670713 3.405995 39 H 6.184625 5.877629 4.636229 2.672975 3.405275 40 H 3.772190 4.022553 2.682770 4.600787 2.148847 41 H 4.930732 7.192726 6.354893 9.899624 7.007729 42 H 7.641418 10.040515 9.645604 14.019811 10.659511 43 H 6.483966 8.708282 8.626728 13.635183 9.850065 44 H 3.354178 5.081552 4.947962 9.821607 6.066623 45 H 2.562935 3.917219 3.497405 8.054375 4.422385 46 H 2.755919 4.794820 4.180328 8.563310 5.076342 47 H 2.696831 4.495058 4.398508 9.429358 5.584011 48 H 3.437351 5.711753 5.402549 10.237547 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043976 9.095304 9.064664 7.974342 6.757394 27 C 8.753691 9.675559 9.449539 8.246397 7.150928 28 C 10.135476 11.061963 10.819593 9.598898 8.523068 29 C 10.860859 11.886316 11.773403 10.611629 9.455954 30 C 10.304113 11.426255 11.474096 10.408330 9.168028 31 C 8.939540 10.082267 10.184397 9.166568 7.897614 32 H 7.961444 8.409792 8.122316 7.342198 6.832979 33 H 9.074364 10.042612 10.102572 9.204847 8.143723 34 H 5.179019 6.061209 5.892629 4.777446 3.602344 35 H 6.795760 8.068050 8.396394 7.547400 6.171039 36 H 2.926238 4.245352 5.259351 5.274097 4.278193 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346639 9.153974 8.794077 7.535895 6.541435 42 H 11.940597 12.956673 12.818192 11.637397 10.501587 43 H 11.006200 12.180335 12.314507 11.298481 10.026342 44 H 7.009833 8.170445 8.493610 7.737346 6.503344 45 H 5.354474 6.448489 6.740296 6.029082 4.845195 46 H 6.433720 7.419211 7.289195 6.132019 4.900384 47 H 6.785118 7.937600 8.078432 7.110130 5.798174 48 H 7.830429 8.931637 8.923149 7.811614 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559478 5.489756 6.288560 7.070921 7.125335 33 H 3.023655 3.474682 3.842789 3.850799 3.438834 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739621 4.020371 4.968550 5.018167 4.061896 36 H 7.288561 8.333954 9.611409 10.006653 9.159547 37 H 8.325751 9.173679 10.536568 11.145128 10.464847 38 H 10.067716 10.692656 12.078853 12.871392 12.364753 39 H 8.215999 8.306822 9.612522 10.720253 10.656623 40 H 5.950243 6.228660 7.581871 8.567253 8.372357 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970370 4.894570 4.944683 4.015150 45 H 3.456324 4.470866 5.686731 6.108037 5.410789 46 H 3.350495 3.703008 4.814115 5.530146 5.300854 47 H 4.011208 4.738130 5.668115 6.001975 5.446018 48 H 2.670070 3.182465 3.949123 4.294567 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418178 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862874 4.853617 0.000000 35 H 2.791648 7.124065 4.752224 3.541856 0.000000 36 H 7.798277 8.806754 8.537957 5.323972 5.198299 37 H 9.082770 8.425477 9.243033 5.706009 6.799974 38 H 11.007782 9.174119 10.884103 7.083644 8.937511 39 H 9.486290 7.381329 9.486273 5.055294 8.092458 40 H 7.157355 6.448680 7.553553 2.814679 5.629185 41 H 3.371398 5.128064 4.042722 3.179068 4.515196 42 H 3.388392 7.834793 4.611936 6.934997 6.025920 43 H 2.133654 7.924453 3.976089 6.558098 4.528858 44 H 2.785120 5.162856 2.717461 3.615226 2.595566 45 H 4.093634 4.587890 3.808340 2.507216 3.089902 46 H 4.294048 7.284425 6.152527 2.665247 3.062199 47 H 4.448208 8.523816 6.767982 3.942090 2.518465 48 H 3.120797 7.771684 5.644155 3.757216 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310827 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288182 4.957761 4.297555 0.000000 40 H 4.745751 4.295140 4.958357 2.482344 0.000000 41 H 8.269452 8.879635 10.194097 7.491466 5.571790 42 H 11.069004 12.228270 13.945847 11.707563 9.593780 43 H 9.642461 11.080604 13.085198 11.601525 9.275507 44 H 5.970073 7.005084 8.972245 8.267500 6.075621 45 H 4.825240 5.458176 7.269092 6.604357 4.537453 46 H 5.807187 6.869181 8.447686 6.360239 4.012935 47 H 5.387679 6.975016 8.873089 7.526456 5.129216 48 H 6.709978 8.108904 9.924244 8.078611 5.685048 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462856 5.941251 4.488305 0.000000 45 H 4.550867 7.162899 6.057592 1.779488 0.000000 46 H 3.532086 6.495013 6.137259 4.755939 4.368288 47 H 4.903765 6.924684 6.030560 4.929588 4.843696 48 H 3.521086 5.198983 4.637144 4.447560 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242248336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000018 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1613 1397. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000004313 -0.000002183 2 9 -0.000001158 -0.000001923 -0.000000570 3 9 0.000001998 0.000004352 0.000001503 4 8 0.000000783 0.000001226 0.000000348 5 7 -0.000003046 0.000001517 0.000001159 6 7 -0.000002833 0.000001586 0.000001799 7 7 -0.000004394 0.000003112 0.000002801 8 7 0.000000718 -0.000001384 -0.000000908 9 7 0.000001236 0.000001630 0.000000406 10 6 -0.000003653 0.000003567 0.000002855 11 6 -0.000003631 0.000001737 0.000002051 12 6 -0.000002018 -0.000000509 0.000000414 13 6 -0.000000164 0.000000084 0.000000149 14 6 0.000001066 -0.000001546 -0.000000973 15 6 0.000002850 -0.000001178 -0.000001423 16 6 0.000000392 -0.000002185 -0.000001340 17 6 -0.000000001 -0.000003926 -0.000001899 18 6 0.000000479 -0.000002291 -0.000001157 19 6 0.000001107 0.000000984 0.000000121 20 6 0.000000594 -0.000001420 -0.000000849 21 6 -0.000000126 -0.000002225 -0.000001077 22 6 0.000000094 -0.000001445 -0.000000754 23 6 0.000000928 0.000000164 -0.000000159 24 6 0.000001601 0.000000979 -0.000000034 25 6 0.000001567 0.000000123 -0.000000347 26 6 0.000000215 0.000000681 0.000000228 27 6 0.000001155 0.000002194 0.000000736 28 6 0.000001029 0.000002860 0.000001051 29 6 0.000000621 0.000001830 0.000000661 30 6 -0.000000198 0.000000195 0.000000231 31 6 -0.000000495 -0.000000247 -0.000000078 32 1 -0.000004063 0.000004244 0.000003351 33 1 -0.000003438 0.000001315 0.000001843 34 1 0.000000696 0.000000888 0.000000214 35 1 0.000000328 -0.000002530 -0.000001343 36 1 -0.000000239 -0.000004931 -0.000002298 37 1 -0.000000883 -0.000003418 -0.000001409 38 1 -0.000000547 -0.000002037 -0.000000827 39 1 0.000002380 0.000002185 0.000000361 40 1 0.000002077 0.000000773 -0.000000275 41 1 0.000001502 0.000003064 0.000001037 42 1 0.000000699 0.000002319 0.000000962 43 1 -0.000000766 -0.000000604 -0.000000038 44 1 -0.000002635 -0.000001307 0.000000127 45 1 -0.000002244 -0.000000817 0.000000309 46 1 0.000003507 -0.000000223 -0.000001171 47 1 0.000003546 -0.000002317 -0.000002217 48 1 0.000003168 -0.000000833 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000063 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 72 DE= 2.36D-11 DEPred=-3.25D-11 R=-7.28D-01 Trust test=-7.28D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00244 0.00345 0.00403 0.00698 Eigenvalues --- 0.00930 0.01011 0.01293 0.01437 0.01644 Eigenvalues --- 0.01656 0.01819 0.01913 0.02099 0.02104 Eigenvalues --- 0.02152 0.02162 0.02191 0.02200 0.02203 Eigenvalues --- 0.02209 0.02221 0.02226 0.02229 0.02237 Eigenvalues --- 0.02261 0.02262 0.02285 0.02299 0.02450 Eigenvalues --- 0.02486 0.02664 0.02865 0.03570 0.04605 Eigenvalues --- 0.04922 0.05085 0.05366 0.05537 0.05568 Eigenvalues --- 0.05685 0.05976 0.06507 0.06943 0.07317 Eigenvalues --- 0.07849 0.08204 0.08660 0.09472 0.12705 Eigenvalues --- 0.14904 0.15338 0.15876 0.15969 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16027 0.16050 0.16146 0.16845 0.17542 Eigenvalues --- 0.18908 0.19685 0.21910 0.22000 0.22044 Eigenvalues --- 0.22786 0.22979 0.23448 0.23725 0.24151 Eigenvalues --- 0.24615 0.24773 0.24919 0.24960 0.25000 Eigenvalues --- 0.25257 0.25730 0.26037 0.27071 0.28137 Eigenvalues --- 0.28938 0.29463 0.29718 0.30812 0.32703 Eigenvalues --- 0.33363 0.33666 0.34314 0.34561 0.34591 Eigenvalues --- 0.34673 0.34762 0.35039 0.35394 0.35490 Eigenvalues --- 0.35517 0.35546 0.35560 0.35589 0.35748 Eigenvalues --- 0.35852 0.36007 0.36403 0.36499 0.37323 Eigenvalues --- 0.39048 0.39510 0.40605 0.42527 0.43060 Eigenvalues --- 0.43146 0.44244 0.45817 0.45992 0.46669 Eigenvalues --- 0.46900 0.47036 0.47490 0.47770 0.47992 Eigenvalues --- 0.48629 0.49147 0.50552 0.50918 0.52690 Eigenvalues --- 0.53345 0.53906 0.54621 0.57924 0.60154 Eigenvalues --- 0.65155 0.69564 1.30255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.76786676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52428 0.47572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 0.00000 1.85599 A18 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 0.00000 1.91584 A22 1.93076 0.00000 -0.00000 0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 -0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 -0.00000 0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 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-0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 0.00000 3.13827 D117 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.969375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964107 7.929963 6.648892 2 9 0 -2.037578 10.789923 2.893209 3 9 0 2.327146 9.578271 -0.075639 4 8 0 1.106924 8.410617 4.411581 5 7 0 1.141247 11.148689 5.065993 6 7 0 2.166176 10.869349 5.895526 7 7 0 2.746623 12.497982 4.439401 8 7 0 -0.478317 7.356339 6.487918 9 7 0 3.707263 4.246993 12.059624 10 6 0 3.101848 11.703128 5.483622 11 6 0 1.508014 12.114910 4.201988 12 6 0 -0.087024 10.386200 5.128823 13 6 0 -0.047949 9.169286 4.169092 14 6 0 -1.327987 8.296896 4.356264 15 6 0 -1.292864 7.067516 3.438578 16 6 0 -1.457406 7.851009 5.789341 17 6 0 -2.195841 7.247684 8.025658 18 6 0 -0.874412 7.014080 7.765976 19 6 0 2.936626 4.718658 11.336180 20 6 0 0.109132 6.433436 8.698341 21 6 0 -0.140602 6.390733 10.075613 22 6 0 0.781076 5.827096 10.943557 23 6 0 1.976454 5.303296 10.438307 24 6 0 2.241957 5.350192 9.065998 25 6 0 1.311250 5.912880 8.205216 26 6 0 0.046134 9.669475 2.732556 27 6 0 1.161516 9.374758 1.949904 28 6 0 1.245201 9.874587 0.659131 29 6 0 0.256639 10.669341 0.100950 30 6 0 -0.860708 10.970345 0.873261 31 6 0 -0.943758 10.468647 2.161013 32 1 0 4.072691 11.744298 5.955853 33 1 0 0.845902 12.498893 3.437745 34 1 0 1.017191 8.018959 5.297476 35 1 0 -2.197836 8.911690 4.109463 36 1 0 -2.752749 7.038258 8.926582 37 1 0 -1.053515 6.817909 10.477060 38 1 0 0.588010 5.796995 12.009900 39 1 0 3.171663 4.944620 8.683164 40 1 0 1.506359 5.947817 7.139664 41 1 0 1.959989 8.766597 2.354919 42 1 0 0.366804 11.039862 -0.911012 43 1 0 -1.666945 11.587359 0.494291 44 1 0 -0.928752 11.038050 4.887266 45 1 0 -0.183408 10.043611 6.160895 46 1 0 -0.398647 6.477202 3.647668 47 1 0 -2.175066 6.444799 3.602916 48 1 0 -1.273726 7.373813 2.390233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810715 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670105 4.225452 4.794529 0.000000 5 N 5.451577 3.867122 5.505357 2.815399 0.000000 6 N 5.960482 5.166407 6.111269 3.060959 1.347826 7 N 7.639442 5.310061 5.393168 4.404082 2.188708 8 N 2.556190 5.209868 7.475821 2.817031 4.361970 9 N 9.345987 12.642638 13.326360 9.087909 10.155231 10 C 7.238124 5.827339 6.001714 3.996201 2.079849 11 C 6.595527 4.004961 5.040200 3.731835 1.347073 12 C 4.076924 2.994265 5.793738 2.417204 1.447061 13 C 4.023593 2.865827 4.881198 1.402894 2.477227 14 C 2.840364 2.976446 5.885889 2.438193 3.838431 15 C 3.720616 3.835145 5.635431 2.917128 5.022882 16 C 1.736436 4.166701 7.190567 2.964316 4.260390 17 C 1.717912 6.238152 9.566612 5.032119 5.925674 18 C 2.540383 6.273261 8.849632 4.138596 5.333646 19 C 8.191569 11.527650 12.418411 8.057818 9.158817 20 C 3.985553 7.568811 9.580830 4.825053 6.040929 21 C 4.699343 8.633558 10.922368 6.141458 7.026918 22 C 6.073927 9.868260 11.742416 7.031889 7.936928 23 C 6.757824 10.155985 11.355240 6.836150 7.982978 24 C 6.292910 9.274072 10.072410 5.684900 7.129808 25 C 4.976890 7.950950 9.112613 4.546658 6.107153 26 C 5.236901 2.371300 3.619019 2.351410 2.971914 27 C 6.417840 3.623081 2.345834 2.644315 3.585701 28 C 7.574765 4.074994 1.341005 4.030287 4.588526 29 C 7.794417 3.615893 2.347043 4.940280 5.065961 30 C 6.857559 2.344731 3.605647 4.789937 4.649585 31 C 5.537850 1.354906 4.061305 3.675030 3.639865 32 H 8.034051 6.901159 6.642100 4.721650 3.120891 33 H 6.760381 3.395814 4.802914 4.210760 2.135760 34 H 4.205351 4.773924 5.746112 0.972757 3.140730 35 H 2.828366 2.243372 6.199586 3.356157 4.131415 36 H 2.455134 7.140592 10.644106 6.096366 6.852955 37 H 4.420622 8.617428 11.419629 6.632816 7.269957 38 H 6.775506 10.720871 12.782132 8.052002 8.784335 39 H 7.120267 9.737933 9.944877 5.875602 7.463041 40 H 4.914756 7.351045 8.118774 3.696940 5.610925 41 H 6.586720 4.512665 2.588674 2.254840 3.700625 42 H 8.827150 4.507285 2.583996 5.982534 6.027952 43 H 7.275870 2.555011 4.507107 5.755971 5.383199 44 H 4.111714 2.295065 6.112467 3.357627 2.080644 45 H 3.526745 3.830496 6.738975 2.718773 2.043213 46 H 4.207070 4.674919 5.559640 2.566788 5.119151 47 H 3.479406 4.404849 6.604569 3.910223 5.938443 48 H 4.615503 3.536419 4.889421 3.290639 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436836 6.405713 0.000000 9 N 9.177508 11.272509 7.630925 0.000000 10 C 1.319218 1.359549 5.720207 9.960135 0.000000 11 C 2.202878 1.318052 5.640477 11.335045 2.086254 12 C 2.428616 3.600623 3.343697 10.006122 3.468297 13 C 3.282246 4.354643 2.974718 10.029511 4.250832 14 C 4.603913 5.853075 2.480027 10.054711 5.700596 15 C 5.696971 6.841715 3.169445 10.357561 6.707056 16 C 4.717202 6.410192 1.300509 8.887024 5.976544 17 C 6.056493 8.053249 2.307886 7.753946 7.374174 18 C 5.254223 7.365540 1.381110 6.861773 6.557969 19 C 8.247745 10.398054 6.490365 1.157463 9.113866 20 C 5.636002 7.865980 2.466336 5.387514 6.860060 21 C 6.546171 8.797809 3.730684 4.830940 7.734430 22 C 7.268110 9.521982 4.876205 3.507834 8.350127 23 C 7.187058 9.399124 5.083941 2.596179 8.171491 24 C 6.365432 8.529418 4.251001 3.510836 7.343883 25 C 5.534632 7.720442 2.869710 4.834514 6.643816 26 C 3.992325 4.266897 4.441666 11.393041 4.587101 27 C 4.337174 4.297055 5.230357 11.618143 4.655465 28 C 5.409027 4.840135 6.579274 12.950012 5.483285 29 C 6.104380 5.325984 7.232531 14.005829 6.175523 30 C 5.864758 5.297535 6.688172 13.827673 6.123255 31 C 4.876356 4.788337 5.350253 12.582666 5.378718 32 H 2.098565 2.150842 6.344206 9.674665 1.080385 33 H 3.230979 2.148501 6.123968 12.272654 3.147721 34 H 3.130903 4.877384 2.023058 8.197004 4.237163 35 H 5.105590 6.117027 3.321582 10.946901 6.145493 36 H 6.932559 8.954690 3.349821 7.703173 8.239617 37 H 6.911659 9.119079 4.066204 5.637298 8.128150 38 H 8.099688 10.338050 5.836170 3.483493 9.153911 39 H 6.624525 8.674298 4.894675 3.489131 7.477926 40 H 5.119054 7.192658 2.519453 5.651795 6.197715 41 H 4.123103 4.345928 5.001585 10.847170 4.440252 42 H 7.042427 6.034615 8.308234 15.017961 6.986540 43 H 6.661959 5.989383 7.432223 14.714619 6.902769 44 H 3.259390 3.979996 4.039799 10.911178 4.128402 45 H 2.504558 4.191964 2.723113 9.139645 3.742406 46 H 5.560768 6.838812 2.974265 9.622543 6.552442 47 H 6.609016 7.846258 3.468876 10.533188 7.683288 48 H 6.028165 6.827840 4.174207 11.317437 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331487 1.550319 0.000000 14 C 4.758564 2.549907 1.560319 0.000000 15 C 5.822705 3.914670 2.549686 1.534522 0.000000 16 C 5.430861 2.956590 2.519846 1.506410 2.483349 17 C 7.213105 4.763301 4.814467 3.913881 4.678583 18 C 6.663065 4.352672 4.273819 3.671170 4.347912 19 C 10.375074 8.932791 8.948906 8.928042 9.261633 20 C 7.379241 5.329566 5.293736 4.938768 5.480215 21 C 8.365620 6.359037 6.528088 6.144452 6.770228 22 C 9.247366 7.439768 7.599400 7.344419 7.884452 23 C 9.247118 7.634427 7.638530 7.541367 7.924464 24 C 8.364129 6.803445 6.618824 6.603723 6.863819 25 C 7.384424 5.606242 5.361147 5.240566 5.552966 26 C 3.205694 2.504700 1.524033 2.531523 3.010245 27 C 3.563759 3.561937 2.535709 3.626290 3.682865 28 C 4.199994 4.691984 3.806509 4.772756 4.695396 29 C 4.524834 5.047553 4.346576 5.123206 5.149161 30 C 4.242794 4.364588 3.842772 4.415540 4.690381 31 C 3.589840 3.090096 2.554055 3.111794 3.649896 32 H 3.129051 4.453272 5.177149 6.603831 7.549711 33 H 1.081621 2.862441 3.524220 4.819362 5.837309 34 H 4.268233 2.617549 1.931586 2.542241 3.114017 35 H 4.899235 2.769260 2.166085 1.093398 2.161027 36 H 8.139305 5.721693 5.872898 4.949941 5.678936 37 H 8.602103 6.501572 6.806658 6.302926 7.046973 38 H 10.085927 8.298535 8.558916 8.276393 8.866762 39 H 8.617524 7.270706 6.970692 7.085666 7.207245 40 H 6.831030 5.126557 4.649520 4.615085 4.773617 41 H 3.850603 3.808926 2.735909 3.877730 3.826519 42 H 5.347978 6.092032 5.429414 6.175790 6.119882 43 H 4.909755 5.041609 4.687471 5.084966 5.407193 44 H 2.750829 1.091679 2.187205 2.820510 4.242218 45 H 3.314892 1.091709 2.179466 2.760030 4.183186 46 H 5.977154 4.191801 2.764450 2.162653 1.091702 47 H 6.787793 4.714123 3.502572 2.171483 1.092275 48 H 5.787792 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715773 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538578 4.937290 3.764350 2.456649 2.420234 25 C 4.154305 3.756811 2.486501 3.724372 1.399728 26 C 3.861526 6.237664 5.764881 10.338659 6.787231 27 C 4.890995 7.260239 6.598826 10.626968 7.436416 28 C 6.141498 8.544420 7.948742 11.976806 8.818223 29 C 6.575617 8.973483 8.566963 12.993204 9.585394 30 C 5.852704 8.172978 7.947437 12.766206 9.097033 31 C 4.503402 6.807083 6.584411 11.502324 7.754235 32 H 6.765160 7.987372 7.079925 8.921781 7.171910 33 H 5.695442 7.607650 7.195571 11.282219 8.062659 34 H 2.528590 4.285023 3.268247 7.144380 3.860614 35 H 2.120205 4.255056 4.326946 9.806612 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933985 37 H 4.817171 2.738428 2.724066 4.589789 2.159493 38 H 6.862802 5.072327 4.650898 2.670713 3.405995 39 H 6.184625 5.877629 4.636228 2.672974 3.405275 40 H 3.772190 4.022552 2.682770 4.600787 2.148847 41 H 4.930734 7.192726 6.354895 9.899630 7.007733 42 H 7.641417 10.040510 9.645604 14.019819 10.659513 43 H 6.483963 8.708272 8.626726 13.635192 9.850066 44 H 3.354168 5.081524 4.947955 9.821626 6.066627 45 H 2.562933 3.917197 3.497403 8.054397 4.422394 46 H 2.755917 4.794825 4.180318 8.563278 5.076323 47 H 2.696834 4.495075 4.398506 9.429333 5.583999 48 H 3.437352 5.711762 5.402544 10.237523 6.526012 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095304 9.064671 7.974355 6.757406 27 C 8.753689 9.675558 9.449545 8.246409 7.150940 28 C 10.135473 11.061962 10.819598 9.598910 8.523079 29 C 10.860856 11.886316 11.773409 10.611641 9.455964 30 C 10.304110 11.426256 11.474103 10.408342 9.168038 31 C 8.939538 10.082268 10.184404 9.166579 7.897624 32 H 7.961465 8.409827 8.122383 7.342287 6.833054 33 H 9.074365 10.042624 10.102605 9.204897 8.143764 34 H 5.179016 6.061208 5.892636 4.777460 3.602359 35 H 6.795762 8.068053 8.396396 7.547401 6.171040 36 H 2.926239 4.245353 5.259351 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346636 9.153972 8.794083 7.535908 6.541448 42 H 11.940595 12.956672 12.818199 11.637408 10.501597 43 H 11.006198 12.180336 12.314514 11.298492 10.026351 44 H 7.009827 8.170447 8.493626 7.737371 6.503365 45 H 5.354472 6.448494 6.740315 6.029112 4.845223 46 H 6.433704 7.419190 7.289166 6.131985 4.900352 47 H 6.785114 7.937590 8.078410 7.110100 5.798146 48 H 7.830421 8.931623 8.923128 7.811588 6.529200 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559469 5.489743 6.288543 7.070903 7.125319 33 H 3.023661 3.474695 3.842801 3.850805 3.438831 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018163 4.061893 36 H 7.288553 8.333951 9.611405 10.006646 9.159536 37 H 8.325743 9.173670 10.536560 11.145120 10.464839 38 H 10.067713 10.692652 12.078849 12.871389 12.364750 39 H 8.216016 8.306840 9.612540 10.720270 10.656639 40 H 5.950261 6.228680 7.581888 8.567269 8.372372 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894572 4.944686 4.015153 45 H 3.456324 4.470865 5.686730 6.108037 5.410790 46 H 3.350503 3.703017 4.814126 5.530157 5.300865 47 H 4.011209 4.738132 5.668117 6.001976 5.446019 48 H 2.670071 3.182463 3.949123 4.294571 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418166 0.000000 33 H 2.992462 4.162024 0.000000 34 H 4.436631 4.862889 4.853633 0.000000 35 H 2.791646 7.124067 4.752218 3.541855 0.000000 36 H 7.798266 8.806740 8.537925 5.323968 5.198299 37 H 9.082763 8.425474 9.243015 5.706000 6.799977 38 H 11.007780 9.174143 10.884107 7.083640 8.937514 39 H 9.486307 7.381442 9.486339 5.055313 8.092459 40 H 7.157370 6.448772 7.553609 2.814706 5.629185 41 H 3.371398 5.128053 4.042739 3.179068 4.515195 42 H 3.388392 7.834773 4.611941 6.934997 6.025916 43 H 2.133653 7.924437 3.976081 6.558098 4.528854 44 H 2.785122 5.162857 2.717457 3.615228 2.595565 45 H 4.093635 4.587893 3.808338 2.507219 3.089909 46 H 4.294057 7.284427 6.152539 2.665235 3.062199 47 H 4.448209 8.523818 6.767983 3.942083 2.518464 48 H 3.120804 7.771676 5.644161 3.757203 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288182 4.957761 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269451 8.879627 10.194092 7.491485 5.571812 42 H 11.068998 12.228262 13.945843 11.707580 9.593795 43 H 9.642449 11.080597 13.085197 11.601541 9.275520 44 H 5.970040 7.005066 8.972242 8.267534 6.075650 45 H 4.825213 5.458160 7.269091 6.604396 4.537491 46 H 5.807195 6.869173 8.447668 6.360200 4.012896 47 H 5.387702 6.975023 8.873083 7.526418 5.129178 48 H 6.709990 8.108902 9.924233 8.078579 5.685018 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941254 4.488307 0.000000 45 H 4.550865 7.162899 6.057594 1.779488 0.000000 46 H 3.532095 6.495025 6.137269 4.755938 4.368284 47 H 4.903767 6.924685 6.030561 4.929585 4.843698 48 H 3.521080 5.198988 4.637153 4.447562 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240028248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000022 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3479 3339. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000004430 -0.000002134 2 9 -0.000001206 -0.000001871 -0.000000564 3 9 0.000001990 0.000004344 0.000001512 4 8 0.000000739 0.000001274 0.000000369 5 7 -0.000002910 0.000001016 0.000001450 6 7 -0.000003045 0.000002024 0.000001854 7 7 -0.000003969 0.000003143 0.000002902 8 7 0.000000828 -0.000001201 -0.000000918 9 7 0.000001260 0.000001669 0.000000420 10 6 -0.000003757 0.000003382 0.000002673 11 6 -0.000003643 0.000001887 0.000002065 12 6 -0.000001978 -0.000000363 0.000000404 13 6 -0.000000103 -0.000000025 -0.000000016 14 6 0.000000933 -0.000001529 -0.000001042 15 6 0.000002858 -0.000001193 -0.000001441 16 6 0.000000648 -0.000002268 -0.000001302 17 6 -0.000000036 -0.000003947 -0.000001931 18 6 0.000000422 -0.000002287 -0.000001221 19 6 0.000001173 0.000000901 0.000000190 20 6 0.000000595 -0.000001442 -0.000000849 21 6 -0.000000166 -0.000002220 -0.000001034 22 6 -0.000000006 -0.000001441 -0.000000692 23 6 0.000000913 0.000000183 -0.000000209 24 6 0.000001725 0.000000970 -0.000000062 25 6 0.000001502 0.000000179 -0.000000408 26 6 0.000000224 0.000000647 0.000000235 27 6 0.000001020 0.000002237 0.000000788 28 6 0.000001121 0.000002829 0.000001030 29 6 0.000000581 0.000001828 0.000000720 30 6 -0.000000248 0.000000237 0.000000202 31 6 -0.000000389 -0.000000338 -0.000000063 32 1 -0.000004134 0.000004238 0.000003307 33 1 -0.000003587 0.000001368 0.000001695 34 1 0.000000686 0.000000858 0.000000244 35 1 0.000000353 -0.000002527 -0.000001319 36 1 -0.000000240 -0.000004923 -0.000002321 37 1 -0.000000887 -0.000003465 -0.000001428 38 1 -0.000000560 -0.000002064 -0.000000827 39 1 0.000002399 0.000002224 0.000000356 40 1 0.000002091 0.000000799 -0.000000266 41 1 0.000001511 0.000003035 0.000001023 42 1 0.000000703 0.000002336 0.000000926 43 1 -0.000000755 -0.000000580 -0.000000055 44 1 -0.000002660 -0.000001286 0.000000164 45 1 -0.000002222 -0.000000865 0.000000280 46 1 0.000003502 -0.000000231 -0.000001157 47 1 0.000003562 -0.000002306 -0.000002206 48 1 0.000003142 -0.000000805 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004923 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000047 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 73 DE= 2.14D-11 DEPred=-1.97D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00125 0.00272 0.00296 0.00412 0.00690 Eigenvalues --- 0.01008 0.01084 0.01287 0.01449 0.01642 Eigenvalues --- 0.01660 0.01819 0.01913 0.02097 0.02103 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02204 Eigenvalues --- 0.02208 0.02221 0.02227 0.02229 0.02237 Eigenvalues --- 0.02257 0.02262 0.02285 0.02299 0.02442 Eigenvalues --- 0.02486 0.02662 0.02871 0.03586 0.04591 Eigenvalues --- 0.04913 0.05037 0.05376 0.05532 0.05579 Eigenvalues --- 0.05682 0.05984 0.06510 0.07030 0.07481 Eigenvalues --- 0.07938 0.08206 0.08678 0.09527 0.12660 Eigenvalues --- 0.15235 0.15399 0.15869 0.15974 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16027 0.16047 0.16151 0.16827 0.17477 Eigenvalues --- 0.18942 0.19817 0.21840 0.21976 0.22069 Eigenvalues --- 0.22685 0.22989 0.23434 0.23738 0.24186 Eigenvalues --- 0.24619 0.24805 0.24926 0.24972 0.25000 Eigenvalues --- 0.25266 0.25889 0.26117 0.27194 0.28098 Eigenvalues --- 0.28986 0.29522 0.29786 0.30863 0.32713 Eigenvalues --- 0.33385 0.33649 0.34022 0.34534 0.34617 Eigenvalues --- 0.34677 0.34761 0.35031 0.35394 0.35490 Eigenvalues --- 0.35517 0.35542 0.35570 0.35583 0.35751 Eigenvalues --- 0.35850 0.35999 0.36291 0.36491 0.37368 Eigenvalues --- 0.39044 0.39542 0.40552 0.42529 0.43034 Eigenvalues --- 0.43105 0.44293 0.45818 0.45967 0.46674 Eigenvalues --- 0.46956 0.47253 0.47509 0.47776 0.48010 Eigenvalues --- 0.48585 0.49133 0.50533 0.50902 0.52626 Eigenvalues --- 0.53324 0.53841 0.54615 0.58046 0.60014 Eigenvalues --- 0.65062 0.68570 1.30168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.28227549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64008 0.35992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58291 0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.661397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929918 6.648874 2 9 0 -2.037570 10.789937 2.893224 3 9 0 2.327137 9.578276 -0.075645 4 8 0 1.106920 8.410596 4.411570 5 7 0 1.141261 11.148670 5.065995 6 7 0 2.166204 10.869309 5.895504 7 7 0 2.746629 12.497973 4.439405 8 7 0 -0.478319 7.356341 6.487917 9 7 0 3.707272 4.247048 12.059645 10 6 0 3.101870 11.703096 5.483602 11 6 0 1.508015 12.114910 4.202006 12 6 0 -0.087011 10.386184 5.128830 13 6 0 -0.047949 9.169276 4.169091 14 6 0 -1.327992 8.296895 4.356261 15 6 0 -1.292881 7.067521 3.438566 16 6 0 -1.457411 7.850998 5.789335 17 6 0 -2.195854 7.247644 8.025642 18 6 0 -0.874418 7.014066 7.765970 19 6 0 2.936633 4.718700 11.336195 20 6 0 0.109129 6.433436 8.698340 21 6 0 -0.140611 6.390734 10.075611 22 6 0 0.781070 5.827111 10.943560 23 6 0 1.976457 5.303324 10.438317 24 6 0 2.241966 5.350220 9.066009 25 6 0 1.311255 5.912894 8.205221 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161512 9.374756 1.949901 28 6 0 1.245196 9.874594 0.659131 29 6 0 0.256639 10.669358 0.100957 30 6 0 -0.860705 10.970364 0.873273 31 6 0 -0.943755 10.468658 2.161022 32 1 0 4.072722 11.744252 5.955816 33 1 0 0.845890 12.498912 3.437783 34 1 0 1.017191 8.018944 5.297467 35 1 0 -2.197837 8.911696 4.109467 36 1 0 -2.752765 7.038202 8.926560 37 1 0 -1.053530 6.817901 10.477053 38 1 0 0.588000 5.797010 12.009902 39 1 0 3.171678 4.944658 8.683180 40 1 0 1.506369 5.947830 7.139670 41 1 0 1.959982 8.766587 2.354909 42 1 0 0.366803 11.039885 -0.911003 43 1 0 -1.666938 11.587386 0.494310 44 1 0 -0.928738 11.038039 4.887283 45 1 0 -0.183391 10.043589 6.160900 46 1 0 -0.398667 6.477200 3.647648 47 1 0 -2.175086 6.444808 3.602904 48 1 0 -1.273745 7.373825 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225453 4.794528 0.000000 5 N 5.451608 3.867116 5.505352 2.815404 0.000000 6 N 5.960521 5.166401 6.111243 3.060950 1.347826 7 N 7.639473 5.310049 5.393170 4.404097 2.188708 8 N 2.556190 5.209862 7.475823 2.817029 4.361956 9 N 9.345986 12.642622 13.326366 9.087906 10.155193 10 C 7.238161 5.827329 6.001691 3.996202 2.079849 11 C 6.595553 4.004951 5.040215 3.731854 1.347073 12 C 4.076951 2.994266 5.793737 2.417205 1.447061 13 C 4.023604 2.865828 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885890 2.438192 3.838431 15 C 3.720598 3.835146 5.635432 2.917127 5.022883 16 C 1.736436 4.166702 7.190569 2.964317 4.260394 17 C 1.717912 6.238158 9.566616 5.032126 5.925694 18 C 2.540383 6.273259 8.849636 4.138598 5.333646 19 C 8.191568 11.527635 12.418416 8.057815 9.158781 20 C 3.985552 7.568803 9.580834 4.825054 6.040915 21 C 4.699343 8.633547 10.922372 6.141461 7.026906 22 C 6.073927 9.868247 11.742421 7.031890 7.936908 23 C 6.757824 10.155972 11.355245 6.836148 7.982949 24 C 6.292910 9.274062 10.072415 5.684895 7.129774 25 C 4.976890 7.950943 9.112617 4.546654 6.107126 26 C 5.236910 2.371300 3.619019 2.351410 2.971910 27 C 6.417846 3.623081 2.345834 2.644315 3.585697 28 C 7.574770 4.074994 1.341006 4.030286 4.588521 29 C 7.794423 3.615893 2.347044 4.940280 5.065955 30 C 6.857567 2.344731 3.605647 4.789937 4.649578 31 C 5.537860 1.354906 4.061304 3.675030 3.639859 32 H 8.034091 6.901148 6.642066 4.721646 3.120891 33 H 6.760399 3.395803 4.802956 4.210786 2.135760 34 H 4.205362 4.773924 5.746112 0.972757 3.140725 35 H 2.828369 2.243373 6.199587 3.356156 4.131413 36 H 2.455134 7.140600 10.644110 6.096374 6.852981 37 H 4.420621 8.617417 11.419633 6.632821 7.269953 38 H 6.775506 10.720856 12.782137 8.052004 8.784316 39 H 7.120267 9.737923 9.944882 5.875595 7.463001 40 H 4.914756 7.351041 8.118779 3.696932 5.610897 41 H 6.586724 4.512665 2.588674 2.254839 3.700623 42 H 8.827156 4.507285 2.583996 5.982534 6.027945 43 H 7.275879 2.555011 4.507107 5.755971 5.383192 44 H 4.111739 2.295067 6.112470 3.357627 2.080643 45 H 3.526780 3.830499 6.738974 2.718773 2.043214 46 H 4.207054 4.674918 5.559639 2.566786 5.119152 47 H 3.479377 4.404850 6.604571 3.910221 5.938444 48 H 4.615487 3.536419 4.889423 3.290639 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436823 6.405707 0.000000 9 N 9.177465 11.272474 7.630926 0.000000 10 C 1.319218 1.359549 5.720200 9.960096 0.000000 11 C 2.202878 1.318052 5.640469 11.335011 2.086254 12 C 2.428616 3.600622 3.343679 10.006087 3.468297 13 C 3.282238 4.354648 2.974712 10.029500 4.250828 14 C 4.603910 5.853077 2.480029 10.054714 5.700595 15 C 5.696965 6.841720 3.169459 10.357587 6.707053 16 C 4.717209 6.410198 1.300509 8.887024 5.976552 17 C 6.056525 8.053272 2.307887 7.753945 7.374205 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247707 10.398024 6.490366 1.157463 9.113832 20 C 5.635993 7.865974 2.466337 5.387514 6.860055 21 C 6.546169 8.797804 3.730683 4.830940 7.734431 22 C 7.268097 9.521968 4.876204 3.507834 8.350117 23 C 7.187026 9.399101 5.083942 2.596179 8.171465 24 C 6.365390 8.529392 4.251003 3.510836 7.343848 25 C 5.534599 7.720424 2.869712 4.834514 6.643791 26 C 3.992309 4.266896 4.441663 11.393034 4.587089 27 C 4.337152 4.297058 5.230357 11.618142 4.655449 28 C 5.409004 4.840133 6.579274 12.950012 5.483264 29 C 6.104359 5.325975 7.232531 14.005826 6.175502 30 C 5.864741 5.297522 6.688169 13.827665 6.123237 31 C 4.876343 4.788327 5.350249 12.582656 5.378704 32 H 2.098564 2.150842 6.344200 9.674624 1.080385 33 H 3.230979 2.148501 6.123960 12.272623 3.147721 34 H 3.130888 4.877389 2.023058 8.196999 4.237158 35 H 5.105588 6.117024 3.321581 10.946899 6.145491 36 H 6.932600 8.954720 3.349821 7.703171 8.239658 37 H 6.911670 9.119081 4.066201 5.637298 8.128163 38 H 8.099679 10.338037 5.836169 3.483492 9.153905 39 H 6.624470 8.674265 4.894678 3.489131 7.477878 40 H 5.119012 7.192639 2.519458 5.651795 6.197682 41 H 4.123080 4.345938 5.001586 10.847173 4.440238 42 H 7.042406 6.034605 8.308233 15.017959 6.986516 43 H 6.661945 5.989367 7.432219 14.714608 6.902750 44 H 3.259393 3.979991 4.039779 10.911138 4.128402 45 H 2.504565 4.191965 2.723092 9.139603 3.742411 46 H 5.560759 6.838821 2.974283 9.622578 6.552440 47 H 6.609011 7.846262 3.468892 10.533222 7.683286 48 H 6.028155 6.827844 4.174219 11.317464 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550320 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956591 2.519847 1.506411 2.483349 17 C 7.213121 4.763315 4.814474 3.913882 4.678576 18 C 6.663065 4.352665 4.273818 3.671171 4.347918 19 C 10.375043 8.932759 8.948896 8.928045 9.261657 20 C 7.379231 5.329549 5.293732 4.938769 5.480230 21 C 8.365608 6.359020 6.528083 6.144452 6.770239 22 C 9.247347 7.439745 7.599394 7.344419 7.884468 23 C 9.247092 7.634397 7.638521 7.541370 7.924486 24 C 8.364104 6.803414 6.618815 6.603727 6.863846 25 C 7.384406 5.606216 5.361139 5.240571 5.552990 26 C 3.205701 2.504700 1.524034 2.531524 3.010245 27 C 3.563774 3.561936 2.535709 3.626291 3.682866 28 C 4.200006 4.691984 3.806510 4.772756 4.695397 29 C 4.524838 5.047553 4.346577 5.123207 5.149162 30 C 4.242791 4.364588 3.842772 4.415540 4.690382 31 C 3.589837 3.090096 2.554056 3.111795 3.649896 32 H 3.129051 4.453272 5.177143 6.603829 7.549705 33 H 1.081621 2.862440 3.524235 4.819369 5.837324 34 H 4.268240 2.617542 1.931585 2.542245 3.114025 35 H 4.899232 2.769260 2.166084 1.093398 2.161027 36 H 8.139326 5.721712 5.872906 4.949942 5.678927 37 H 8.602095 6.501561 6.806655 6.302924 7.046978 38 H 10.085907 8.298512 8.558910 8.276393 8.866776 39 H 8.617494 7.270672 6.970682 7.085672 7.207275 40 H 6.831013 5.126531 4.649512 4.615092 4.773644 41 H 3.850624 3.808926 2.735909 3.877730 3.826520 42 H 5.347981 6.092032 5.429415 6.175791 6.119883 43 H 4.909747 5.041610 4.687472 5.084966 5.407194 44 H 2.750822 1.091679 2.187204 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760032 4.183187 46 H 5.977166 4.191800 2.764449 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787800 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456649 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237670 5.764881 10.338653 6.787229 27 C 4.890997 7.260244 6.598828 10.626968 7.436418 28 C 6.141500 8.544424 7.948745 11.976807 8.818225 29 C 6.575618 8.973487 8.566964 12.993201 9.585394 30 C 5.852705 8.172983 7.947436 12.766198 9.097030 31 C 4.503403 6.807088 6.584410 11.502314 7.754231 32 H 6.765169 7.987409 7.079937 8.921746 7.171909 33 H 5.695445 7.607659 7.195568 11.282190 8.062647 34 H 2.528596 4.285032 3.268252 7.144376 3.860615 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636229 2.672974 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354899 9.899634 7.007736 42 H 7.641419 10.040514 9.645605 14.019817 10.659514 43 H 6.483964 8.708276 8.626725 13.635182 9.850062 44 H 3.354165 5.081533 4.947944 9.821589 6.066605 45 H 2.562937 3.917215 3.497396 8.054357 4.422372 46 H 2.755917 4.794820 4.180328 8.563311 5.076343 47 H 2.696833 4.495063 4.398513 9.429365 5.584016 48 H 3.437352 5.711756 5.402550 10.237548 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064666 7.974350 6.757403 27 C 8.753690 9.675559 9.449546 8.246409 7.150941 28 C 10.135475 11.061963 10.819599 9.598911 8.523081 29 C 10.860854 11.886313 11.773407 10.611640 9.455964 30 C 10.304105 11.426249 11.474097 10.408338 9.168035 31 C 8.939532 10.082260 10.184396 9.166573 7.897620 32 H 7.961472 8.409823 8.122358 7.342248 6.833027 33 H 9.074348 10.042601 10.102581 9.204876 8.143750 34 H 5.179019 6.061209 5.892633 4.777454 3.602354 35 H 6.795757 8.068048 8.396394 7.547402 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153977 8.794086 7.535910 6.541450 42 H 11.940593 12.956670 12.818197 11.637409 10.501598 43 H 11.006189 12.180327 12.314505 11.298486 10.026348 44 H 7.009804 8.170417 8.493592 7.737338 6.503338 45 H 5.354451 6.448466 6.740278 6.029073 4.845189 46 H 6.433722 7.419214 7.289196 6.132019 4.900382 47 H 6.785128 7.937610 8.078439 7.110133 5.798175 48 H 7.830431 8.931639 8.923150 7.811614 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489719 6.288513 7.070874 7.125296 33 H 3.023684 3.474732 3.842838 3.850830 3.438842 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288560 8.333957 9.611410 10.006652 9.159543 37 H 8.325740 9.173671 10.536561 11.145117 10.464832 38 H 10.067708 10.692652 12.078850 12.871385 12.364742 39 H 8.216012 8.306840 9.612542 10.720270 10.656636 40 H 5.950259 6.228680 7.581891 8.567271 8.372372 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944690 4.015156 45 H 3.456324 4.470863 5.686729 6.108038 5.410791 46 H 3.350502 3.703017 4.814126 5.530156 5.300864 47 H 4.011210 4.738133 5.668118 6.001978 5.446020 48 H 2.670072 3.182465 3.949125 4.294572 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862880 4.853646 0.000000 35 H 2.791646 7.124064 4.752215 3.541858 0.000000 36 H 7.798273 8.806787 8.537936 5.323978 5.198300 37 H 9.082755 8.425496 9.242998 5.706006 6.799969 38 H 11.007770 9.174144 10.884081 7.083642 8.937508 39 H 9.486301 7.381387 9.486318 5.055304 8.092462 40 H 7.157369 6.448735 7.553600 2.814697 5.629190 41 H 3.371398 5.128030 4.042779 3.179068 4.515195 42 H 3.388392 7.834741 4.611965 6.934997 6.025917 43 H 2.133653 7.924415 3.976081 6.558098 4.528855 44 H 2.785124 5.162858 2.717444 3.615221 2.595562 45 H 4.093637 4.587898 3.808333 2.507210 3.089912 46 H 4.294056 7.284421 6.152559 2.665245 3.062199 47 H 4.448210 8.523814 6.767994 3.942092 2.518464 48 H 3.120804 7.771666 5.644179 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879632 10.194097 7.491487 5.571813 42 H 11.069003 12.228258 13.945840 11.707581 9.593798 43 H 9.642455 11.080587 13.085185 11.601536 9.275521 44 H 5.970054 7.005046 8.972212 8.267499 6.075625 45 H 4.825237 5.458148 7.269065 6.604353 4.537457 46 H 5.807187 6.869184 8.447690 6.360238 4.012931 47 H 5.387685 6.975028 8.873101 7.526457 5.129212 48 H 6.709981 8.108906 9.924247 8.078611 5.685046 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941258 4.488310 0.000000 45 H 4.550863 7.162900 6.057596 1.779487 0.000000 46 H 3.532094 6.495024 6.137268 4.755936 4.368285 47 H 4.903768 6.924687 6.030562 4.929583 4.843699 48 H 3.521083 5.198989 4.637153 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240849385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000038 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 -0.000004354 -0.000002151 2 9 -0.000001193 -0.000001900 -0.000000540 3 9 0.000001928 0.000004369 0.000001531 4 8 0.000000721 0.000001300 0.000000459 5 7 -0.000003016 0.000001121 0.000001349 6 7 -0.000002986 0.000002152 0.000001923 7 7 -0.000004186 0.000003179 0.000002821 8 7 0.000000725 -0.000001358 -0.000000949 9 7 0.000001173 0.000001672 0.000000325 10 6 -0.000003682 0.000003217 0.000002786 11 6 -0.000003461 0.000001852 0.000002038 12 6 -0.000002078 -0.000000522 0.000000378 13 6 0.000000013 0.000000196 -0.000000058 14 6 0.000000937 -0.000001681 -0.000001002 15 6 0.000003003 -0.000001190 -0.000001430 16 6 0.000000607 -0.000002216 -0.000001253 17 6 0.000000058 -0.000003878 -0.000001937 18 6 0.000000484 -0.000002302 -0.000001201 19 6 0.000001279 0.000000881 0.000000328 20 6 0.000000686 -0.000001455 -0.000000902 21 6 -0.000000089 -0.000002241 -0.000001157 22 6 0.000000069 -0.000001457 -0.000000789 23 6 0.000000853 0.000000206 -0.000000287 24 6 0.000001623 0.000000999 0.000000006 25 6 0.000001389 0.000000217 -0.000000299 26 6 0.000000187 0.000000577 0.000000258 27 6 0.000001028 0.000002238 0.000000762 28 6 0.000001142 0.000002797 0.000001087 29 6 0.000000619 0.000001843 0.000000694 30 6 -0.000000240 0.000000215 0.000000192 31 6 -0.000000418 -0.000000339 0.000000033 32 1 -0.000004094 0.000004288 0.000003319 33 1 -0.000003549 0.000001311 0.000001711 34 1 0.000000708 0.000000861 0.000000228 35 1 0.000000272 -0.000002489 -0.000001347 36 1 -0.000000245 -0.000004918 -0.000002331 37 1 -0.000000910 -0.000003444 -0.000001410 38 1 -0.000000542 -0.000002067 -0.000000830 39 1 0.000002380 0.000002204 0.000000372 40 1 0.000002079 0.000000792 -0.000000258 41 1 0.000001512 0.000003069 0.000001022 42 1 0.000000694 0.000002323 0.000000934 43 1 -0.000000768 -0.000000590 -0.000000071 44 1 -0.000002669 -0.000001257 0.000000122 45 1 -0.000002158 -0.000000877 0.000000249 46 1 0.000003420 -0.000000193 -0.000001189 47 1 0.000003493 -0.000002349 -0.000002195 48 1 0.000003155 -0.000000799 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000037 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 74 DE= -3.18D-12 DEPred=-1.66D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00262 0.00303 0.00407 0.00683 Eigenvalues --- 0.01002 0.01015 0.01293 0.01437 0.01645 Eigenvalues --- 0.01655 0.01820 0.01910 0.02098 0.02104 Eigenvalues --- 0.02152 0.02162 0.02191 0.02200 0.02203 Eigenvalues --- 0.02209 0.02221 0.02227 0.02228 0.02237 Eigenvalues --- 0.02261 0.02264 0.02285 0.02298 0.02438 Eigenvalues --- 0.02486 0.02659 0.02875 0.03581 0.04605 Eigenvalues --- 0.04960 0.05090 0.05379 0.05548 0.05572 Eigenvalues --- 0.05682 0.05981 0.06506 0.06965 0.07412 Eigenvalues --- 0.07884 0.08218 0.08654 0.09532 0.12702 Eigenvalues --- 0.15201 0.15395 0.15876 0.15969 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16004 0.16009 Eigenvalues --- 0.16025 0.16044 0.16139 0.16822 0.17630 Eigenvalues --- 0.18914 0.19772 0.21952 0.22037 0.22042 Eigenvalues --- 0.22778 0.22986 0.23433 0.23721 0.24183 Eigenvalues --- 0.24615 0.24830 0.24936 0.24957 0.24998 Eigenvalues --- 0.25254 0.25834 0.26052 0.27201 0.28177 Eigenvalues --- 0.28967 0.29485 0.29691 0.30839 0.32572 Eigenvalues --- 0.33222 0.33592 0.34139 0.34558 0.34612 Eigenvalues --- 0.34670 0.34762 0.35032 0.35395 0.35490 Eigenvalues --- 0.35521 0.35546 0.35571 0.35586 0.35757 Eigenvalues --- 0.35856 0.35958 0.36217 0.36518 0.37300 Eigenvalues --- 0.39072 0.39406 0.40590 0.42525 0.43099 Eigenvalues --- 0.43188 0.44266 0.45817 0.46010 0.46674 Eigenvalues --- 0.46948 0.47222 0.47548 0.47775 0.47998 Eigenvalues --- 0.48661 0.49087 0.50649 0.50965 0.52839 Eigenvalues --- 0.53443 0.53910 0.54738 0.57862 0.59944 Eigenvalues --- 0.65147 0.68054 1.30310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.30610016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56320243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 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A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16387 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 -0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 0.00000 0.00000 0.00001 0.00001 1.16887 D6 -0.95556 -0.00000 0.00000 0.00001 0.00001 -0.95555 D7 -3.05165 0.00000 0.00000 0.00001 0.00001 -3.05164 D8 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01013 D11 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D12 -3.07273 0.00000 0.00000 0.00000 0.00000 -3.07273 D13 0.07424 -0.00000 0.00000 0.00000 0.00000 0.07424 D14 -1.58702 -0.00000 0.00000 -0.00001 -0.00001 -1.58703 D15 2.55856 -0.00000 0.00000 -0.00001 -0.00001 2.55854 D16 0.50387 -0.00000 0.00000 -0.00001 -0.00001 0.50385 D17 1.46811 -0.00000 0.00000 -0.00001 -0.00001 1.46809 D18 -0.66950 -0.00000 0.00000 -0.00001 -0.00001 -0.66952 D19 -2.72419 -0.00000 0.00000 -0.00001 -0.00001 -2.72421 D20 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D21 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 0.00000 0.00000 0.00000 0.00720 D25 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00576 D27 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D28 0.01187 -0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13904 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0.00000 0.00000 -0.00000 -0.00000 -1.03337 D48 -0.03124 -0.00000 0.00000 0.00000 0.00000 -0.03124 D49 -3.13566 -0.00000 0.00000 0.00000 0.00000 -3.13566 D50 2.03890 -0.00000 0.00000 0.00000 0.00000 2.03890 D51 -1.06553 -0.00000 0.00000 0.00000 0.00000 -1.06552 D52 -2.13077 0.00000 0.00000 0.00000 0.00000 -2.13077 D53 1.04798 0.00000 0.00000 0.00000 0.00000 1.04799 D54 1.01045 0.00000 0.00000 0.00000 0.00000 1.01045 D55 3.10587 0.00000 0.00000 0.00000 0.00000 3.10587 D56 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D57 -1.12266 -0.00000 0.00000 0.00000 0.00000 -1.12266 D58 0.97276 -0.00000 0.00000 0.00000 0.00000 0.97276 D59 3.06860 -0.00000 0.00000 0.00000 0.00000 3.06860 D60 3.09210 -0.00000 0.00000 0.00000 0.00000 3.09210 D61 -1.09566 -0.00000 0.00000 0.00000 0.00000 -1.09566 D62 1.00017 -0.00000 0.00000 0.00000 0.00000 1.00017 D63 2.35390 -0.00000 0.00000 -0.00001 -0.00001 2.35389 D64 -0.80888 -0.00000 0.00000 -0.00001 -0.00001 -0.80889 D65 -1.79150 -0.00000 0.00000 -0.00001 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-3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D87 -3.11416 -0.00000 0.00000 -0.00000 -0.00000 -3.11416 D88 0.01748 -0.00000 0.00000 -0.00000 -0.00000 0.01748 D89 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D90 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D91 0.00863 0.00000 0.00000 -0.00000 -0.00000 0.00863 D92 -3.12941 -0.00000 0.00000 -0.00000 -0.00000 -3.12941 D93 3.13953 -0.00000 0.00000 -0.00000 -0.00000 3.13953 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00562 -0.00000 0.00000 -0.00000 -0.00000 -0.00562 D96 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D97 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 -0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10695 0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.728180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964114 7.929939 6.648882 2 9 0 -2.037574 10.789931 2.893218 3 9 0 2.327139 9.578273 -0.075643 4 8 0 1.106922 8.410607 4.411576 5 7 0 1.141255 11.148679 5.065994 6 7 0 2.166189 10.869331 5.895518 7 7 0 2.746630 12.497974 4.439401 8 7 0 -0.478318 7.356341 6.487918 9 7 0 3.707268 4.247021 12.059635 10 6 0 3.101860 11.703111 5.483614 11 6 0 1.508018 12.114907 4.201995 12 6 0 -0.087017 10.386193 5.128827 13 6 0 -0.047949 9.169282 4.169092 14 6 0 -1.327990 8.296896 4.356263 15 6 0 -1.292872 7.067519 3.438572 16 6 0 -1.457408 7.851004 5.789338 17 6 0 -2.195848 7.247663 8.025650 18 6 0 -0.874415 7.014073 7.765973 19 6 0 2.936630 4.718680 11.336188 20 6 0 0.109130 6.433436 8.698340 21 6 0 -0.140608 6.390730 10.075612 22 6 0 0.781072 5.827101 10.943558 23 6 0 1.976456 5.303310 10.438312 24 6 0 2.241963 5.350210 9.066004 25 6 0 1.311254 5.912890 8.205219 26 6 0 0.046133 9.669476 2.732557 27 6 0 1.161513 9.374757 1.949902 28 6 0 1.245197 9.874590 0.659131 29 6 0 0.256637 10.669349 0.100953 30 6 0 -0.860708 10.970354 0.873268 31 6 0 -0.943757 10.468653 2.161018 32 1 0 4.072707 11.744274 5.955838 33 1 0 0.845902 12.498898 3.437759 34 1 0 1.017191 8.018953 5.297472 35 1 0 -2.197836 8.911693 4.109465 36 1 0 -2.752758 7.038227 8.926570 37 1 0 -1.053526 6.817899 10.477056 38 1 0 0.588002 5.796998 12.009900 39 1 0 3.171673 4.944645 8.683174 40 1 0 1.506367 5.947829 7.139668 41 1 0 1.959985 8.766592 2.354913 42 1 0 0.366801 11.039873 -0.911008 43 1 0 -1.666943 11.587373 0.494301 44 1 0 -0.928744 11.038046 4.887274 45 1 0 -0.183399 10.043601 6.160898 46 1 0 -0.398657 6.477201 3.647658 47 1 0 -2.175077 6.444804 3.602910 48 1 0 -1.273736 7.373820 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810721 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670109 4.225452 4.794529 0.000000 5 N 5.451594 3.867119 5.505354 2.815401 0.000000 6 N 5.960502 5.166404 6.111260 3.060956 1.347826 7 N 7.639460 5.310057 5.393167 4.404087 2.188708 8 N 2.556190 5.209864 7.475821 2.817030 4.361963 9 N 9.345987 12.642629 13.326364 9.087907 10.155212 10 C 7.238143 5.827335 6.001705 3.996201 2.079849 11 C 6.595543 4.004957 5.040204 3.731841 1.347073 12 C 4.076940 2.994265 5.793737 2.417204 1.447062 13 C 4.023599 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976446 5.885889 2.438193 3.838432 15 C 3.720606 3.835145 5.635431 2.917128 5.022882 16 C 1.736436 4.166700 7.190567 2.964316 4.260392 17 C 1.717912 6.238154 9.566614 5.032122 5.925685 18 C 2.540383 6.273260 8.849634 4.138597 5.333647 19 C 8.191569 11.527642 12.418414 8.057817 9.158799 20 C 3.985553 7.568806 9.580833 4.825054 6.040922 21 C 4.699343 8.633552 10.922371 6.141460 7.026914 22 C 6.073927 9.868253 11.742420 7.031890 7.936920 23 C 6.757824 10.155978 11.355243 6.836149 7.982963 24 C 6.292910 9.274065 10.072412 5.684897 7.129789 25 C 4.976891 7.950945 9.112614 4.546655 6.107137 26 C 5.236905 2.371300 3.619019 2.351410 2.971913 27 C 6.417843 3.623081 2.345834 2.644315 3.585699 28 C 7.574767 4.074994 1.341005 4.030287 4.588524 29 C 7.794420 3.615893 2.347044 4.940280 5.065958 30 C 6.857563 2.344731 3.605647 4.789937 4.649582 31 C 5.537854 1.354906 4.061304 3.675030 3.639862 32 H 8.034072 6.901155 6.642087 4.721648 3.120891 33 H 6.760393 3.395810 4.802927 4.210768 2.135760 34 H 4.205356 4.773924 5.746113 0.972757 3.140727 35 H 2.828367 2.243372 6.199586 3.356156 4.131415 36 H 2.455134 7.140595 10.644108 6.096370 6.852970 37 H 4.420621 8.617423 11.419633 6.632820 7.269960 38 H 6.775506 10.720864 12.782136 8.052004 8.784328 39 H 7.120267 9.737926 9.944879 5.875597 7.463017 40 H 4.914756 7.351041 8.118775 3.696934 5.610907 41 H 6.586722 4.512665 2.588674 2.254840 3.700624 42 H 8.827152 4.507285 2.583996 5.982534 6.027949 43 H 7.275874 2.555011 4.507107 5.755971 5.383196 44 H 4.111730 2.295065 6.112468 3.357627 2.080644 45 H 3.526765 3.830496 6.738974 2.718772 2.043214 46 H 4.207061 4.674918 5.559639 2.566787 5.119152 47 H 3.479390 4.404849 6.604569 3.910222 5.938444 48 H 4.615493 3.536419 4.889421 3.290639 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436829 6.405708 0.000000 9 N 9.177486 11.272489 7.630926 0.000000 10 C 1.319218 1.359549 5.720202 9.960113 0.000000 11 C 2.202878 1.318052 5.640472 11.335027 2.086254 12 C 2.428616 3.600623 3.343688 10.006105 3.468298 13 C 3.282244 4.354645 2.974715 10.029506 4.250830 14 C 4.603913 5.853076 2.480028 10.054713 5.700596 15 C 5.696969 6.841716 3.169452 10.357574 6.707055 16 C 4.717205 6.410195 1.300509 8.887024 5.976548 17 C 6.056509 8.053262 2.307886 7.753945 7.374190 18 C 5.254226 7.365543 1.381110 6.861773 6.557973 19 C 8.247725 10.398037 6.490366 1.157463 9.113847 20 C 5.635997 7.865976 2.466337 5.387514 6.860057 21 C 6.546171 8.797809 3.730684 4.830941 7.734432 22 C 7.268105 9.521976 4.876204 3.507835 8.350123 23 C 7.187041 9.399111 5.083942 2.596179 8.171476 24 C 6.365408 8.529400 4.251002 3.510836 7.343861 25 C 5.534613 7.720428 2.869711 4.834514 6.643799 26 C 3.992319 4.266896 4.441664 11.393038 4.587097 27 C 4.337166 4.297055 5.230357 11.618143 4.655459 28 C 5.409019 4.840133 6.579274 12.950013 5.483277 29 C 6.104372 5.325980 7.232531 14.005828 6.175515 30 C 5.864752 5.297530 6.688170 13.827669 6.123248 31 C 4.876351 4.788333 5.350251 12.582661 5.378713 32 H 2.098565 2.150842 6.344202 9.674642 1.080385 33 H 3.230979 2.148501 6.123963 12.272637 3.147721 34 H 3.130896 4.877384 2.023058 8.197001 4.237159 35 H 5.105590 6.117027 3.321581 10.946900 6.145493 36 H 6.932580 8.954707 3.349821 7.703172 8.239639 37 H 6.911668 9.119085 4.066203 5.637298 8.128160 38 H 8.099686 10.338047 5.836170 3.483493 9.153911 39 H 6.624494 8.674274 4.894676 3.489131 7.477895 40 H 5.119029 7.192641 2.519456 5.651795 6.197692 41 H 4.123095 4.345930 5.001585 10.847173 4.440247 42 H 7.042420 6.034610 8.308233 15.017960 6.986531 43 H 6.661954 5.989377 7.432220 14.714614 6.902762 44 H 3.259391 3.979994 4.039789 10.911159 4.128402 45 H 2.504560 4.191965 2.723103 9.139624 3.742408 46 H 5.560765 6.838815 2.974274 9.622561 6.552441 47 H 6.609015 7.846259 3.468884 10.533206 7.683287 48 H 6.028162 6.827840 4.174213 11.317451 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550319 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822708 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956591 2.519847 1.506410 2.483349 17 C 7.213115 4.763310 4.814471 3.913881 4.678579 18 C 6.663065 4.352670 4.273819 3.671170 4.347915 19 C 10.375058 8.932776 8.948902 8.928044 9.261645 20 C 7.379236 5.329558 5.293734 4.938768 5.480222 21 C 8.365617 6.359031 6.528087 6.144452 6.770233 22 C 9.247359 7.439758 7.599398 7.344419 7.884460 23 C 9.247104 7.634413 7.638526 7.541368 7.924475 24 C 8.364113 6.803429 6.618819 6.603725 6.863833 25 C 7.384412 5.606228 5.361142 5.240568 5.552978 26 C 3.205696 2.504700 1.524033 2.531523 3.010244 27 C 3.563763 3.561936 2.535709 3.626290 3.682864 28 C 4.199997 4.691984 3.806509 4.772756 4.695395 29 C 4.524835 5.047552 4.346576 5.123206 5.149161 30 C 4.242793 4.364587 3.842772 4.415539 4.690381 31 C 3.589839 3.090095 2.554055 3.111794 3.649895 32 H 3.129051 4.453272 5.177147 6.603831 7.549709 33 H 1.081621 2.862441 3.524225 4.819364 5.837313 34 H 4.268234 2.617545 1.931586 2.542243 3.114021 35 H 4.899235 2.769261 2.166084 1.093398 2.161027 36 H 8.139318 5.721704 5.872903 4.949941 5.678930 37 H 8.602104 6.501570 6.806658 6.302925 7.046975 38 H 10.085921 8.298526 8.558914 8.276393 8.866768 39 H 8.617503 7.270687 6.970686 7.085669 7.207261 40 H 6.831016 5.126542 4.649514 4.615088 4.773632 41 H 3.850610 3.808926 2.735910 3.877730 3.826518 42 H 5.347978 6.092031 5.429414 6.175790 6.119882 43 H 4.909752 5.041609 4.687471 5.084966 5.407193 44 H 2.750827 1.091679 2.187205 2.820509 4.242217 45 H 3.314891 1.091709 2.179466 2.760031 4.183187 46 H 5.977158 4.191801 2.764450 2.162653 1.091702 47 H 6.787795 4.714123 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861526 6.237667 5.764881 10.338657 6.787230 27 C 4.890995 7.260242 6.598827 10.626968 7.436417 28 C 6.141498 8.544421 7.948744 11.976807 8.818224 29 C 6.575617 8.973485 8.566963 12.993203 9.585394 30 C 5.852704 8.172980 7.947436 12.766202 9.097031 31 C 4.503402 6.807085 6.584410 11.502319 7.754233 32 H 6.765164 7.987391 7.079930 8.921761 7.171908 33 H 5.695443 7.607657 7.195570 11.282203 8.062653 34 H 2.528592 4.285027 3.268249 7.144378 3.860614 35 H 2.120205 4.255056 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817170 2.738428 2.724066 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636229 2.672974 3.405275 40 H 3.772191 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192728 6.354897 9.899633 7.007735 42 H 7.641417 10.040511 9.645604 14.019818 10.659513 43 H 6.483962 8.708273 8.626725 13.635187 9.850064 44 H 3.354168 5.081531 4.947951 9.821609 6.066617 45 H 2.562935 3.917208 3.497401 8.054378 4.422384 46 H 2.755917 4.794822 4.180322 8.563295 5.076333 47 H 2.696834 4.495068 4.398509 9.429349 5.584007 48 H 3.437351 5.711758 5.402546 10.237536 6.526018 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095302 9.064668 7.974352 6.757403 27 C 8.753690 9.675560 9.449546 8.246409 7.150940 28 C 10.135475 11.061963 10.819599 9.598910 8.523079 29 C 10.860856 11.886315 11.773408 10.611640 9.455963 30 C 10.304108 11.426253 11.474100 10.408339 9.168036 31 C 8.939535 10.082264 10.184400 9.166575 7.897621 32 H 7.961469 8.409825 8.122368 7.342263 6.833036 33 H 9.074359 10.042614 10.102592 9.204883 8.143754 34 H 5.179018 6.061209 5.892634 4.777456 3.602356 35 H 6.795760 8.068050 8.396395 7.547401 6.171040 36 H 2.926239 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153976 8.794085 7.535909 6.541449 42 H 11.940595 12.956672 12.818198 11.637408 10.501597 43 H 11.006194 12.180332 12.314510 11.298488 10.026349 44 H 7.009818 8.170435 8.493610 7.737354 6.503351 45 H 5.354464 6.448482 6.740297 6.029092 4.845205 46 H 6.433712 7.419201 7.289181 6.132003 4.900368 47 H 6.785120 7.937599 8.078425 7.110117 5.798162 48 H 7.830425 8.931631 8.923139 7.811601 6.529212 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559463 5.489734 6.288532 7.070892 7.125311 33 H 3.023668 3.474706 3.842812 3.850812 3.438834 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061893 36 H 7.288557 8.333954 9.611407 10.006648 9.159539 37 H 8.325743 9.173672 10.536562 11.145120 10.464837 38 H 10.067711 10.692654 12.078851 12.871388 12.364747 39 H 8.216013 8.306839 9.612540 10.720269 10.656636 40 H 5.950258 6.228678 7.581888 8.567268 8.372370 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470864 5.686729 6.108037 5.410790 46 H 3.350502 3.703017 4.814125 5.530156 5.300864 47 H 4.011209 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182463 3.949123 4.294570 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418160 0.000000 33 H 2.992464 4.162024 0.000000 34 H 4.436631 4.862884 4.853636 0.000000 35 H 2.791645 7.124066 4.752217 3.541857 0.000000 36 H 7.798269 8.806764 8.537934 5.323973 5.198299 37 H 9.082760 8.425488 9.243012 5.706004 6.799973 38 H 11.007776 9.174145 10.884098 7.083642 8.937511 39 H 9.486303 7.381408 9.486322 5.055307 8.092460 40 H 7.157368 6.448747 7.553598 2.814699 5.629187 41 H 3.371398 5.128045 4.042752 3.179069 4.515195 42 H 3.388392 7.834761 4.611948 6.934997 6.025916 43 H 2.133653 7.924429 3.976080 6.558098 4.528854 44 H 2.785122 5.162857 2.717453 3.615225 2.595565 45 H 4.093635 4.587894 3.808336 2.507214 3.089911 46 H 4.294056 7.284425 6.152545 2.665241 3.062199 47 H 4.448209 8.523817 6.767986 3.942088 2.518464 48 H 3.120803 7.771672 5.644166 3.757207 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957762 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879631 10.194097 7.491485 5.571811 42 H 11.069000 12.228261 13.945843 11.707580 9.593795 43 H 9.642452 11.080593 13.085192 11.601537 9.275519 44 H 5.970049 7.005060 8.972230 8.267515 6.075636 45 H 4.825227 5.458159 7.269081 6.604373 4.537472 46 H 5.807190 6.869177 8.447678 6.360220 4.012915 47 H 5.387692 6.975024 8.873091 7.526439 5.129197 48 H 6.709984 8.108903 9.924239 8.078596 5.685033 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941255 4.488308 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532094 6.495024 6.137268 4.755938 4.368285 47 H 4.903767 6.924685 6.030561 4.929585 4.843699 48 H 3.521081 5.198987 4.637152 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240964774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000021 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2580 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3026 2459. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 -0.000004381 -0.000002107 2 9 -0.000001220 -0.000001875 -0.000000560 3 9 0.000001953 0.000004351 0.000001535 4 8 0.000000778 0.000001256 0.000000357 5 7 -0.000002956 0.000001110 0.000001522 6 7 -0.000002938 0.000001844 0.000001716 7 7 -0.000004069 0.000003220 0.000002941 8 7 0.000000850 -0.000001295 -0.000000760 9 7 0.000001254 0.000001673 0.000000425 10 6 -0.000003808 0.000003379 0.000002725 11 6 -0.000003627 0.000001819 0.000002014 12 6 -0.000001909 -0.000000344 0.000000406 13 6 -0.000000104 -0.000000038 0.000000091 14 6 0.000001010 -0.000001501 -0.000001071 15 6 0.000002828 -0.000001192 -0.000001435 16 6 0.000000564 -0.000002319 -0.000001275 17 6 0.000000033 -0.000004004 -0.000001916 18 6 0.000000438 -0.000002228 -0.000001314 19 6 0.000001274 0.000000839 0.000000265 20 6 0.000000553 -0.000001425 -0.000000831 21 6 -0.000000167 -0.000002214 -0.000001095 22 6 -0.000000130 -0.000001366 -0.000000675 23 6 0.000000910 0.000000189 -0.000000221 24 6 0.000001695 0.000000985 -0.000000205 25 6 0.000001487 0.000000179 -0.000000411 26 6 0.000000217 0.000000650 0.000000242 27 6 0.000001096 0.000002186 0.000000771 28 6 0.000001150 0.000002839 0.000000953 29 6 0.000000563 0.000001837 0.000000724 30 6 -0.000000219 0.000000226 0.000000218 31 6 -0.000000460 -0.000000252 -0.000000150 32 1 -0.000004106 0.000004230 0.000003311 33 1 -0.000003590 0.000001414 0.000001707 34 1 0.000000668 0.000000879 0.000000211 35 1 0.000000323 -0.000002502 -0.000001341 36 1 -0.000000236 -0.000004916 -0.000002345 37 1 -0.000000854 -0.000003464 -0.000001421 38 1 -0.000000540 -0.000002062 -0.000000791 39 1 0.000002426 0.000002199 0.000000365 40 1 0.000002094 0.000000784 -0.000000240 41 1 0.000001509 0.000003028 0.000001043 42 1 0.000000709 0.000002331 0.000000941 43 1 -0.000000750 -0.000000587 -0.000000037 44 1 -0.000002685 -0.000001283 0.000000153 45 1 -0.000002236 -0.000000867 0.000000286 46 1 0.000003523 -0.000000226 -0.000001148 47 1 0.000003558 -0.000002302 -0.000002204 48 1 0.000003149 -0.000000806 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004916 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000065 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 75 DE= -3.50D-11 DEPred=-3.73D-12 R= 9.39D+00 Trust test= 9.39D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00127 0.00293 0.00395 0.00426 0.00695 Eigenvalues --- 0.00999 0.01040 0.01291 0.01442 0.01643 Eigenvalues --- 0.01691 0.01822 0.01917 0.02096 0.02103 Eigenvalues --- 0.02152 0.02162 0.02191 0.02199 0.02203 Eigenvalues --- 0.02208 0.02221 0.02228 0.02229 0.02237 Eigenvalues --- 0.02259 0.02262 0.02285 0.02296 0.02448 Eigenvalues --- 0.02486 0.02733 0.02875 0.03592 0.04600 Eigenvalues --- 0.04945 0.05044 0.05372 0.05518 0.05573 Eigenvalues --- 0.05683 0.05981 0.06513 0.07071 0.07160 Eigenvalues --- 0.07903 0.08210 0.08684 0.09485 0.12648 Eigenvalues --- 0.15046 0.15327 0.15874 0.15969 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16022 0.16039 0.16149 0.16843 0.17458 Eigenvalues --- 0.18923 0.19700 0.21860 0.21973 0.22054 Eigenvalues --- 0.22685 0.22980 0.23424 0.23725 0.24182 Eigenvalues --- 0.24632 0.24834 0.24929 0.24973 0.25006 Eigenvalues --- 0.25283 0.25817 0.26049 0.27073 0.28148 Eigenvalues --- 0.28975 0.29529 0.29711 0.30827 0.32498 Eigenvalues --- 0.33274 0.33576 0.34160 0.34559 0.34608 Eigenvalues --- 0.34673 0.34766 0.35033 0.35388 0.35490 Eigenvalues --- 0.35519 0.35544 0.35576 0.35586 0.35748 Eigenvalues --- 0.35857 0.35964 0.36228 0.36486 0.37270 Eigenvalues --- 0.39086 0.39630 0.40583 0.42533 0.43056 Eigenvalues --- 0.43245 0.44177 0.45816 0.45966 0.46662 Eigenvalues --- 0.46958 0.47194 0.47531 0.47753 0.48008 Eigenvalues --- 0.48675 0.49097 0.50590 0.50900 0.52739 Eigenvalues --- 0.53352 0.53887 0.54680 0.57776 0.59919 Eigenvalues --- 0.65155 0.68079 1.30268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-9.44172296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27322428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 -0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12138 0.00000 0.00000 -0.00001 -0.00001 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10958 D5 1.16887 -0.00000 0.00000 -0.00002 -0.00002 1.16885 D6 -0.95555 0.00000 0.00000 -0.00002 -0.00002 -0.95557 D7 -3.05164 0.00000 0.00000 -0.00002 -0.00002 -3.05166 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 0.00000 0.00000 -0.01013 D11 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-0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.940401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964141 7.929858 6.648851 2 9 0 -2.037562 10.789958 2.893242 3 9 0 2.327119 9.578273 -0.075656 4 8 0 1.106911 8.410576 4.411557 5 7 0 1.141282 11.148644 5.066001 6 7 0 2.166225 10.869266 5.895503 7 7 0 2.746661 12.497936 4.439415 8 7 0 -0.478322 7.356348 6.487915 9 7 0 3.707292 4.247127 12.059668 10 6 0 3.101899 11.703045 5.483602 11 6 0 1.508041 12.114888 4.202018 12 6 0 -0.086998 10.386170 5.128836 13 6 0 -0.047952 9.169268 4.169088 14 6 0 -1.328002 8.296897 4.356257 15 6 0 -1.292908 7.067532 3.438550 16 6 0 -1.457419 7.850987 5.789327 17 6 0 -2.195871 7.247590 8.025620 18 6 0 -0.874426 7.014050 7.765960 19 6 0 2.936648 4.718762 11.336212 20 6 0 0.109126 6.433439 8.698337 21 6 0 -0.140627 6.390721 10.075605 22 6 0 0.781059 5.827117 10.943561 23 6 0 1.976466 5.303365 10.438327 24 6 0 2.241988 5.350276 9.066021 25 6 0 1.311271 5.912931 8.205228 26 6 0 0.046129 9.669477 2.732558 27 6 0 1.161501 9.374752 1.949894 28 6 0 1.245185 9.874597 0.659127 29 6 0 0.256632 10.669376 0.100964 30 6 0 -0.860704 10.970388 0.873288 31 6 0 -0.943753 10.468674 2.161033 32 1 0 4.072753 11.744187 5.955812 33 1 0 0.845916 12.498903 3.437803 34 1 0 1.017187 8.018929 5.297457 35 1 0 -2.197842 8.911710 4.109474 36 1 0 -2.752786 7.038125 8.926531 37 1 0 -1.053562 6.817862 10.477040 38 1 0 0.587978 5.797006 12.009901 39 1 0 3.171715 4.944741 8.683200 40 1 0 1.506396 5.947879 7.139679 41 1 0 1.959966 8.766571 2.354894 42 1 0 0.366796 11.039909 -0.910994 43 1 0 -1.666933 11.587422 0.494332 44 1 0 -0.928720 11.038035 4.887298 45 1 0 -0.183377 10.043568 6.160904 46 1 0 -0.398696 6.477202 3.647618 47 1 0 -2.175117 6.444824 3.602890 48 1 0 -1.273781 7.373846 2.390210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810750 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670122 4.225453 4.794528 0.000000 5 N 5.451650 3.867116 5.505353 2.815403 0.000000 6 N 5.960562 5.166400 6.111243 3.060947 1.347826 7 N 7.639516 5.310049 5.393172 4.404097 2.188708 8 N 2.556191 5.209855 7.475822 2.817024 4.361934 9 N 9.345987 12.642601 13.326368 9.087898 10.155133 10 C 7.238203 5.827328 6.001690 3.996199 2.079849 11 C 6.595595 4.004951 5.040218 3.731854 1.347073 12 C 4.076992 2.994265 5.793738 2.417205 1.447061 13 C 4.023620 2.865828 4.881198 1.402894 2.477228 14 C 2.840362 2.976448 5.885889 2.438193 3.838431 15 C 3.720572 3.835144 5.635429 2.917129 5.022883 16 C 1.736437 4.166705 7.190568 2.964318 4.260397 17 C 1.717912 6.238168 9.566619 5.032133 5.925719 18 C 2.540383 6.273257 8.849637 4.138600 5.333641 19 C 8.191569 11.527616 12.418418 8.057809 9.158726 20 C 3.985553 7.568795 9.580836 4.825052 6.040891 21 C 4.699342 8.633538 10.922379 6.141467 7.026895 22 C 6.073926 9.868234 11.742427 7.031893 7.936883 23 C 6.757824 10.155955 11.355246 6.836142 7.982900 24 C 6.292911 9.274044 10.072411 5.684881 7.129711 25 C 4.976892 7.950929 9.112613 4.546640 6.107072 26 C 5.236922 2.371300 3.619019 2.351410 2.971910 27 C 6.417853 3.623081 2.345834 2.644314 3.585697 28 C 7.574775 4.074995 1.341005 4.030286 4.588521 29 C 7.794431 3.615893 2.347044 4.940279 5.065955 30 C 6.857580 2.344731 3.605648 4.789937 4.649577 31 C 5.537875 1.354906 4.061305 3.675030 3.639858 32 H 8.034132 6.901147 6.642065 4.721642 3.120891 33 H 6.760438 3.395803 4.802961 4.210788 2.135760 34 H 4.205374 4.773923 5.746113 0.972757 3.140714 35 H 2.828371 2.243374 6.199588 3.356156 4.131412 36 H 2.455134 7.140614 10.644113 6.096382 6.853015 37 H 4.420619 8.617412 11.419643 6.632833 7.269962 38 H 6.775505 10.720844 12.782146 8.052011 8.784299 39 H 7.120269 9.737902 9.944874 5.875574 7.462921 40 H 4.914759 7.351027 8.118769 3.696907 5.610829 41 H 6.586728 4.512665 2.588674 2.254839 3.700624 42 H 8.827163 4.507285 2.583996 5.982533 6.027945 43 H 7.275893 2.555011 4.507107 5.755971 5.383192 44 H 4.111785 2.295066 6.112470 3.357628 2.080643 45 H 3.526827 3.830498 6.738973 2.718772 2.043214 46 H 4.207032 4.674915 5.559629 2.566786 5.119151 47 H 3.479334 4.404851 6.604569 3.910221 5.938444 48 H 4.615462 3.536414 4.889425 3.290645 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436798 6.405685 0.000000 9 N 9.177393 11.272397 7.630927 0.000000 10 C 1.319218 1.359549 5.720175 9.960013 0.000000 11 C 2.202878 1.318052 5.640449 11.334947 2.086253 12 C 2.428616 3.600623 3.343659 10.006044 3.468297 13 C 3.282237 4.354649 2.974703 10.029486 4.250827 14 C 4.603909 5.853078 2.480031 10.054718 5.700594 15 C 5.696964 6.841720 3.169479 10.357623 6.707052 16 C 4.717210 6.410202 1.300509 8.887025 5.976554 17 C 6.056551 8.053299 2.307886 7.753945 7.374232 18 C 5.254223 7.365541 1.381110 6.861773 6.557972 19 C 8.247639 10.397955 6.490367 1.157463 9.113756 20 C 5.635964 7.865948 2.466337 5.387514 6.860026 21 C 6.546158 8.797793 3.730683 4.830940 7.734420 22 C 7.268069 9.521940 4.876204 3.507834 8.350088 23 C 7.186968 9.399043 5.083943 2.596179 8.171401 24 C 6.365310 8.529316 4.251005 3.510837 7.343763 25 C 5.534531 7.720362 2.869714 4.834514 6.643720 26 C 3.992308 4.266897 4.441658 11.393023 4.587087 27 C 4.337151 4.297060 5.230355 11.618138 4.655447 28 C 5.409003 4.840135 6.579272 12.950009 5.483263 29 C 6.104358 5.325977 7.232528 14.005818 6.175501 30 C 5.864740 5.297523 6.688165 13.827651 6.123236 31 C 4.876342 4.788328 5.350244 12.582640 5.378702 32 H 2.098564 2.150842 6.344174 9.674530 1.080385 33 H 3.230979 2.148501 6.123942 12.272565 3.147721 34 H 3.130874 4.877379 2.023055 8.196991 4.237144 35 H 5.105586 6.117025 3.321579 10.946896 6.145489 36 H 6.932636 8.954757 3.349821 7.703170 8.239695 37 H 6.911684 9.119093 4.066200 5.637298 8.128179 38 H 8.099663 10.338019 5.836169 3.483492 9.153888 39 H 6.624368 8.674165 4.894680 3.489132 7.477765 40 H 5.118925 7.192561 2.519461 5.651795 6.197593 41 H 4.123079 4.345941 5.001584 10.847173 4.440237 42 H 7.042405 6.034606 8.308231 15.017952 6.986515 43 H 6.661944 5.989367 7.432215 14.714592 6.902749 44 H 3.259393 3.979991 4.039760 10.911092 4.128402 45 H 2.504565 4.191965 2.723065 9.139554 3.742411 46 H 5.560758 6.838819 2.974311 9.622627 6.552437 47 H 6.609010 7.846263 3.468913 10.533266 7.683285 48 H 6.028157 6.827847 4.174236 11.317503 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331497 1.550320 0.000000 14 C 4.758569 2.549908 1.560318 0.000000 15 C 5.822714 3.914671 2.549686 1.534522 0.000000 16 C 5.430870 2.956595 2.519849 1.506411 2.483349 17 C 7.213146 4.763337 4.814483 3.913881 4.678566 18 C 6.663061 4.352662 4.273818 3.671172 4.347927 19 C 10.374985 8.932719 8.948883 8.928049 9.261692 20 C 7.379208 5.329529 5.293726 4.938772 5.480249 21 C 8.365597 6.359010 6.528082 6.144453 6.770253 22 C 9.247321 7.439725 7.599389 7.344421 7.884489 23 C 9.247043 7.634362 7.638510 7.541373 7.924517 24 C 8.364040 6.803369 6.618797 6.603732 6.863883 25 C 7.384353 5.606176 5.361123 5.240575 5.553024 26 C 3.205703 2.504700 1.524034 2.531524 3.010243 27 C 3.563776 3.561937 2.535709 3.626290 3.682863 28 C 4.200009 4.691984 3.806510 4.772756 4.695394 29 C 4.524840 5.047553 4.346576 5.123206 5.149159 30 C 4.242792 4.364588 3.842772 4.415541 4.690379 31 C 3.589838 3.090096 2.554056 3.111795 3.649894 32 H 3.129051 4.453272 5.177142 6.603827 7.549704 33 H 1.081621 2.862440 3.524237 4.819370 5.837325 34 H 4.268232 2.617535 1.931584 2.542250 3.114038 35 H 4.899233 2.769259 2.166084 1.093398 2.161027 36 H 8.139360 5.721740 5.872918 4.949941 5.678912 37 H 8.602104 6.501565 6.806660 6.302923 7.046982 38 H 10.085890 8.298498 8.558908 8.276394 8.866793 39 H 8.617413 7.270616 6.970659 7.085678 7.207320 40 H 6.830948 5.126483 4.649490 4.615099 4.773687 41 H 3.850627 3.808927 2.735909 3.877729 3.826517 42 H 5.347982 6.092032 5.429415 6.175790 6.119880 43 H 4.909747 5.041609 4.687472 5.084967 5.407191 44 H 2.750822 1.091679 2.187205 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760031 4.183188 46 H 5.977165 4.191801 2.764448 2.162653 1.091702 47 H 6.787800 4.714124 3.502572 2.171484 1.092275 48 H 5.787802 4.240592 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538582 4.937289 3.764351 2.456650 2.420234 25 C 4.154308 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237676 5.764881 10.338643 6.787225 27 C 4.890997 7.260249 6.598829 10.626964 7.436417 28 C 6.141500 8.544428 7.948746 11.976804 8.818225 29 C 6.575619 8.973492 8.566964 12.993194 9.585392 30 C 5.852707 8.172989 7.947436 12.766186 9.097025 31 C 4.503405 6.807096 6.584409 11.502300 7.754226 32 H 6.765170 7.987436 7.079930 8.921661 7.171878 33 H 5.695449 7.607681 7.195564 11.282137 8.062626 34 H 2.528599 4.285042 3.268255 7.144368 3.860614 35 H 2.120205 4.255056 4.326943 9.806607 5.702770 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817167 2.738429 2.724065 4.589790 2.159493 38 H 6.862800 5.072327 4.650898 2.670714 3.405995 39 H 6.184630 5.877627 4.636229 2.672975 3.405275 40 H 3.772197 4.022551 2.682771 4.600787 2.148847 41 H 4.930735 7.192734 6.354900 9.899634 7.007738 42 H 7.641419 10.040518 9.645606 14.019811 10.659512 43 H 6.483966 8.708284 8.626724 13.635168 9.850056 44 H 3.354170 5.081556 4.947940 9.821546 6.066585 45 H 2.562940 3.917243 3.497390 8.054311 4.422347 46 H 2.755920 4.794814 4.180343 8.563358 5.076372 47 H 2.696830 4.495042 4.398519 9.429406 5.584037 48 H 3.437351 5.711746 5.402558 10.237584 6.526044 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043970 9.095297 9.064657 7.974337 6.757391 27 C 8.753694 9.675562 9.449542 8.246401 7.150933 28 C 10.135479 11.061966 10.819597 9.598905 8.523075 29 C 10.860855 11.886311 11.773401 10.611631 9.455957 30 C 10.304102 11.426243 11.474086 10.408326 9.168026 31 C 8.939528 10.082253 10.184384 9.166559 7.897608 32 H 7.961461 8.409792 8.122287 7.342152 6.832950 33 H 9.074336 10.042576 10.102537 9.204821 8.143705 34 H 5.179025 6.061212 5.892626 4.777439 3.602339 35 H 6.795752 8.068043 8.396391 7.547401 6.171041 36 H 2.926240 4.245352 5.259348 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346649 9.153984 8.794087 7.535904 6.541443 42 H 11.940594 12.956669 12.818192 11.637401 10.501592 43 H 11.006184 12.180318 12.314493 11.298473 10.026338 44 H 7.009790 8.170394 8.493555 7.737294 6.503300 45 H 5.354438 6.448442 6.740237 6.029020 4.845141 46 H 6.433747 7.419246 7.289239 6.132069 4.900428 47 H 6.785139 7.937631 8.078475 7.110179 5.798217 48 H 7.830445 8.931660 8.923182 7.811653 6.529257 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489717 6.288511 7.070873 7.125294 33 H 3.023687 3.474736 3.842842 3.850834 3.438844 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020370 4.968549 5.018166 4.061896 36 H 7.288569 8.333962 9.611415 10.006658 9.159552 37 H 8.325745 9.173680 10.536568 11.145121 10.464833 38 H 10.067707 10.692658 12.078855 12.871385 12.364737 39 H 8.215994 8.306827 9.612531 10.720258 10.656621 40 H 5.950243 6.228666 7.581880 8.567261 8.372361 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894576 4.944690 4.015156 45 H 3.456323 4.470863 5.686729 6.108037 5.410791 46 H 3.350496 3.703009 4.814116 5.530147 5.300856 47 H 4.011210 4.738132 5.668117 6.001977 5.446021 48 H 2.670072 3.182467 3.949126 4.294570 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992472 4.162024 0.000000 34 H 4.436631 4.862866 4.853640 0.000000 35 H 2.791648 7.124062 4.752216 3.541860 0.000000 36 H 7.798283 8.806825 8.537967 5.323988 5.198300 37 H 9.082756 8.425514 9.243003 5.706018 6.799961 38 H 11.007764 9.174127 10.884063 7.083648 8.937501 39 H 9.486283 7.381258 9.486248 5.055282 8.092463 40 H 7.157355 6.448637 7.553545 2.814668 5.629193 41 H 3.371398 5.128029 4.042784 3.179069 4.515195 42 H 3.388391 7.834740 4.611969 6.934997 6.025919 43 H 2.133653 7.924414 3.976082 6.558098 4.528857 44 H 2.785124 5.162858 2.717443 3.615216 2.595562 45 H 4.093636 4.587898 3.808332 2.507201 3.089909 46 H 4.294050 7.284418 6.152557 2.665260 3.062199 47 H 4.448211 8.523812 6.767996 3.942102 2.518466 48 H 3.120801 7.771668 5.644180 3.757226 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958358 2.482344 0.000000 41 H 8.269460 8.879644 10.194108 7.491474 5.571797 42 H 11.069009 12.228262 13.945841 11.707570 9.593789 43 H 9.642466 11.080585 13.085177 11.601520 9.275510 44 H 5.970084 7.005046 8.972193 8.267446 6.075582 45 H 4.825271 5.458153 7.269047 6.604290 4.537400 46 H 5.807176 6.869199 8.447719 6.360296 4.012985 47 H 5.387658 6.975025 8.873116 7.526514 5.129266 48 H 6.709966 8.108910 9.924264 8.078658 5.685088 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550863 7.162899 6.057595 1.779487 0.000000 46 H 3.532086 6.495015 6.137261 4.755936 4.368287 47 H 4.903765 6.924686 6.030564 4.929584 4.843699 48 H 3.521086 5.198986 4.637148 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244827484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000059 -0.000021 0.000018 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000307 -0.000004318 -0.000002169 2 9 -0.000001215 -0.000001889 -0.000000538 3 9 0.000001962 0.000004383 0.000001476 4 8 0.000000722 0.000001148 0.000000498 5 7 -0.000003285 0.000001356 0.000001351 6 7 -0.000002696 0.000001967 0.000001698 7 7 -0.000004105 0.000002885 0.000002785 8 7 0.000000606 -0.000001430 -0.000001051 9 7 0.000001054 0.000001718 0.000000217 10 6 -0.000003687 0.000003540 0.000003052 11 6 -0.000003690 0.000001711 0.000002123 12 6 -0.000001954 -0.000000709 0.000000330 13 6 -0.000000172 0.000000450 0.000000008 14 6 0.000001203 -0.000001718 -0.000000932 15 6 0.000002973 -0.000001137 -0.000001354 16 6 0.000000384 -0.000002222 -0.000001238 17 6 -0.000000049 -0.000003860 -0.000001823 18 6 0.000000516 -0.000002293 -0.000001225 19 6 0.000001422 0.000000810 0.000000446 20 6 0.000000725 -0.000001464 -0.000000827 21 6 -0.000000039 -0.000002275 -0.000001214 22 6 0.000000134 -0.000001468 -0.000000905 23 6 0.000000796 0.000000228 -0.000000259 24 6 0.000001479 0.000001061 0.000000014 25 6 0.000001443 0.000000178 -0.000000267 26 6 0.000000240 0.000000570 0.000000144 27 6 0.000001082 0.000002180 0.000000782 28 6 0.000000992 0.000002784 0.000001228 29 6 0.000000753 0.000001876 0.000000539 30 6 -0.000000240 0.000000184 0.000000271 31 6 -0.000000407 -0.000000384 0.000000056 32 1 -0.000004069 0.000004307 0.000003326 33 1 -0.000003498 0.000001356 0.000001675 34 1 0.000000708 0.000000939 0.000000168 35 1 0.000000254 -0.000002487 -0.000001383 36 1 -0.000000235 -0.000004940 -0.000002307 37 1 -0.000000938 -0.000003410 -0.000001393 38 1 -0.000000527 -0.000002071 -0.000000819 39 1 0.000002391 0.000002184 0.000000387 40 1 0.000002070 0.000000796 -0.000000281 41 1 0.000001478 0.000003133 0.000001011 42 1 0.000000685 0.000002315 0.000000952 43 1 -0.000000813 -0.000000586 -0.000000074 44 1 -0.000002689 -0.000001240 0.000000038 45 1 -0.000002167 -0.000000790 0.000000303 46 1 0.000003412 -0.000000168 -0.000001215 47 1 0.000003484 -0.000002362 -0.000002214 48 1 0.000003201 -0.000000840 -0.000001389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004940 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000082 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 76 DE= 3.96D-11 DEPred=-2.94D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00268 0.00310 0.00411 0.00692 Eigenvalues --- 0.01015 0.01040 0.01292 0.01443 0.01645 Eigenvalues --- 0.01676 0.01823 0.01917 0.02097 0.02104 Eigenvalues --- 0.02152 0.02162 0.02191 0.02200 0.02203 Eigenvalues --- 0.02209 0.02222 0.02227 0.02228 0.02237 Eigenvalues --- 0.02261 0.02267 0.02285 0.02296 0.02449 Eigenvalues --- 0.02486 0.02706 0.02874 0.03590 0.04605 Eigenvalues --- 0.04963 0.05138 0.05361 0.05544 0.05579 Eigenvalues --- 0.05682 0.05978 0.06509 0.06995 0.07326 Eigenvalues --- 0.07873 0.08220 0.08654 0.09538 0.12711 Eigenvalues --- 0.15048 0.15413 0.15877 0.15967 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16008 Eigenvalues --- 0.16024 0.16040 0.16133 0.16817 0.17545 Eigenvalues --- 0.18922 0.19702 0.21932 0.22006 0.22059 Eigenvalues --- 0.22757 0.22979 0.23433 0.23727 0.24167 Eigenvalues --- 0.24616 0.24839 0.24942 0.24962 0.24997 Eigenvalues --- 0.25257 0.25883 0.26063 0.27261 0.28143 Eigenvalues --- 0.28975 0.29479 0.29660 0.30855 0.32369 Eigenvalues --- 0.33117 0.33557 0.34168 0.34566 0.34610 Eigenvalues --- 0.34669 0.34766 0.35029 0.35392 0.35490 Eigenvalues --- 0.35522 0.35549 0.35571 0.35586 0.35759 Eigenvalues --- 0.35863 0.35919 0.36175 0.36490 0.37271 Eigenvalues --- 0.39044 0.39652 0.40579 0.42524 0.43122 Eigenvalues --- 0.43200 0.44125 0.45816 0.45996 0.46667 Eigenvalues --- 0.46950 0.47287 0.47550 0.47763 0.47992 Eigenvalues --- 0.48648 0.49023 0.50565 0.50925 0.52766 Eigenvalues --- 0.53470 0.53901 0.54712 0.57522 0.59936 Eigenvalues --- 0.65211 0.67645 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.05738907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53656 0.46344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 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2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.090910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964124 7.929906 6.648868 2 9 0 -2.037567 10.789942 2.893230 3 9 0 2.327134 9.578279 -0.075647 4 8 0 1.106919 8.410589 4.411566 5 7 0 1.141265 11.148664 5.065996 6 7 0 2.166215 10.869294 5.895493 7 7 0 2.746628 12.497974 4.439406 8 7 0 -0.478320 7.356339 6.487916 9 7 0 3.707274 4.247065 12.059653 10 6 0 3.101878 11.703086 5.483592 11 6 0 1.508012 12.114913 4.202014 12 6 0 -0.087007 10.386178 5.128833 13 6 0 -0.047948 9.169273 4.169090 14 6 0 -1.327992 8.296893 4.356259 15 6 0 -1.292883 7.067521 3.438562 16 6 0 -1.457412 7.850994 5.789332 17 6 0 -2.195858 7.247633 8.025637 18 6 0 -0.874420 7.014061 7.765967 19 6 0 2.936634 4.718714 11.336202 20 6 0 0.109127 6.433435 8.698339 21 6 0 -0.140613 6.390737 10.075611 22 6 0 0.781069 5.827118 10.943562 23 6 0 1.976457 5.303332 10.438321 24 6 0 2.241966 5.350225 9.066012 25 6 0 1.311254 5.912894 8.205223 26 6 0 0.046134 9.669476 2.732558 27 6 0 1.161510 9.374757 1.949899 28 6 0 1.245195 9.874597 0.659131 29 6 0 0.256638 10.669365 0.100960 30 6 0 -0.860704 10.970371 0.873279 31 6 0 -0.943753 10.468662 2.161026 32 1 0 4.072734 11.744237 5.955798 33 1 0 0.845880 12.498924 3.437801 34 1 0 1.017193 8.018939 5.297464 35 1 0 -2.197836 8.911696 4.109466 36 1 0 -2.752770 7.038186 8.926553 37 1 0 -1.053534 6.817903 10.477050 38 1 0 0.587998 5.797021 12.009904 39 1 0 3.171680 4.944664 8.683186 40 1 0 1.506369 5.947828 7.139672 41 1 0 1.959980 8.766585 2.354905 42 1 0 0.366801 11.039894 -0.910999 43 1 0 -1.666937 11.587396 0.494318 44 1 0 -0.928734 11.038034 4.887289 45 1 0 -0.183384 10.043581 6.160902 46 1 0 -0.398671 6.477197 3.647644 47 1 0 -2.175091 6.444810 3.602898 48 1 0 -1.273746 7.373827 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810731 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670115 4.225453 4.794528 0.000000 5 N 5.451616 3.867113 5.505351 2.815406 0.000000 6 N 5.960534 5.166397 6.111230 3.060944 1.347826 7 N 7.639480 5.310043 5.393172 4.404104 2.188708 8 N 2.556190 5.209860 7.475824 2.817030 4.361954 9 N 9.345987 12.642616 13.326370 9.087905 10.155181 10 C 7.238172 5.827323 6.001681 3.996202 2.079849 11 C 6.595558 4.004946 5.040224 3.731863 1.347073 12 C 4.076958 2.994266 5.793737 2.417206 1.447061 13 C 4.023607 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885889 2.438192 3.838432 15 C 3.720594 3.835147 5.635432 2.917125 5.022883 16 C 1.736436 4.166701 7.190569 2.964318 4.260395 17 C 1.717912 6.238157 9.566617 5.032128 5.925699 18 C 2.540383 6.273257 8.849637 4.138600 5.333646 19 C 8.191568 11.527629 12.418420 8.057815 9.158771 20 C 3.985552 7.568800 9.580837 4.825055 6.040911 21 C 4.699343 8.633541 10.922373 6.141461 7.026900 22 C 6.073926 9.868240 11.742423 7.031890 7.936900 23 C 6.757824 10.155967 11.355248 6.836148 7.982939 24 C 6.292910 9.274058 10.072419 5.684896 7.129767 25 C 4.976890 7.950941 9.112621 4.546655 6.107121 26 C 5.236911 2.371300 3.619019 2.351410 2.971909 27 C 6.417847 3.623081 2.345834 2.644315 3.585696 28 C 7.574770 4.074994 1.341006 4.030286 4.588519 29 C 7.794423 3.615893 2.347044 4.940280 5.065952 30 C 6.857568 2.344731 3.605647 4.789937 4.649575 31 C 5.537861 1.354906 4.061304 3.675030 3.639856 32 H 8.034104 6.901143 6.642050 4.721643 3.120891 33 H 6.760400 3.395798 4.802978 4.210800 2.135760 34 H 4.205366 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243373 6.199586 3.356156 4.131413 36 H 2.455134 7.140600 10.644111 6.096376 6.852988 37 H 4.420620 8.617409 11.419632 6.632820 7.269948 38 H 6.775506 10.720848 12.782138 8.052004 8.784307 39 H 7.120267 9.737921 9.944888 5.875595 7.462993 40 H 4.914756 7.351041 8.118784 3.696933 5.610893 41 H 6.586725 4.512665 2.588674 2.254839 3.700623 42 H 8.827156 4.507285 2.583996 5.982534 6.027942 43 H 7.275879 2.555011 4.507107 5.755971 5.383189 44 H 4.111744 2.295066 6.112470 3.357627 2.080642 45 H 3.526790 3.830500 6.738973 2.718772 2.043215 46 H 4.207049 4.674921 5.559641 2.566785 5.119153 47 H 3.479370 4.404851 6.604570 3.910220 5.938444 48 H 4.615483 3.536422 4.889422 3.290636 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405708 0.000000 9 N 9.177453 11.272466 7.630926 0.000000 10 C 1.319218 1.359549 5.720200 9.960086 0.000000 11 C 2.202878 1.318052 5.640468 11.335002 2.086254 12 C 2.428617 3.600622 3.343674 10.006075 3.468298 13 C 3.282234 4.354650 2.974710 10.029497 4.250827 14 C 4.603909 5.853079 2.480029 10.054715 5.700595 15 C 5.696960 6.841722 3.169462 10.357595 6.707051 16 C 4.717211 6.410201 1.300509 8.887025 5.976556 17 C 6.056536 8.053279 2.307887 7.753945 7.374216 18 C 5.254233 7.365548 1.381110 6.861773 6.557983 19 C 8.247696 10.398018 6.490366 1.157463 9.113824 20 C 5.635992 7.865974 2.466337 5.387514 6.860056 21 C 6.546168 8.797801 3.730682 4.830941 7.734432 22 C 7.268093 9.521963 4.876203 3.507835 8.350115 23 C 7.187018 9.399096 5.083942 2.596179 8.171460 24 C 6.365380 8.529390 4.251004 3.510837 7.343843 25 C 5.534592 7.720424 2.869713 4.834514 6.643788 26 C 3.992301 4.266896 4.441662 11.393033 4.587083 27 C 4.337140 4.297061 5.230358 11.618143 4.655441 28 C 5.408992 4.840134 6.579275 12.950014 5.483254 29 C 6.104349 5.325972 7.232531 14.005826 6.175492 30 C 5.864733 5.297517 6.688168 13.827662 6.123228 31 C 4.876336 4.788323 5.350248 12.582652 5.378697 32 H 2.098565 2.150842 6.344201 9.674615 1.080385 33 H 3.230979 2.148501 6.123959 12.272615 3.147721 34 H 3.130881 4.877393 2.023060 8.196998 4.237156 35 H 5.105588 6.117024 3.321580 10.946899 6.145490 36 H 6.932613 8.954728 3.349821 7.703171 8.239671 37 H 6.911672 9.119078 4.066199 5.637298 8.128166 38 H 8.099676 10.338031 5.836168 3.483493 9.153903 39 H 6.624457 8.674262 4.894679 3.489131 7.477870 40 H 5.119004 7.192641 2.519460 5.651796 6.197680 41 H 4.123068 4.345944 5.001587 10.847176 4.440231 42 H 7.042395 6.034601 8.308233 15.017959 6.986506 43 H 6.661938 5.989360 7.432218 14.714604 6.902741 44 H 3.259395 3.979988 4.039772 10.911125 4.128402 45 H 2.504569 4.191965 2.723085 9.139588 3.742413 46 H 5.560754 6.838826 2.974287 9.622587 6.552439 47 H 6.609009 7.846264 3.468897 10.533234 7.683286 48 H 6.028148 6.827845 4.174221 11.317471 6.888942 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331500 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822718 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956591 2.519848 1.506411 2.483349 17 C 7.213124 4.763317 4.814475 3.913882 4.678575 18 C 6.663065 4.352662 4.273818 3.671171 4.347920 19 C 10.375035 8.932748 8.948893 8.928046 9.261664 20 C 7.379228 5.329542 5.293730 4.938770 5.480233 21 C 8.365602 6.359012 6.528080 6.144451 6.770242 22 C 9.247339 7.439735 7.599391 7.344419 7.884472 23 C 9.247086 7.634387 7.638519 7.541370 7.924492 24 C 8.364101 6.803405 6.618813 6.603729 6.863852 25 C 7.384405 5.606209 5.361138 5.240572 5.552995 26 C 3.205706 2.504700 1.524034 2.531524 3.010246 27 C 3.563782 3.561936 2.535709 3.626290 3.682866 28 C 4.200013 4.691984 3.806509 4.772756 4.695397 29 C 4.524841 5.047553 4.346577 5.123206 5.149163 30 C 4.242790 4.364588 3.842772 4.415540 4.690383 31 C 3.589836 3.090096 2.554055 3.111795 3.649897 32 H 3.129051 4.453273 5.177141 6.603828 7.549702 33 H 1.081621 2.862440 3.524243 4.819372 5.837332 34 H 4.268245 2.617540 1.931585 2.542247 3.114027 35 H 4.899232 2.769261 2.166084 1.093398 2.161026 36 H 8.139330 5.721715 5.872908 4.949942 5.678924 37 H 8.602087 6.501553 6.806651 6.302922 7.046979 38 H 10.085898 8.298502 8.558906 8.276392 8.866780 39 H 8.617492 7.270663 6.970680 7.085675 7.207283 40 H 6.831015 5.126526 4.649512 4.615094 4.773651 41 H 3.850635 3.808926 2.735909 3.877730 3.826519 42 H 5.347983 6.092032 5.429415 6.175790 6.119884 43 H 4.909744 5.041610 4.687472 5.084966 5.407195 44 H 2.750817 1.091679 2.187204 2.820506 4.242215 45 H 3.314888 1.091709 2.179466 2.760033 4.183188 46 H 5.977174 4.191800 2.764450 2.162653 1.091702 47 H 6.787802 4.714123 3.502572 2.171484 1.092275 48 H 5.787804 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861528 6.237670 5.764881 10.338652 6.787229 27 C 4.890997 7.260245 6.598829 10.626969 7.436419 28 C 6.141500 8.544425 7.948746 11.976808 8.818226 29 C 6.575618 8.973488 8.566964 12.993201 9.585394 30 C 5.852705 8.172982 7.947436 12.766196 9.097029 31 C 4.503403 6.807088 6.584409 11.502311 7.754229 32 H 6.765173 7.987422 7.079944 8.921739 7.171912 33 H 5.695446 7.607658 7.195566 11.282183 8.062643 34 H 2.528598 4.285036 3.268254 7.144375 3.860616 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817167 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772195 4.022550 2.682770 4.600787 2.148847 41 H 4.930737 7.192733 6.354900 9.899637 7.007739 42 H 7.641418 10.040514 9.645605 14.019817 10.659514 43 H 6.483963 8.708276 8.626723 13.635179 9.850060 44 H 3.354163 5.081533 4.947939 9.821576 6.066597 45 H 2.562938 3.917219 3.497392 8.054343 4.422363 46 H 2.755917 4.794818 4.180329 8.563320 5.076347 47 H 2.696833 4.495061 4.398515 9.429376 5.584022 48 H 3.437352 5.711755 5.402551 10.237554 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043968 9.095297 9.064664 7.974350 6.757403 27 C 8.753690 9.675559 9.449547 8.246412 7.150943 28 C 10.135474 11.061963 10.819601 9.598914 8.523084 29 C 10.860852 11.886311 11.773407 10.611642 9.455966 30 C 10.304101 11.426245 11.474094 10.408338 9.168036 31 C 8.939528 10.082255 10.184393 9.166572 7.897619 32 H 7.961476 8.409824 8.122354 7.342243 6.833025 33 H 9.074339 10.042591 10.102575 9.204874 8.143750 34 H 5.179019 6.061209 5.892632 4.777453 3.602355 35 H 6.795755 8.068046 8.396393 7.547402 6.171042 36 H 2.926241 4.245353 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346643 9.153979 8.794089 7.535914 6.541454 42 H 11.940591 12.956669 12.818197 11.637411 10.501601 43 H 11.006185 12.180321 12.314502 11.298485 10.026348 44 H 7.009793 8.170405 8.493580 7.737328 6.503330 45 H 5.354441 6.448454 6.740265 6.029061 4.845179 46 H 6.433726 7.419219 7.289203 6.132027 4.900389 47 H 6.785133 7.937618 8.078448 7.110142 5.798184 48 H 7.830434 8.931642 8.923155 7.811620 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559444 5.489707 6.288499 7.070861 7.125285 33 H 3.023695 3.474751 3.842857 3.850844 3.438848 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061893 36 H 7.288561 8.333958 9.611411 10.006652 9.159543 37 H 8.325737 9.173670 10.536559 11.145113 10.464827 38 H 10.067704 10.692652 12.078849 12.871382 12.364737 39 H 8.216012 8.306843 9.612546 10.720274 10.656637 40 H 5.950261 6.228684 7.581895 8.567275 8.372374 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944690 4.015156 45 H 3.456324 4.470863 5.686729 6.108038 5.410792 46 H 3.350504 3.703019 4.814128 5.530159 5.300866 47 H 4.011210 4.738133 5.668118 6.001978 5.446020 48 H 2.670072 3.182464 3.949124 4.294573 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418140 0.000000 33 H 2.992474 4.162024 0.000000 34 H 4.436631 4.862878 4.853654 0.000000 35 H 2.791645 7.124063 4.752215 3.541859 0.000000 36 H 7.798273 8.806804 8.537935 5.323982 5.198300 37 H 9.082750 8.425503 9.242986 5.706006 6.799965 38 H 11.007765 9.174146 10.884069 7.083642 8.937505 39 H 9.486301 7.381377 9.486319 5.055304 8.092463 40 H 7.157370 6.448731 7.553605 2.814698 5.629192 41 H 3.371398 5.128019 4.042800 3.179068 4.515194 42 H 3.388392 7.834726 4.611978 6.934997 6.025916 43 H 2.133653 7.924404 3.976082 6.558098 4.528854 44 H 2.785124 5.162859 2.717437 3.615219 2.595562 45 H 4.093637 4.587901 3.808330 2.507207 3.089914 46 H 4.294058 7.284418 6.152571 2.665247 3.062199 47 H 4.448210 8.523812 6.768000 3.942095 2.518463 48 H 3.120806 7.771659 5.644188 3.757212 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879632 10.194099 7.491491 5.571817 42 H 11.069003 12.228255 13.945837 11.707585 9.593803 43 H 9.642455 11.080581 13.085178 11.601537 9.275523 44 H 5.970055 7.005035 8.972199 8.267490 6.075620 45 H 4.825242 5.458139 7.269052 6.604341 4.537449 46 H 5.807183 6.869186 8.447695 6.360247 4.012938 47 H 5.387682 6.975031 8.873108 7.526468 5.129221 48 H 6.709979 8.108907 9.924250 8.078618 5.685051 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941258 4.488311 0.000000 45 H 4.550862 7.162900 6.057596 1.779488 0.000000 46 H 3.532096 6.495027 6.137271 4.755935 4.368285 47 H 4.903767 6.924686 6.030562 4.929582 4.843701 48 H 3.521080 5.198989 4.637155 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241635321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000026 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3090 1525. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 -0.000004423 -0.000002127 2 9 -0.000001181 -0.000001891 -0.000000527 3 9 0.000001875 0.000004353 0.000001564 4 8 0.000000750 0.000001310 0.000000447 5 7 -0.000002830 0.000001020 0.000001555 6 7 -0.000003140 0.000002213 0.000001884 7 7 -0.000004070 0.000003246 0.000002778 8 7 0.000000834 -0.000001195 -0.000000805 9 7 0.000001243 0.000001699 0.000000401 10 6 -0.000003825 0.000003113 0.000002766 11 6 -0.000003469 0.000001834 0.000001959 12 6 -0.000001965 -0.000000310 0.000000428 13 6 0.000000046 0.000000006 0.000000005 14 6 0.000000887 -0.000001614 -0.000001077 15 6 0.000002940 -0.000001202 -0.000001446 16 6 0.000000682 -0.000002278 -0.000001218 17 6 0.000000029 -0.000003980 -0.000001958 18 6 0.000000473 -0.000002245 -0.000001374 19 6 0.000000892 0.000001067 -0.000000059 20 6 0.000000601 -0.000001434 -0.000000889 21 6 -0.000000109 -0.000002317 -0.000000973 22 6 0.000000186 -0.000001554 -0.000000821 23 6 0.000001042 0.000000118 -0.000000181 24 6 0.000001671 0.000001017 0.000000234 25 6 0.000001575 0.000000178 -0.000000336 26 6 0.000000153 0.000000613 0.000000292 27 6 0.000001050 0.000002198 0.000000746 28 6 0.000001257 0.000002799 0.000000944 29 6 0.000000530 0.000001860 0.000000768 30 6 -0.000000215 0.000000241 0.000000189 31 6 -0.000000474 -0.000000288 -0.000000083 32 1 -0.000004098 0.000004274 0.000003305 33 1 -0.000003582 0.000001348 0.000001679 34 1 0.000000684 0.000000867 0.000000223 35 1 0.000000282 -0.000002489 -0.000001340 36 1 -0.000000265 -0.000004945 -0.000002342 37 1 -0.000000928 -0.000003503 -0.000001422 38 1 -0.000000589 -0.000002086 -0.000000888 39 1 0.000002349 0.000002291 0.000000356 40 1 0.000002093 0.000000823 -0.000000253 41 1 0.000001511 0.000003022 0.000001037 42 1 0.000000709 0.000002329 0.000000934 43 1 -0.000000735 -0.000000580 -0.000000046 44 1 -0.000002708 -0.000001276 0.000000162 45 1 -0.000002193 -0.000000916 0.000000229 46 1 0.000003455 -0.000000208 -0.000001169 47 1 0.000003525 -0.000002321 -0.000002194 48 1 0.000003142 -0.000000785 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004945 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000118 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 77 DE= -4.50D-11 DEPred=-2.09D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00019 0.00284 0.00356 0.00412 0.00692 Eigenvalues --- 0.00993 0.01123 0.01295 0.01515 0.01639 Eigenvalues --- 0.01662 0.01817 0.01913 0.02087 0.02102 Eigenvalues --- 0.02151 0.02161 0.02191 0.02197 0.02205 Eigenvalues --- 0.02208 0.02220 0.02227 0.02230 0.02236 Eigenvalues --- 0.02258 0.02265 0.02285 0.02311 0.02458 Eigenvalues --- 0.02494 0.02704 0.02915 0.03628 0.04571 Eigenvalues --- 0.04929 0.04987 0.05365 0.05579 0.05592 Eigenvalues --- 0.05681 0.06006 0.06514 0.07065 0.07874 Eigenvalues --- 0.08197 0.08460 0.09054 0.09568 0.12760 Eigenvalues --- 0.15429 0.15507 0.15901 0.15974 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16034 0.16070 0.16154 0.16850 0.17478 Eigenvalues --- 0.18884 0.20343 0.21956 0.22026 0.22303 Eigenvalues --- 0.22792 0.23053 0.23423 0.23757 0.24392 Eigenvalues --- 0.24686 0.24855 0.24950 0.24987 0.25009 Eigenvalues --- 0.25309 0.25943 0.26546 0.27671 0.28382 Eigenvalues --- 0.29022 0.29559 0.29767 0.31047 0.33023 Eigenvalues --- 0.33536 0.33806 0.34461 0.34616 0.34663 Eigenvalues --- 0.34764 0.35023 0.35199 0.35439 0.35492 Eigenvalues --- 0.35534 0.35553 0.35585 0.35662 0.35783 Eigenvalues --- 0.35890 0.36019 0.36359 0.37493 0.38113 Eigenvalues --- 0.39220 0.39801 0.40581 0.42547 0.43147 Eigenvalues --- 0.43209 0.45132 0.45822 0.46182 0.46743 Eigenvalues --- 0.47077 0.47352 0.47559 0.47896 0.48030 Eigenvalues --- 0.48985 0.49587 0.50608 0.51048 0.53426 Eigenvalues --- 0.53797 0.54363 0.54632 0.57697 0.60644 Eigenvalues --- 0.65330 0.72947 1.30756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.08190909D-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: 0.29452 0.70548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 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D97 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00034 D98 -3.13507 -0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00384 -0.00000 0.00000 -0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 0.00000 0.00000 -0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 -0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 -0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D110 0.00226 0.00000 -0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 -0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 0.00000 0.00000 3.13827 D117 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.707050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964131 7.929890 6.648865 2 9 0 -2.037567 10.789948 2.893231 3 9 0 2.327125 9.578267 -0.075651 4 8 0 1.106915 8.410592 4.411567 5 7 0 1.141272 11.148661 5.065998 6 7 0 2.166208 10.869296 5.895515 7 7 0 2.746656 12.497944 4.439407 8 7 0 -0.478321 7.356349 6.487918 9 7 0 3.707285 4.247084 12.059652 10 6 0 3.101885 11.703071 5.483612 11 6 0 1.508040 12.114891 4.202004 12 6 0 -0.087007 10.386184 5.128831 13 6 0 -0.047952 9.169277 4.169090 14 6 0 -1.327998 8.296900 4.356262 15 6 0 -1.292895 7.067530 3.438561 16 6 0 -1.457415 7.850997 5.789334 17 6 0 -2.195863 7.247616 8.025632 18 6 0 -0.874422 7.014059 7.765966 19 6 0 2.936642 4.718729 11.336201 20 6 0 0.109128 6.433437 8.698338 21 6 0 -0.140623 6.390716 10.075607 22 6 0 0.781062 5.827102 10.943558 23 6 0 1.976463 5.303343 10.438320 24 6 0 2.241982 5.350258 9.066014 25 6 0 1.311268 5.912923 8.205225 26 6 0 0.046130 9.669477 2.732558 27 6 0 1.161504 9.374752 1.949898 28 6 0 1.245188 9.874590 0.659128 29 6 0 0.256633 10.669361 0.100958 30 6 0 -0.860707 10.970372 0.873278 31 6 0 -0.943756 10.468665 2.161026 32 1 0 4.072734 11.744221 5.955831 33 1 0 0.845922 12.498894 3.437776 34 1 0 1.017188 8.018944 5.297466 35 1 0 -2.197841 8.911707 4.109473 36 1 0 -2.752777 7.038159 8.926545 37 1 0 -1.053554 6.817861 10.477045 38 1 0 0.587983 5.796986 12.009898 39 1 0 3.171705 4.944718 8.683190 40 1 0 1.506390 5.947874 7.139676 41 1 0 1.959972 8.766579 2.354903 42 1 0 0.366796 11.039888 -0.911002 43 1 0 -1.666938 11.587399 0.494317 44 1 0 -0.928728 11.038046 4.887283 45 1 0 -0.183390 10.043589 6.160901 46 1 0 -0.398683 6.477205 3.647636 47 1 0 -2.175103 6.444819 3.602901 48 1 0 -1.273764 7.373839 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810742 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670117 4.225452 4.794529 0.000000 5 N 5.451632 3.867119 5.505356 2.815400 0.000000 6 N 5.960539 5.166404 6.111258 3.060952 1.347826 7 N 7.639497 5.310057 5.393169 4.404086 2.188708 8 N 2.556190 5.209859 7.475820 2.817026 4.361945 9 N 9.345987 12.642614 13.326363 9.087901 10.155165 10 C 7.238180 5.827335 6.001703 3.996198 2.079849 11 C 6.595580 4.004958 5.040208 3.731842 1.347073 12 C 4.076976 2.994264 5.793738 2.417205 1.447062 13 C 4.023613 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976447 5.885888 2.438192 3.838431 15 C 3.720583 3.835143 5.635427 2.917129 5.022882 16 C 1.736436 4.166704 7.190567 2.964317 4.260396 17 C 1.717912 6.238166 9.566616 5.032129 5.925711 18 C 2.540383 6.273260 8.849634 4.138598 5.333646 19 C 8.191569 11.527628 12.418413 8.057811 9.158756 20 C 3.985553 7.568801 9.580833 4.825052 6.040906 21 C 4.699342 8.633549 10.922376 6.141465 7.026910 22 C 6.073926 9.868246 11.742424 7.031893 7.936904 23 C 6.757824 10.155966 11.355242 6.836144 7.982927 24 C 6.292911 9.274051 10.072406 5.684884 7.129738 25 C 4.976891 7.950934 9.112608 4.546642 6.107094 26 C 5.236916 2.371300 3.619019 2.351410 2.971913 27 C 6.417849 3.623081 2.345834 2.644315 3.585700 28 C 7.574772 4.074994 1.341006 4.030286 4.588525 29 C 7.794428 3.615893 2.347043 4.940280 5.065959 30 C 6.857575 2.344731 3.605647 4.789937 4.649582 31 C 5.537869 1.354906 4.061305 3.675030 3.639863 32 H 8.034108 6.901154 6.642084 4.721643 3.120891 33 H 6.760429 3.395812 4.802936 4.210772 2.135760 34 H 4.205366 4.773923 5.746113 0.972757 3.140716 35 H 2.828370 2.243373 6.199587 3.356156 4.131414 36 H 2.455134 7.140611 10.644111 6.096377 6.853004 37 H 4.420620 8.617424 11.419642 6.632831 7.269973 38 H 6.775505 10.720858 12.782144 8.052010 8.784321 39 H 7.120268 9.737909 9.944867 5.875577 7.462951 40 H 4.914758 7.351028 8.118763 3.696910 5.610850 41 H 6.586725 4.512665 2.588674 2.254840 3.700625 42 H 8.827160 4.507285 2.583996 5.982534 6.027949 43 H 7.275888 2.555011 4.507107 5.755971 5.383197 44 H 4.111772 2.295064 6.112466 3.357627 2.080643 45 H 3.526805 3.830495 6.738975 2.718774 2.043214 46 H 4.207040 4.674915 5.559630 2.566788 5.119151 47 H 3.479353 4.404849 6.604566 3.910223 5.938444 48 H 4.615473 3.536414 4.889420 3.290643 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436809 6.405691 0.000000 9 N 9.177429 11.272428 7.630927 0.000000 10 C 1.319218 1.359549 5.720183 9.960048 0.000000 11 C 2.202878 1.318052 5.640457 11.334977 2.086254 12 C 2.428616 3.600623 3.343673 10.006073 3.468298 13 C 3.282241 4.354645 2.974708 10.029494 4.250829 14 C 4.603910 5.853075 2.480030 10.054716 5.700594 15 C 5.696967 6.841715 3.169468 10.357603 6.707053 16 C 4.717207 6.410198 1.300509 8.887025 5.976550 17 C 6.056536 8.053288 2.307886 7.753945 7.374217 18 C 5.254224 7.365542 1.381110 6.861773 6.557971 19 C 8.247673 10.397983 6.490366 1.157463 9.113788 20 C 5.635977 7.865958 2.466337 5.387514 6.860036 21 C 6.546168 8.797805 3.730683 4.830941 7.734429 22 C 7.268088 9.521958 4.876204 3.507835 8.350105 23 C 7.186996 9.399066 5.083942 2.596179 8.171427 24 C 6.365343 8.529338 4.251003 3.510837 7.343791 25 C 5.534557 7.720378 2.869712 4.834514 6.643741 26 C 3.992317 4.266897 4.441660 11.393029 4.587095 27 C 4.337163 4.297057 5.230355 11.618138 4.655457 28 C 5.409017 4.840135 6.579272 12.950008 5.483275 29 C 6.104370 5.325981 7.232528 14.005821 6.175514 30 C 5.864750 5.297531 6.688166 13.827658 6.123247 31 C 4.876350 4.788334 5.350247 12.582649 5.378712 32 H 2.098565 2.150842 6.344181 9.674568 1.080385 33 H 3.230979 2.148501 6.123950 12.272592 3.147721 34 H 3.130881 4.877373 2.023055 8.196994 4.237145 35 H 5.105587 6.117026 3.321580 10.946898 6.145491 36 H 6.932616 8.954743 3.349821 7.703172 8.239675 37 H 6.911687 9.119102 4.066202 5.637298 8.128181 38 H 8.099679 10.338039 5.836170 3.483492 9.153904 39 H 6.624408 8.674191 4.894678 3.489131 7.477801 40 H 5.118954 7.192575 2.519458 5.651795 6.197616 41 H 4.123092 4.345932 5.001583 10.847170 4.440244 42 H 7.042418 6.034612 8.308231 15.017953 6.986530 43 H 6.661953 5.989378 7.432217 14.714601 6.902761 44 H 3.259392 3.979994 4.039777 10.911126 4.128402 45 H 2.504562 4.191965 2.723084 9.139589 3.742409 46 H 5.560763 6.838813 2.974296 9.622599 6.552438 47 H 6.609012 7.846259 3.468902 10.533241 7.683285 48 H 6.028161 6.827841 4.174227 11.317481 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822708 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956595 2.519849 1.506411 2.483348 17 C 7.213140 4.763333 4.814480 3.913881 4.678568 18 C 6.663065 4.352670 4.273820 3.671171 4.347921 19 C 10.375012 8.932746 8.948891 8.928047 9.261672 20 C 7.379220 5.329546 5.293730 4.938770 5.480237 21 C 8.365612 6.359028 6.528088 6.144453 6.770243 22 C 9.247342 7.439747 7.599396 7.344420 7.884475 23 C 9.247067 7.634387 7.638517 7.541371 7.924499 24 C 8.364061 6.803393 6.618804 6.603728 6.863863 25 C 7.384369 5.606197 5.361129 5.240571 5.553005 26 C 3.205699 2.504700 1.524033 2.531523 3.010242 27 C 3.563767 3.561937 2.535709 3.626289 3.682862 28 C 4.200001 4.691984 3.806509 4.772755 4.695392 29 C 4.524838 5.047552 4.346576 5.123205 5.149157 30 C 4.242795 4.364587 3.842772 4.415540 4.690377 31 C 3.589840 3.090095 2.554055 3.111794 3.649892 32 H 3.129051 4.453273 5.177145 6.603828 7.549706 33 H 1.081621 2.862441 3.524228 4.819367 5.837316 34 H 4.268226 2.617539 1.931585 2.542247 3.114033 35 H 4.899235 2.769259 2.166084 1.093398 2.161027 36 H 8.139352 5.721734 5.872914 4.949941 5.678916 37 H 8.602117 6.501580 6.806665 6.302925 7.046976 38 H 10.085912 8.298520 8.558915 8.276394 8.866781 39 H 8.617435 7.270642 6.970666 7.085673 7.207296 40 H 6.830960 5.126501 4.649494 4.615092 4.773665 41 H 3.850613 3.808927 2.735909 3.877729 3.826517 42 H 5.347981 6.092031 5.429414 6.175789 6.119878 43 H 4.909753 5.041609 4.687472 5.084966 5.407189 44 H 2.750825 1.091679 2.187205 2.820510 4.242217 45 H 3.314890 1.091709 2.179466 2.760031 4.183188 46 H 5.977158 4.191801 2.764449 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787795 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502290 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399727 26 C 3.861527 6.237674 5.764882 10.338648 6.787228 27 C 4.890995 7.260246 6.598827 10.626964 7.436416 28 C 6.141498 8.544425 7.948744 11.976803 8.818223 29 C 6.575618 8.973490 8.566964 12.993196 9.585392 30 C 5.852706 8.172988 7.947437 12.766192 9.097028 31 C 4.503404 6.807094 6.584411 11.502308 7.754229 32 H 6.765165 7.987418 7.079928 8.921694 7.171886 33 H 5.695449 7.607680 7.195571 11.282163 8.062639 34 H 2.528596 4.285035 3.268252 7.144371 3.860613 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738427 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682771 4.600787 2.148847 41 H 4.930734 7.192731 6.354898 9.899631 7.007735 42 H 7.641418 10.040517 9.645605 14.019812 10.659512 43 H 6.483965 8.708283 8.626726 13.635176 9.850061 44 H 3.354174 5.081557 4.947953 9.821578 6.066606 45 H 2.562940 3.917236 3.497401 8.054345 4.422369 46 H 2.755918 4.794814 4.180333 8.563332 5.076354 47 H 2.696831 4.495049 4.398513 9.429382 5.584023 48 H 3.437351 5.711748 5.402552 10.237564 6.526033 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095301 9.064661 7.974340 6.757393 27 C 8.753694 9.675562 9.449542 8.246400 7.150931 28 C 10.135479 11.061966 10.819596 9.598902 8.523072 29 C 10.860858 11.886315 11.773403 10.611630 9.455956 30 C 10.304108 11.426250 11.474092 10.408328 9.168027 31 C 8.939535 10.082261 10.184391 9.166563 7.897611 32 H 7.961466 8.409806 8.122314 7.342184 6.832972 33 H 9.074355 10.042599 10.102559 9.204839 8.143718 34 H 5.179023 6.061211 5.892629 4.777443 3.602342 35 H 6.795756 8.068046 8.396392 7.547400 6.171040 36 H 2.926239 4.245352 5.259349 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153980 8.794084 7.535900 6.541440 42 H 11.940597 12.956672 12.818193 11.637399 10.501590 43 H 11.006192 12.180327 12.314501 11.298477 10.026340 44 H 7.009814 8.170422 8.493584 7.737321 6.503323 45 H 5.354459 6.448469 6.740268 6.029052 4.845169 46 H 6.433730 7.419225 7.289214 6.132042 4.900404 47 H 6.785128 7.937615 8.078454 7.110155 5.798196 48 H 7.830435 8.931646 8.923163 7.811631 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559460 5.489731 6.288529 7.070890 7.125309 33 H 3.023674 3.474714 3.842820 3.850819 3.438839 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018165 4.061895 36 H 7.288566 8.333959 9.611412 10.006656 9.159549 37 H 8.325749 9.173681 10.536570 11.145126 10.464841 38 H 10.067713 10.692659 12.078856 12.871390 12.364746 39 H 8.215996 8.306825 9.612527 10.720256 10.656622 40 H 5.950242 6.228663 7.581875 8.567256 8.372358 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894572 4.944685 4.015152 45 H 3.456324 4.470864 5.686730 6.108037 5.410789 46 H 3.350497 3.703010 4.814117 5.530148 5.300857 47 H 4.011208 4.738129 5.668114 6.001974 5.446017 48 H 2.670069 3.182463 3.949121 4.294566 3.925147 31 32 33 34 35 31 C 0.000000 32 H 6.418158 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436630 4.862869 4.853631 0.000000 35 H 2.791647 7.124064 4.752219 3.541859 0.000000 36 H 7.798280 8.806802 8.537965 5.323982 5.198300 37 H 9.082764 8.425511 9.243022 5.706015 6.799968 38 H 11.007774 9.174139 10.884089 7.083647 8.937506 39 H 9.486287 7.381300 9.486265 5.055288 8.092460 40 H 7.157355 6.448663 7.553552 2.814674 5.629189 41 H 3.371398 5.128040 4.042759 3.179069 4.515195 42 H 3.388392 7.834759 4.611955 6.934997 6.025918 43 H 2.133653 7.924428 3.976084 6.558098 4.528856 44 H 2.785120 5.162858 2.717450 3.615220 2.595564 45 H 4.093634 4.587896 3.808335 2.507208 3.089907 46 H 4.294050 7.284421 6.152546 2.665256 3.062199 47 H 4.448208 8.523813 6.767989 3.942098 2.518465 48 H 3.120799 7.771671 5.644169 3.757220 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879642 10.194105 7.491471 5.571794 42 H 11.069006 12.228267 13.945845 11.707567 9.593784 43 H 9.642464 11.080595 13.085188 11.601522 9.275508 44 H 5.970083 7.005069 8.972222 8.267473 6.075601 45 H 4.825261 5.458169 7.269073 6.604324 4.537427 46 H 5.807177 6.869187 8.447699 6.360266 4.012958 47 H 5.387666 6.975019 8.873101 7.526486 5.129242 48 H 6.709971 8.108905 9.924252 8.078632 5.685065 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941253 4.488306 0.000000 45 H 4.550865 7.162899 6.057593 1.779488 0.000000 46 H 3.532088 6.495015 6.137261 4.755937 4.368288 47 H 4.903765 6.924682 6.030559 4.929586 4.843699 48 H 3.521083 5.198983 4.637146 4.447560 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243073259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3495 3326. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 855. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 -0.000004372 -0.000002147 2 9 -0.000001213 -0.000001892 -0.000000580 3 9 0.000001952 0.000004367 0.000001538 4 8 0.000000742 0.000001265 0.000000418 5 7 -0.000002929 0.000001115 0.000001321 6 7 -0.000002958 0.000001845 0.000001907 7 7 -0.000004238 0.000003155 0.000002788 8 7 0.000000844 -0.000001395 -0.000000936 9 7 0.000001294 0.000001605 0.000000461 10 6 -0.000003771 0.000003425 0.000002781 11 6 -0.000003548 0.000001938 0.000002010 12 6 -0.000001967 -0.000000374 0.000000415 13 6 -0.000000067 -0.000000042 0.000000090 14 6 0.000000955 -0.000001495 -0.000001001 15 6 0.000002812 -0.000001196 -0.000001456 16 6 0.000000414 -0.000002220 -0.000001318 17 6 -0.000000024 -0.000003875 -0.000001889 18 6 0.000000435 -0.000002287 -0.000001213 19 6 0.000000988 0.000001048 -0.000000001 20 6 0.000000554 -0.000001403 -0.000000882 21 6 -0.000000166 -0.000002224 -0.000000951 22 6 0.000000017 -0.000001425 -0.000000700 23 6 0.000001035 0.000000099 -0.000000123 24 6 0.000001652 0.000000956 -0.000000051 25 6 0.000001652 0.000000113 -0.000000418 26 6 0.000000260 0.000000691 0.000000180 27 6 0.000001023 0.000002234 0.000000813 28 6 0.000001219 0.000002792 0.000000980 29 6 0.000000531 0.000001849 0.000000703 30 6 -0.000000261 0.000000233 0.000000217 31 6 -0.000000387 -0.000000336 -0.000000077 32 1 -0.000004108 0.000004237 0.000003333 33 1 -0.000003514 0.000001340 0.000001766 34 1 0.000000699 0.000000886 0.000000167 35 1 0.000000354 -0.000002563 -0.000001335 36 1 -0.000000237 -0.000004904 -0.000002304 37 1 -0.000000865 -0.000003439 -0.000001417 38 1 -0.000000563 -0.000002040 -0.000000832 39 1 0.000002382 0.000002201 0.000000345 40 1 0.000002079 0.000000781 -0.000000257 41 1 0.000001498 0.000003055 0.000001037 42 1 0.000000714 0.000002332 0.000000920 43 1 -0.000000768 -0.000000590 -0.000000044 44 1 -0.000002656 -0.000001314 0.000000186 45 1 -0.000002248 -0.000000841 0.000000275 46 1 0.000003525 -0.000000232 -0.000001148 47 1 0.000003588 -0.000002282 -0.000002213 48 1 0.000003153 -0.000000822 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000040 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 78 DE= 5.91D-12 DEPred=-4.71D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00060 0.00289 0.00300 0.00392 0.00691 Eigenvalues --- 0.00926 0.01011 0.01297 0.01452 0.01646 Eigenvalues --- 0.01660 0.01821 0.01913 0.02097 0.02102 Eigenvalues --- 0.02152 0.02162 0.02190 0.02196 0.02200 Eigenvalues --- 0.02209 0.02220 0.02228 0.02229 0.02237 Eigenvalues --- 0.02259 0.02264 0.02280 0.02292 0.02453 Eigenvalues --- 0.02486 0.02696 0.02877 0.03587 0.04603 Eigenvalues --- 0.04964 0.04974 0.05225 0.05545 0.05576 Eigenvalues --- 0.05676 0.05981 0.06506 0.07012 0.07213 Eigenvalues --- 0.07943 0.08228 0.08661 0.09517 0.12698 Eigenvalues --- 0.14740 0.15397 0.15878 0.15930 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16011 0.16028 0.16071 0.16693 0.17596 Eigenvalues --- 0.18894 0.19720 0.21961 0.22050 0.22111 Eigenvalues --- 0.22792 0.22959 0.23437 0.23706 0.24001 Eigenvalues --- 0.24618 0.24635 0.24923 0.24961 0.24999 Eigenvalues --- 0.25161 0.25887 0.26045 0.27275 0.28092 Eigenvalues --- 0.28872 0.29420 0.29743 0.30887 0.32166 Eigenvalues --- 0.33079 0.33459 0.34413 0.34561 0.34626 Eigenvalues --- 0.34715 0.34830 0.35019 0.35398 0.35483 Eigenvalues --- 0.35491 0.35533 0.35556 0.35587 0.35760 Eigenvalues --- 0.35773 0.35904 0.36092 0.36646 0.37296 Eigenvalues --- 0.39076 0.39569 0.40500 0.42530 0.43132 Eigenvalues --- 0.43418 0.44221 0.45795 0.45970 0.46377 Eigenvalues --- 0.46699 0.46978 0.47564 0.47592 0.47783 Eigenvalues --- 0.48162 0.48929 0.50188 0.50961 0.52906 Eigenvalues --- 0.53643 0.53833 0.54682 0.56853 0.59944 Eigenvalues --- 0.65246 0.67831 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.95970332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79478 0.20522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 -0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 -0.00000 2.04532 R47 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 -0.00000 2.62905 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 0.00000 -0.00000 1.92847 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 0.00000 2.13175 A41 2.16388 -0.00000 -0.00000 0.00000 -0.00000 2.16388 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 -0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 -0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 -0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 -0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 -0.00000 0.00000 -0.00000 2.08770 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.841881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964132 7.929885 6.648862 2 9 0 -2.037565 10.789950 2.893235 3 9 0 2.327126 9.578271 -0.075651 4 8 0 1.106915 8.410586 4.411564 5 7 0 1.141273 11.148656 5.065998 6 7 0 2.166218 10.869285 5.895502 7 7 0 2.746647 12.497954 4.439409 8 7 0 -0.478321 7.356345 6.487916 9 7 0 3.707284 4.247092 12.059657 10 6 0 3.101888 11.703068 5.483600 11 6 0 1.508029 12.114899 4.202013 12 6 0 -0.087004 10.386178 5.128833 13 6 0 -0.047950 9.169273 4.169090 14 6 0 -1.327997 8.296897 4.356260 15 6 0 -1.292895 7.067528 3.438558 16 6 0 -1.457416 7.850993 5.789331 17 6 0 -2.195864 7.247614 8.025630 18 6 0 -0.874423 7.014057 7.765965 19 6 0 2.936641 4.718735 11.336204 20 6 0 0.109126 6.433437 8.698338 21 6 0 -0.140622 6.390724 10.075607 22 6 0 0.781063 5.827111 10.943560 23 6 0 1.976462 5.303346 10.438322 24 6 0 2.241978 5.350253 9.066016 25 6 0 1.311264 5.912916 8.205225 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161505 9.374753 1.949897 28 6 0 1.245189 9.874594 0.659129 29 6 0 0.256635 10.669366 0.100961 30 6 0 -0.860704 10.970377 0.873281 31 6 0 -0.943754 10.468667 2.161029 32 1 0 4.072741 11.744216 5.955811 33 1 0 0.845903 12.498910 3.437796 34 1 0 1.017189 8.018937 5.297463 35 1 0 -2.197840 8.911704 4.109471 36 1 0 -2.752778 7.038158 8.926544 37 1 0 -1.053551 6.817874 10.477045 38 1 0 0.587986 5.797002 12.009900 39 1 0 3.171700 4.944709 8.683192 40 1 0 1.506385 5.947861 7.139676 41 1 0 1.959973 8.766577 2.354901 42 1 0 0.366798 11.039896 -0.910998 43 1 0 -1.666935 11.587405 0.494322 44 1 0 -0.928727 11.038038 4.887289 45 1 0 -0.183383 10.043580 6.160903 46 1 0 -0.398683 6.477201 3.647634 47 1 0 -2.175103 6.444818 3.602896 48 1 0 -1.273762 7.373837 2.390217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810741 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670118 4.225452 4.794528 0.000000 5 N 5.451633 3.867115 5.505353 2.815404 0.000000 6 N 5.960546 5.166400 6.111241 3.060947 1.347826 7 N 7.639498 5.310048 5.393173 4.404098 2.188708 8 N 2.556190 5.209858 7.475822 2.817027 4.361945 9 N 9.345987 12.642609 13.326365 9.087900 10.155160 10 C 7.238186 5.827328 6.001691 3.996201 2.079849 11 C 6.595577 4.004950 5.040220 3.731855 1.347073 12 C 4.076975 2.994265 5.793738 2.417205 1.447061 13 C 4.023614 2.865827 4.881198 1.402895 2.477228 14 C 2.840362 2.976448 5.885888 2.438192 3.838432 15 C 3.720583 3.835145 5.635429 2.917127 5.022883 16 C 1.736436 4.166703 7.190568 2.964318 4.260397 17 C 1.717912 6.238164 9.566617 5.032130 5.925710 18 C 2.540383 6.273258 8.849636 4.138599 5.333645 19 C 8.191569 11.527624 12.418416 8.057810 9.158751 20 C 3.985553 7.568799 9.580835 4.825053 6.040903 21 C 4.699342 8.633543 10.922376 6.141464 7.026903 22 C 6.073926 9.868240 11.742424 7.031892 7.936897 23 C 6.757824 10.155962 11.355245 6.836144 7.982923 24 C 6.292911 9.274051 10.072411 5.684886 7.129739 25 C 4.976891 7.950934 9.112613 4.546645 6.107095 26 C 5.236917 2.371300 3.619019 2.351410 2.971910 27 C 6.417849 3.623081 2.345834 2.644315 3.585698 28 C 7.574772 4.074994 1.341006 4.030286 4.588522 29 C 7.794428 3.615893 2.347044 4.940280 5.065955 30 C 6.857574 2.344731 3.605647 4.789937 4.649578 31 C 5.537868 1.354906 4.061304 3.675030 3.639859 32 H 8.034116 6.901147 6.642064 4.721643 3.120891 33 H 6.760422 3.395803 4.802964 4.210790 2.135760 34 H 4.205369 4.773923 5.746113 0.972757 3.140719 35 H 2.828371 2.243374 6.199586 3.356156 4.131413 36 H 2.455134 7.140609 10.644112 6.096379 6.853002 37 H 4.420620 8.617416 11.419639 6.632828 7.269963 38 H 6.775505 10.720851 12.782142 8.052008 8.784310 39 H 7.120268 9.737910 9.944875 5.875581 7.462954 40 H 4.914757 7.351031 8.118770 3.696915 5.610857 41 H 6.586726 4.512665 2.588674 2.254839 3.700624 42 H 8.827159 4.507285 2.583996 5.982534 6.027945 43 H 7.275887 2.555011 4.507107 5.755971 5.383192 44 H 4.111767 2.295065 6.112469 3.357627 2.080642 45 H 3.526808 3.830497 6.738974 2.718773 2.043214 46 H 4.207040 4.674918 5.559634 2.566786 5.119152 47 H 3.479353 4.404851 6.604568 3.910221 5.938444 48 H 4.615473 3.536418 4.889421 3.290640 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405696 0.000000 9 N 9.177425 11.272432 7.630926 0.000000 10 C 1.319218 1.359549 5.720188 9.960051 0.000000 11 C 2.202878 1.318052 5.640459 11.334976 2.086254 12 C 2.428617 3.600622 3.343669 10.006063 3.468298 13 C 3.282237 4.354649 2.974707 10.029491 4.250828 14 C 4.603909 5.853078 2.480030 10.054716 5.700594 15 C 5.696963 6.841720 3.169469 10.357606 6.707052 16 C 4.717211 6.410201 1.300509 8.887025 5.976554 17 C 6.056542 8.053289 2.307886 7.753945 7.374223 18 C 5.254228 7.365545 1.381110 6.861773 6.557977 19 C 8.247670 10.397987 6.490366 1.157463 9.113791 20 C 5.635979 7.865962 2.466337 5.387514 6.860042 21 C 6.546167 8.797802 3.730683 4.830940 7.734430 22 C 7.268085 9.521956 4.876204 3.507834 8.350105 23 C 7.186995 9.399070 5.083942 2.596179 8.171431 24 C 6.365344 8.529349 4.251004 3.510837 7.343800 25 C 5.534560 7.720389 2.869713 4.834514 6.643751 26 C 3.992307 4.266897 4.441660 11.393027 4.587088 27 C 4.337150 4.297061 5.230356 11.618138 4.655448 28 C 5.409002 4.840136 6.579273 12.950009 5.483263 29 C 6.104357 5.325977 7.232529 14.005820 6.175501 30 C 5.864740 5.297523 6.688166 13.827656 6.123236 31 C 4.876341 4.788327 5.350246 12.582646 5.378703 32 H 2.098565 2.150842 6.344188 9.674573 1.080385 33 H 3.230979 2.148501 6.123951 12.272591 3.147721 34 H 3.130878 4.877384 2.023057 8.196993 4.237150 35 H 5.105588 6.117025 3.321580 10.946897 6.145490 36 H 6.932623 8.954743 3.349821 7.703171 8.239682 37 H 6.911684 9.119093 4.066201 5.637298 8.128178 38 H 8.099675 10.338032 5.836169 3.483492 9.153901 39 H 6.624410 8.674207 4.894679 3.489131 7.477812 40 H 5.118960 7.192593 2.519459 5.651795 6.197630 41 H 4.123078 4.345941 5.001585 10.847172 4.440237 42 H 7.042404 6.034606 8.308232 15.017953 6.986515 43 H 6.661944 5.989367 7.432217 14.714598 6.902749 44 H 3.259394 3.979990 4.039770 10.911114 4.128402 45 H 2.504566 4.191965 2.723079 9.139577 3.742412 46 H 5.560757 6.838821 2.974296 9.622602 6.552439 47 H 6.609010 7.846263 3.468903 10.533246 7.683286 48 H 6.028154 6.827844 4.174227 11.317483 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430869 2.956594 2.519849 1.506411 2.483348 17 C 7.213136 4.763329 4.814479 3.913881 4.678569 18 C 6.663064 4.352665 4.273818 3.671171 4.347922 19 C 10.375011 8.932737 8.948888 8.928046 9.261675 20 C 7.379219 5.329539 5.293728 4.938770 5.480239 21 C 8.365605 6.359017 6.528084 6.144453 6.770245 22 C 9.247335 7.439736 7.599392 7.344420 7.884478 23 C 9.247066 7.634378 7.638515 7.541371 7.924501 24 C 8.364068 6.803389 6.618804 6.603729 6.863865 25 C 7.384376 5.606193 5.361129 5.240572 5.553007 26 C 3.205704 2.504700 1.524033 2.531523 3.010244 27 C 3.563778 3.561936 2.535709 3.626290 3.682863 28 C 4.200010 4.691984 3.806509 4.772755 4.695394 29 C 4.524841 5.047553 4.346576 5.123206 5.149159 30 C 4.242793 4.364588 3.842772 4.415540 4.690380 31 C 3.589838 3.090096 2.554055 3.111795 3.649895 32 H 3.129051 4.453273 5.177142 6.603828 7.549704 33 H 1.081621 2.862440 3.524238 4.819371 5.837326 34 H 4.268236 2.617538 1.931585 2.542248 3.114032 35 H 4.899233 2.769260 2.166084 1.093398 2.161026 36 H 8.139347 5.721730 5.872913 4.949941 5.678917 37 H 8.602104 6.501567 6.806659 6.302923 7.046979 38 H 10.085901 8.298507 8.558910 8.276393 8.866784 39 H 8.617447 7.270639 6.970667 7.085674 7.207298 40 H 6.830975 5.126502 4.649498 4.615094 4.773666 41 H 3.850628 3.808926 2.735909 3.877729 3.826517 42 H 5.347983 6.092032 5.429414 6.175790 6.119880 43 H 4.909748 5.041609 4.687472 5.084966 5.407192 44 H 2.750820 1.091679 2.187204 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760032 4.183188 46 H 5.977167 4.191800 2.764449 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171484 1.092275 48 H 5.787801 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237674 5.764881 10.338647 6.787227 27 C 4.890996 7.260247 6.598828 10.626964 7.436417 28 C 6.141499 8.544426 7.948745 11.976804 8.818224 29 C 6.575618 8.973490 8.566964 12.993196 9.585393 30 C 5.852706 8.172986 7.947436 12.766190 9.097027 31 C 4.503404 6.807093 6.584410 11.502305 7.754228 32 H 6.765171 7.987427 7.079936 8.921701 7.171895 33 H 5.695448 7.607673 7.195567 11.282161 8.062636 34 H 2.528598 4.285038 3.268254 7.144370 3.860614 35 H 2.120205 4.255057 4.326945 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772195 4.022551 2.682771 4.600787 2.148847 41 H 4.930735 7.192733 6.354899 9.899632 7.007737 42 H 7.641418 10.040516 9.645605 14.019812 10.659512 43 H 6.483965 8.708281 8.626725 13.635173 9.850059 44 H 3.354169 5.081549 4.947944 9.821567 6.066596 45 H 2.562940 3.917233 3.497395 8.054333 4.422360 46 H 2.755918 4.794814 4.180333 8.563335 5.076356 47 H 2.696832 4.495051 4.398516 9.429387 5.584027 48 H 3.437351 5.711750 5.402553 10.237566 6.526034 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095298 9.064660 7.974341 6.757395 27 C 8.753692 9.675560 9.449543 8.246403 7.150935 28 C 10.135477 11.061964 10.819597 9.598906 8.523076 29 C 10.860855 11.886312 11.773403 10.611633 9.455959 30 C 10.304103 11.426246 11.474090 10.408330 9.168029 31 C 8.939530 10.082256 10.184389 9.166564 7.897612 32 H 7.961472 8.409811 8.122321 7.342195 6.832984 33 H 9.074344 10.042589 10.102557 9.204845 8.143725 34 H 5.179022 6.061210 5.892628 4.777444 3.602344 35 H 6.795755 8.068045 8.396392 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794085 7.535905 6.541445 42 H 11.940594 12.956670 12.818194 11.637403 10.501593 43 H 11.006187 12.180322 12.314498 11.298478 10.026341 44 H 7.009800 8.170408 8.493573 7.737314 6.503317 45 H 5.354447 6.448455 6.740257 6.029044 4.845163 46 H 6.433732 7.419228 7.289217 6.132044 4.900405 47 H 6.785133 7.937621 8.078458 7.110159 5.798198 48 H 7.830437 8.931648 8.923165 7.811633 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489717 6.288511 7.070872 7.125294 33 H 3.023688 3.474739 3.842845 3.850836 3.438846 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061894 36 H 7.288565 8.333960 9.611413 10.006655 9.159548 37 H 8.325744 9.173677 10.536566 11.145120 10.464834 38 H 10.067708 10.692656 12.078853 12.871386 12.364740 39 H 8.216000 8.306830 9.612533 10.720261 10.656625 40 H 5.950247 6.228670 7.581882 8.567263 8.372363 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350499 3.703013 4.814121 5.530152 5.300861 47 H 4.011209 4.738131 5.668115 6.001976 5.446019 48 H 2.670071 3.182464 3.949123 4.294569 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862872 4.853644 0.000000 35 H 2.791647 7.124063 4.752217 3.541859 0.000000 36 H 7.798279 8.806812 8.537955 5.323984 5.198300 37 H 9.082757 8.425513 9.243004 5.706013 6.799965 38 H 11.007768 9.174141 10.884074 7.083645 8.937504 39 H 9.486289 7.381313 9.486278 5.055290 8.092462 40 H 7.157359 6.448678 7.553568 2.814678 5.629191 41 H 3.371398 5.128028 4.042786 3.179069 4.515194 42 H 3.388392 7.834739 4.611971 6.934997 6.025917 43 H 2.133653 7.924413 3.976083 6.558098 4.528855 44 H 2.785122 5.162858 2.717441 3.615218 2.595563 45 H 4.093636 4.587900 3.808331 2.507206 3.089911 46 H 4.294054 7.284419 6.152561 2.665254 3.062199 47 H 4.448209 8.523813 6.767996 3.942098 2.518464 48 H 3.120802 7.771665 5.644181 3.757218 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288178 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879639 10.194103 7.491477 5.571801 42 H 11.069006 12.228262 13.945841 11.707573 9.593791 43 H 9.642461 11.080588 13.085182 11.601525 9.275513 44 H 5.970074 7.005051 8.972205 8.267469 6.075600 45 H 4.825258 5.458155 7.269058 6.604318 4.537424 46 H 5.807178 6.869189 8.447703 6.360268 4.012959 47 H 5.387669 6.975025 8.873108 7.526489 5.129242 48 H 6.709972 8.108907 9.924254 8.078634 5.685066 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488308 0.000000 45 H 4.550864 7.162899 6.057595 1.779488 0.000000 46 H 3.532090 6.495019 6.137265 4.755936 4.368286 47 H 4.903765 6.924684 6.030562 4.929584 4.843700 48 H 3.521082 5.198986 4.637150 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243154113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000010 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000004312 -0.000002093 2 9 -0.000001209 -0.000001905 -0.000000556 3 9 0.000001936 0.000004366 0.000001544 4 8 0.000000762 0.000001272 0.000000445 5 7 -0.000002901 0.000001090 0.000001463 6 7 -0.000003087 0.000002155 0.000001946 7 7 -0.000004054 0.000003196 0.000002767 8 7 0.000000783 -0.000001383 -0.000000872 9 7 0.000001226 0.000001626 0.000000382 10 6 -0.000003817 0.000003243 0.000002802 11 6 -0.000003531 0.000001753 0.000001937 12 6 -0.000001963 -0.000000371 0.000000436 13 6 -0.000000007 0.000000041 0.000000031 14 6 0.000000926 -0.000001611 -0.000001061 15 6 0.000002901 -0.000001199 -0.000001466 16 6 0.000000606 -0.000002257 -0.000001225 17 6 0.000000033 -0.000003936 -0.000001906 18 6 0.000000482 -0.000002235 -0.000001319 19 6 0.000001261 0.000000906 0.000000284 20 6 0.000000594 -0.000001421 -0.000000880 21 6 -0.000000144 -0.000002236 -0.000001068 22 6 -0.000000120 -0.000001386 -0.000000709 23 6 0.000000921 0.000000162 -0.000000246 24 6 0.000001667 0.000001005 -0.000000164 25 6 0.000001512 0.000000195 -0.000000385 26 6 0.000000215 0.000000642 0.000000243 27 6 0.000001043 0.000002236 0.000000784 28 6 0.000001196 0.000002801 0.000001004 29 6 0.000000548 0.000001850 0.000000720 30 6 -0.000000240 0.000000219 0.000000187 31 6 -0.000000412 -0.000000330 -0.000000042 32 1 -0.000004112 0.000004286 0.000003333 33 1 -0.000003551 0.000001332 0.000001666 34 1 0.000000685 0.000000897 0.000000195 35 1 0.000000299 -0.000002517 -0.000001339 36 1 -0.000000252 -0.000004918 -0.000002331 37 1 -0.000000880 -0.000003475 -0.000001406 38 1 -0.000000564 -0.000002079 -0.000000801 39 1 0.000002419 0.000002202 0.000000352 40 1 0.000002097 0.000000793 -0.000000227 41 1 0.000001510 0.000003060 0.000001036 42 1 0.000000701 0.000002324 0.000000925 43 1 -0.000000771 -0.000000595 -0.000000059 44 1 -0.000002684 -0.000001288 0.000000166 45 1 -0.000002214 -0.000000870 0.000000238 46 1 0.000003473 -0.000000211 -0.000001164 47 1 0.000003546 -0.000002308 -0.000002204 48 1 0.000003153 -0.000000810 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001863 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 0.000000057 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 DE= 2.32D-11 DEPred=-5.84D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00098 0.00232 0.00295 0.00397 0.00658 Eigenvalues --- 0.01020 0.01070 0.01272 0.01430 0.01615 Eigenvalues --- 0.01653 0.01822 0.01905 0.02096 0.02101 Eigenvalues --- 0.02151 0.02161 0.02191 0.02197 0.02202 Eigenvalues --- 0.02208 0.02214 0.02225 0.02228 0.02236 Eigenvalues --- 0.02260 0.02266 0.02284 0.02302 0.02458 Eigenvalues --- 0.02488 0.02651 0.02886 0.03594 0.04579 Eigenvalues --- 0.04954 0.05098 0.05180 0.05575 0.05616 Eigenvalues --- 0.05676 0.05970 0.06450 0.06939 0.07691 Eigenvalues --- 0.08055 0.08200 0.08672 0.09559 0.12809 Eigenvalues --- 0.15311 0.15441 0.15870 0.15968 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16012 0.16034 0.16071 0.16779 0.17758 Eigenvalues --- 0.18797 0.19964 0.21709 0.22000 0.22056 Eigenvalues --- 0.22773 0.22977 0.23348 0.23700 0.23976 Eigenvalues --- 0.24613 0.24781 0.24955 0.24976 0.24999 Eigenvalues --- 0.25216 0.25923 0.25981 0.27499 0.27947 Eigenvalues --- 0.29012 0.29428 0.29780 0.30866 0.31750 Eigenvalues --- 0.33087 0.33565 0.33752 0.34497 0.34642 Eigenvalues --- 0.34717 0.34823 0.35013 0.35292 0.35408 Eigenvalues --- 0.35492 0.35537 0.35564 0.35604 0.35682 Eigenvalues --- 0.35801 0.35969 0.36051 0.36420 0.37327 Eigenvalues --- 0.38528 0.39117 0.40358 0.42392 0.42702 Eigenvalues --- 0.43132 0.44303 0.45658 0.45829 0.46709 Eigenvalues --- 0.46880 0.47106 0.47393 0.47562 0.47775 Eigenvalues --- 0.48050 0.48879 0.49765 0.50900 0.52495 Eigenvalues --- 0.53388 0.53672 0.54482 0.57156 0.60055 Eigenvalues --- 0.65017 0.67225 1.30197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.00697183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55293 0.44707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.805299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964122 7.929919 6.648876 2 9 0 -2.037571 10.789939 2.893223 3 9 0 2.327131 9.578267 -0.075648 4 8 0 1.106918 8.410602 4.411573 5 7 0 1.141263 11.148672 5.065996 6 7 0 2.166195 10.869317 5.895520 7 7 0 2.746646 12.497957 4.439404 8 7 0 -0.478319 7.356346 6.487919 9 7 0 3.707276 4.247048 12.059641 10 6 0 3.101871 11.703092 5.483616 11 6 0 1.508032 12.114897 4.201997 12 6 0 -0.087013 10.386191 5.128828 13 6 0 -0.047951 9.169281 4.169091 14 6 0 -1.327994 8.296899 4.356263 15 6 0 -1.292883 7.067525 3.438568 16 6 0 -1.457412 7.851003 5.789337 17 6 0 -2.195855 7.247643 8.025643 18 6 0 -0.874418 7.014068 7.765971 19 6 0 2.936636 4.718701 11.336192 20 6 0 0.109129 6.433438 8.698340 21 6 0 -0.140617 6.390719 10.075609 22 6 0 0.781065 5.827096 10.943557 23 6 0 1.976459 5.303324 10.438314 24 6 0 2.241974 5.350237 9.066008 25 6 0 1.311262 5.912911 8.205222 26 6 0 0.046131 9.669476 2.732557 27 6 0 1.161508 9.374754 1.949900 28 6 0 1.245192 9.874588 0.659129 29 6 0 0.256634 10.669352 0.100954 30 6 0 -0.860708 10.970361 0.873271 31 6 0 -0.943757 10.468658 2.161021 32 1 0 4.072717 11.744250 5.955840 33 1 0 0.845917 12.498892 3.437762 34 1 0 1.017190 8.018952 5.297471 35 1 0 -2.197839 8.911700 4.109469 36 1 0 -2.752766 7.038198 8.926560 37 1 0 -1.053542 6.817873 10.477051 38 1 0 0.587990 5.796982 12.009898 39 1 0 3.171692 4.944687 8.683180 40 1 0 1.506381 5.947859 7.139672 41 1 0 1.959978 8.766585 2.354909 42 1 0 0.366798 11.039877 -0.911006 43 1 0 -1.666942 11.587383 0.494307 44 1 0 -0.928737 11.038048 4.887277 45 1 0 -0.183396 10.043598 6.160898 46 1 0 -0.398669 6.477204 3.647650 47 1 0 -2.175089 6.444812 3.602907 48 1 0 -1.273749 7.373829 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810731 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451611 3.867121 5.505357 2.815399 0.000000 6 N 5.960517 5.166405 6.111265 3.060955 1.347826 7 N 7.639477 5.310060 5.393169 4.404084 2.188708 8 N 2.556190 5.209862 7.475820 2.817028 4.361954 9 N 9.345987 12.642623 13.326362 9.087904 10.155191 10 C 7.238158 5.827337 6.001710 3.996199 2.079849 11 C 6.595561 4.004960 5.040204 3.731838 1.347073 12 C 4.076956 2.994264 5.793738 2.417205 1.447062 13 C 4.023606 2.865827 4.881198 1.402894 2.477227 14 C 2.840363 2.976446 5.885888 2.438193 3.838432 15 C 3.720596 3.835143 5.635427 2.917129 5.022882 16 C 1.736436 4.166702 7.190567 2.964317 4.260394 17 C 1.717912 6.238160 9.566615 5.032125 5.925697 18 C 2.540383 6.273260 8.849634 4.138597 5.333647 19 C 8.191569 11.527636 12.418412 8.057813 9.158780 20 C 3.985553 7.568805 9.580832 4.825053 6.040915 21 C 4.699343 8.633554 10.922374 6.141464 7.026917 22 C 6.073927 9.868253 11.742423 7.031892 7.936917 23 C 6.757824 10.155973 11.355241 6.836146 7.982947 24 C 6.292911 9.274058 10.072406 5.684888 7.129762 25 C 4.976891 7.950938 9.112608 4.546646 6.107113 26 C 5.236911 2.371300 3.619019 2.351410 2.971914 27 C 6.417846 3.623081 2.345834 2.644315 3.585701 28 C 7.574769 4.074995 1.341005 4.030287 4.588526 29 C 7.794423 3.615893 2.347044 4.940280 5.065960 30 C 6.857568 2.344731 3.605647 4.789937 4.649584 31 C 5.537861 1.354906 4.061305 3.675030 3.639864 32 H 8.034085 6.901157 6.642093 4.721645 3.120891 33 H 6.760412 3.395814 4.802925 4.210765 2.135760 34 H 4.205361 4.773923 5.746113 0.972757 3.140720 35 H 2.828369 2.243372 6.199586 3.356157 4.131415 36 H 2.455134 7.140603 10.644109 6.096373 6.852986 37 H 4.420621 8.617428 11.419640 6.632828 7.269973 38 H 6.775506 10.720865 12.782142 8.052009 8.784331 39 H 7.120268 9.737915 9.944869 5.875584 7.462981 40 H 4.914757 7.351032 8.118764 3.696918 5.610873 41 H 6.586723 4.512665 2.588674 2.254840 3.700625 42 H 8.827156 4.507285 2.583996 5.982534 6.027951 43 H 7.275880 2.555011 4.507107 5.755971 5.383198 44 H 4.111750 2.295065 6.112467 3.357627 2.080644 45 H 3.526783 3.830495 6.738975 2.718773 2.043214 46 H 4.207052 4.674916 5.559633 2.566788 5.119151 47 H 3.479373 4.404848 6.604566 3.910223 5.938444 48 H 4.615485 3.536416 4.889419 3.290641 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436818 6.405699 0.000000 9 N 9.177460 11.272459 7.630926 0.000000 10 C 1.319218 1.359549 5.720191 9.960082 0.000000 11 C 2.202878 1.318052 5.640465 11.335004 2.086253 12 C 2.428616 3.600623 3.343682 10.006092 3.468297 13 C 3.282243 4.354644 2.974712 10.029501 4.250830 14 C 4.603912 5.853075 2.480029 10.054714 5.700595 15 C 5.696969 6.841715 3.169459 10.357586 6.707054 16 C 4.717205 6.410195 1.300509 8.887024 5.976547 17 C 6.056519 8.053274 2.307886 7.753945 7.374200 18 C 5.254223 7.365541 1.381110 6.861773 6.557970 19 C 8.247701 10.398010 6.490366 1.157463 9.113818 20 C 5.635987 7.865966 2.466337 5.387514 6.860045 21 C 6.546172 8.797810 3.730684 4.830940 7.734432 22 C 7.268099 9.521970 4.876205 3.507835 8.350116 23 C 7.187020 9.399088 5.083942 2.596179 8.171451 24 C 6.365374 8.529365 4.251002 3.510837 7.343823 25 C 5.534582 7.720398 2.869710 4.834514 6.643765 26 C 3.992321 4.266897 4.441662 11.393034 4.587098 27 C 4.337169 4.297056 5.230356 11.618140 4.655461 28 C 5.409023 4.840136 6.579272 12.950010 5.483280 29 C 6.104376 5.325983 7.232529 14.005824 6.175519 30 C 5.864754 5.297533 6.688168 13.827664 6.123252 31 C 4.876353 4.788336 5.350249 12.582656 5.378715 32 H 2.098564 2.150842 6.344190 9.674605 1.080385 33 H 3.230979 2.148501 6.123956 12.272617 3.147720 34 H 3.130888 4.877375 2.023057 8.196998 4.237150 35 H 5.105589 6.117028 3.321581 10.946899 6.145492 36 H 6.932594 8.954724 3.349821 7.703172 8.239653 37 H 6.911681 9.119099 4.066204 5.637297 8.128175 38 H 8.099687 10.338049 5.836171 3.483492 9.153911 39 H 6.624448 8.674226 4.894676 3.489132 7.477842 40 H 5.118986 7.192600 2.519455 5.651795 6.197646 41 H 4.123098 4.345930 5.001584 10.847170 4.440248 42 H 7.042424 6.034614 8.308232 15.017956 6.986536 43 H 6.661956 5.989381 7.432219 14.714608 6.902765 44 H 3.259391 3.979995 4.039785 10.911146 4.128402 45 H 2.504559 4.191965 2.723095 9.139611 3.742407 46 H 5.560765 6.838812 2.974283 9.622577 6.552439 47 H 6.609014 7.846258 3.468892 10.533220 7.683286 48 H 6.028163 6.827840 4.174219 11.317463 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331489 1.550320 0.000000 14 C 4.758566 2.549908 1.560319 0.000000 15 C 5.822707 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956594 2.519848 1.506411 2.483349 17 C 7.213127 4.763321 4.814475 3.913881 4.678574 18 C 6.663065 4.352671 4.273819 3.671170 4.347917 19 C 10.375036 8.932764 8.948897 8.928045 9.261656 20 C 7.379228 5.329554 5.293732 4.938769 5.480228 21 C 8.365619 6.359034 6.528089 6.144454 6.770236 22 C 9.247355 7.439757 7.599399 7.344420 7.884465 23 C 9.247087 7.634402 7.638522 7.541369 7.924484 24 C 8.364085 6.803411 6.618810 6.603725 6.863846 25 C 7.384387 5.606212 5.361134 5.240568 5.552990 26 C 3.205697 2.504700 1.524033 2.531523 3.010243 27 C 3.563763 3.561937 2.535709 3.626289 3.682862 28 C 4.199998 4.691985 3.806509 4.772755 4.695392 29 C 4.524837 5.047552 4.346576 5.123205 5.149158 30 C 4.242795 4.364588 3.842772 4.415539 4.690378 31 C 3.589841 3.090095 2.554055 3.111794 3.649893 32 H 3.129050 4.453272 5.177146 6.603829 7.549708 33 H 1.081621 2.862441 3.524224 4.819365 5.837312 34 H 4.268227 2.617542 1.931585 2.542246 3.114028 35 H 4.899236 2.769260 2.166085 1.093398 2.161026 36 H 8.139335 5.721719 5.872908 4.949941 5.678923 37 H 8.602118 6.501582 6.806665 6.302927 7.046975 38 H 10.085923 8.298530 8.558917 8.276394 8.866773 39 H 8.617464 7.270663 6.970673 7.085669 7.207276 40 H 6.830981 5.126518 4.649501 4.615088 4.773647 41 H 3.850608 3.808927 2.735909 3.877729 3.826516 42 H 5.347980 6.092032 5.429414 6.175789 6.119879 43 H 4.909755 5.041609 4.687472 5.084966 5.407190 44 H 2.750828 1.091679 2.187205 2.820510 4.242218 45 H 3.314891 1.091709 2.179466 2.760031 4.183187 46 H 5.977156 4.191801 2.764450 2.162653 1.091702 47 H 6.787794 4.714124 3.502572 2.171484 1.092275 48 H 5.787793 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237670 5.764881 10.338652 6.787229 27 C 4.890995 7.260243 6.598827 10.626965 7.436416 28 C 6.141498 8.544423 7.948744 11.976804 8.818224 29 C 6.575617 8.973487 8.566963 12.993199 9.585393 30 C 5.852705 8.172984 7.947437 12.766197 9.097030 31 C 4.503403 6.807090 6.584411 11.502314 7.754232 32 H 6.765163 7.987400 7.079926 8.921727 7.171894 33 H 5.695446 7.607670 7.195571 11.282184 8.062647 34 H 2.528595 4.285031 3.268251 7.144374 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817171 2.738427 2.724066 4.589790 2.159493 38 H 6.862802 5.072327 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772191 4.022553 2.682770 4.600787 2.148847 41 H 4.930734 7.192729 6.354897 9.899630 7.007734 42 H 7.641417 10.040514 9.645604 14.019815 10.659512 43 H 6.483963 8.708278 8.626726 13.635182 9.850063 44 H 3.354172 5.081545 4.947954 9.821597 6.066614 45 H 2.562937 3.917221 3.497402 8.054365 4.422379 46 H 2.755918 4.794818 4.180326 8.563310 5.076341 47 H 2.696833 4.495059 4.398510 9.429363 5.584014 48 H 3.437351 5.711753 5.402548 10.237547 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043976 9.095304 9.064665 7.974344 6.757396 27 C 8.753693 9.675562 9.449543 8.246402 7.150933 28 C 10.135478 11.061966 10.819597 9.598904 8.523073 29 C 10.860859 11.886316 11.773405 10.611633 9.455957 30 C 10.304110 11.426253 11.474096 10.408332 9.168029 31 C 8.939538 10.082265 10.184396 9.166568 7.897614 32 H 7.961468 8.409817 8.122339 7.342219 6.832999 33 H 9.074362 10.042612 10.102577 9.204858 8.143732 34 H 5.179022 6.061211 5.892631 4.777448 3.602347 35 H 6.795759 8.068049 8.396394 7.547400 6.171039 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153978 8.794083 7.535902 6.541441 42 H 11.940597 12.956674 12.818195 11.637401 10.501591 43 H 11.006196 12.180332 12.314506 11.298481 10.026342 44 H 7.009822 8.170434 8.493600 7.737338 6.503337 45 H 5.354467 6.448481 6.740286 6.029073 4.845187 46 H 6.433719 7.419210 7.289194 6.132019 4.900383 47 H 6.785122 7.937604 8.078437 7.110134 5.798178 48 H 7.830429 8.931637 8.923149 7.811614 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559464 5.489737 6.288537 7.070897 7.125314 33 H 3.023667 3.474704 3.842811 3.850812 3.438836 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968547 5.018164 4.061894 36 H 7.288561 8.333956 9.611410 10.006652 9.159544 37 H 8.325750 9.173680 10.536569 11.145126 10.464843 38 H 10.067715 10.692658 12.078855 12.871392 12.364750 39 H 8.216002 8.306828 9.612530 10.720259 10.656626 40 H 5.950246 6.228666 7.581877 8.567258 8.372360 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944686 4.015153 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350499 3.703012 4.814120 5.530151 5.300860 47 H 4.011208 4.738129 5.668114 6.001974 5.446017 48 H 2.670070 3.182462 3.949121 4.294567 3.925149 31 32 33 34 35 31 C 0.000000 32 H 6.418162 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862874 4.853629 0.000000 35 H 2.791646 7.124065 4.752219 3.541858 0.000000 36 H 7.798275 8.806778 8.537951 5.323977 5.198300 37 H 9.082766 8.425502 9.243026 5.706012 6.799973 38 H 11.007778 9.174145 10.884101 7.083646 8.937510 39 H 9.486292 7.381347 9.486288 5.055295 8.092459 40 H 7.157357 6.448696 7.553568 2.814683 5.629186 41 H 3.371398 5.128047 4.042749 3.179069 4.515195 42 H 3.388392 7.834767 4.611948 6.934997 6.025917 43 H 2.133653 7.924433 3.976083 6.558098 4.528855 44 H 2.785121 5.162857 2.717454 3.615222 2.595565 45 H 4.093635 4.587894 3.808337 2.507211 3.089909 46 H 4.294053 7.284423 6.152542 2.665249 3.062199 47 H 4.448207 8.523815 6.767986 3.942094 2.518464 48 H 3.120800 7.771672 5.644164 3.757214 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879638 10.194102 7.491473 5.571797 42 H 11.069003 12.228268 13.945847 11.707569 9.593785 43 H 9.642458 11.080599 13.085194 11.601527 9.275510 44 H 5.970067 7.005072 8.972233 8.267493 6.075616 45 H 4.825244 5.458171 7.269084 6.604348 4.537447 46 H 5.807183 6.869180 8.447686 6.360240 4.012935 47 H 5.387680 6.975019 8.873093 7.526461 5.129219 48 H 6.709978 8.108904 9.924244 8.078611 5.685047 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941254 4.488307 0.000000 45 H 4.550865 7.162899 6.057593 1.779488 0.000000 46 H 3.532090 6.495018 6.137264 4.755938 4.368286 47 H 4.903765 6.924682 6.030559 4.929586 4.843699 48 H 3.521080 5.198984 4.637148 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241717399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000032 0.000008 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1110 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000065 -0.000004474 -0.000002168 2 9 -0.000001197 -0.000001873 -0.000000561 3 9 0.000002029 0.000004335 0.000001481 4 8 0.000000783 0.000001242 0.000000329 5 7 -0.000003168 0.000001123 0.000001381 6 7 -0.000002843 0.000001901 0.000001608 7 7 -0.000003982 0.000003094 0.000003067 8 7 0.000000828 -0.000001265 -0.000000864 9 7 0.000001258 0.000001709 0.000000416 10 6 -0.000003537 0.000003498 0.000002750 11 6 -0.000003841 0.000001786 0.000002137 12 6 -0.000001999 -0.000000466 0.000000359 13 6 -0.000000218 0.000000080 0.000000044 14 6 0.000001114 -0.000001470 -0.000001025 15 6 0.000002857 -0.000001188 -0.000001403 16 6 0.000000529 -0.000002257 -0.000001281 17 6 -0.000000025 -0.000003950 -0.000001920 18 6 0.000000422 -0.000002282 -0.000001235 19 6 0.000000963 0.000000974 0.000000000 20 6 0.000000605 -0.000001452 -0.000000831 21 6 -0.000000136 -0.000002251 -0.000001053 22 6 0.000000271 -0.000001542 -0.000000781 23 6 0.000000956 0.000000184 -0.000000133 24 6 0.000001659 0.000000952 0.000000196 25 6 0.000001513 0.000000154 -0.000000380 26 6 0.000000207 0.000000634 0.000000225 27 6 0.000001105 0.000002193 0.000000741 28 6 0.000000977 0.000002881 0.000001081 29 6 0.000000646 0.000001812 0.000000689 30 6 -0.000000200 0.000000215 0.000000226 31 6 -0.000000451 -0.000000258 -0.000000097 32 1 -0.000004099 0.000004230 0.000003308 33 1 -0.000003592 0.000001399 0.000001724 34 1 0.000000655 0.000000839 0.000000247 35 1 0.000000334 -0.000002480 -0.000001347 36 1 -0.000000232 -0.000004905 -0.000002331 37 1 -0.000000894 -0.000003438 -0.000001439 38 1 -0.000000552 -0.000002038 -0.000000882 39 1 0.000002345 0.000002240 0.000000362 40 1 0.000002071 0.000000798 -0.000000285 41 1 0.000001506 0.000003034 0.000001019 42 1 0.000000698 0.000002335 0.000000954 43 1 -0.000000751 -0.000000580 -0.000000042 44 1 -0.000002662 -0.000001279 0.000000128 45 1 -0.000002217 -0.000000832 0.000000307 46 1 0.000003512 -0.000000226 -0.000001162 47 1 0.000003535 -0.000002328 -0.000002205 48 1 0.000003152 -0.000000808 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004905 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000091 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 80 DE= 1.00D-11 DEPred=-1.81D-11 R=-5.54D-01 Trust test=-5.54D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00102 0.00290 0.00391 0.00456 0.00658 Eigenvalues --- 0.00943 0.01031 0.01296 0.01457 0.01641 Eigenvalues --- 0.01727 0.01826 0.01939 0.02093 0.02102 Eigenvalues --- 0.02152 0.02162 0.02192 0.02199 0.02202 Eigenvalues --- 0.02208 0.02221 0.02228 0.02231 0.02237 Eigenvalues --- 0.02258 0.02264 0.02282 0.02300 0.02455 Eigenvalues --- 0.02486 0.02840 0.02879 0.03593 0.04606 Eigenvalues --- 0.04937 0.05035 0.05273 0.05545 0.05583 Eigenvalues --- 0.05677 0.05983 0.06450 0.07062 0.07200 Eigenvalues --- 0.08020 0.08218 0.08722 0.09502 0.12710 Eigenvalues --- 0.14617 0.15361 0.15878 0.15964 0.15996 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16022 0.16044 0.16063 0.16803 0.17410 Eigenvalues --- 0.18788 0.19778 0.21790 0.21958 0.22056 Eigenvalues --- 0.22708 0.22940 0.23428 0.23729 0.23994 Eigenvalues --- 0.24631 0.24825 0.24952 0.24973 0.25008 Eigenvalues --- 0.25291 0.25868 0.26070 0.27126 0.28331 Eigenvalues --- 0.28922 0.29272 0.29684 0.30965 0.31493 Eigenvalues --- 0.32747 0.33462 0.33600 0.34517 0.34609 Eigenvalues --- 0.34705 0.34786 0.35034 0.35405 0.35454 Eigenvalues --- 0.35492 0.35543 0.35572 0.35600 0.35694 Eigenvalues --- 0.35801 0.35970 0.36048 0.36389 0.37192 Eigenvalues --- 0.38939 0.39150 0.40374 0.42518 0.42924 Eigenvalues --- 0.43120 0.44195 0.45818 0.45989 0.46671 Eigenvalues --- 0.46954 0.47184 0.47413 0.47703 0.47843 Eigenvalues --- 0.48161 0.49082 0.49680 0.50882 0.52754 Eigenvalues --- 0.53533 0.53674 0.54407 0.56778 0.60102 Eigenvalues --- 0.64944 0.68527 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.70247872D-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= 1.02269773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 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0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.189811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964154 7.929824 6.648838 2 9 0 -2.037557 10.789973 2.893254 3 9 0 2.327105 9.578267 -0.075664 4 8 0 1.106905 8.410565 4.411550 5 7 0 1.141296 11.148628 5.066004 6 7 0 2.166236 10.869242 5.895507 7 7 0 2.746685 12.497910 4.439420 8 7 0 -0.478325 7.356354 6.487915 9 7 0 3.707306 4.247177 12.059679 10 6 0 3.101917 11.703014 5.483607 11 6 0 1.508063 12.114870 4.202023 12 6 0 -0.086990 10.386163 5.128839 13 6 0 -0.047954 9.169264 4.169087 14 6 0 -1.328009 8.296901 4.356256 15 6 0 -1.292926 7.067540 3.438541 16 6 0 -1.457424 7.850983 5.789324 17 6 0 -2.195882 7.247558 8.025608 18 6 0 -0.874432 7.014041 7.765955 19 6 0 2.936658 4.718801 11.336220 20 6 0 0.109124 6.433441 8.698335 21 6 0 -0.140641 6.390706 10.075601 22 6 0 0.781050 5.827113 10.943560 23 6 0 1.976472 5.303391 10.438331 24 6 0 2.242005 5.350319 9.066029 25 6 0 1.311284 5.912963 8.205232 26 6 0 0.046126 9.669478 2.732558 27 6 0 1.161492 9.374747 1.949889 28 6 0 1.245176 9.874597 0.659124 29 6 0 0.256627 10.669384 0.100967 30 6 0 -0.860705 10.970402 0.873296 31 6 0 -0.943753 10.468683 2.161040 32 1 0 4.072771 11.744148 5.955818 33 1 0 0.845940 12.498890 3.437808 34 1 0 1.017183 8.018920 5.297451 35 1 0 -2.197846 8.911719 4.109479 36 1 0 -2.752800 7.038079 8.926513 37 1 0 -1.053588 6.817823 10.477031 38 1 0 0.587960 5.796987 12.009897 39 1 0 3.171744 4.944808 8.683213 40 1 0 1.506418 5.947924 7.139686 41 1 0 1.959954 8.766559 2.354884 42 1 0 0.366790 11.039921 -0.910989 43 1 0 -1.666930 11.587443 0.494345 44 1 0 -0.928707 11.038036 4.887305 45 1 0 -0.183368 10.043558 6.160906 46 1 0 -0.398716 6.477205 3.647601 47 1 0 -2.175137 6.444835 3.602883 48 1 0 -1.273804 7.373860 2.390203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810764 0.000000 3 F 8.713995 5.415992 0.000000 4 O 4.670128 4.225452 4.794528 0.000000 5 N 5.451677 3.867116 5.505354 2.815401 0.000000 6 N 5.960587 5.166400 6.111250 3.060949 1.347826 7 N 7.639543 5.310052 5.393176 4.404094 2.188708 8 N 2.556191 5.209849 7.475821 2.817021 4.361919 9 N 9.345987 12.642586 13.326366 9.087891 10.155093 10 C 7.238228 5.827329 6.001698 3.996198 2.079849 11 C 6.595623 4.004953 5.040217 3.731850 1.347073 12 C 4.077018 2.994264 5.793738 2.417205 1.447062 13 C 4.023631 2.865827 4.881198 1.402894 2.477227 14 C 2.840361 2.976448 5.885887 2.438193 3.838432 15 C 3.720556 3.835142 5.635425 2.917131 5.022883 16 C 1.736437 4.166706 7.190567 2.964318 4.260399 17 C 1.717912 6.238174 9.566620 5.032137 5.925736 18 C 2.540383 6.273256 8.849637 4.138600 5.333639 19 C 8.191568 11.527602 12.418416 8.057802 9.158690 20 C 3.985553 7.568789 9.580836 4.825050 6.040876 21 C 4.699342 8.633536 10.922385 6.141472 7.026894 22 C 6.073926 9.868229 11.742432 7.031896 7.936873 23 C 6.757824 10.155944 11.355245 6.836137 7.982870 24 C 6.292912 9.274030 10.072404 5.684869 7.129666 25 C 4.976893 7.950917 9.112606 4.546627 6.107032 26 C 5.236929 2.371300 3.619019 2.351410 2.971910 27 C 6.417856 3.623081 2.345834 2.644315 3.585699 28 C 7.574779 4.074995 1.341005 4.030286 4.588523 29 C 7.794436 3.615893 2.347044 4.940279 5.065955 30 C 6.857587 2.344731 3.605648 4.789937 4.649578 31 C 5.537884 1.354906 4.061305 3.675030 3.639859 32 H 8.034156 6.901149 6.642075 4.721642 3.120890 33 H 6.760466 3.395806 4.802955 4.210782 2.135759 34 H 4.205381 4.773922 5.746114 0.972758 3.140707 35 H 2.828373 2.243375 6.199588 3.356156 4.131413 36 H 2.455134 7.140623 10.644114 6.096387 6.853038 37 H 4.420618 8.617415 11.419654 6.632844 7.269979 38 H 6.775504 10.720840 12.782155 8.052017 8.784297 39 H 7.120270 9.737884 9.944861 5.875554 7.462861 40 H 4.914761 7.351012 8.118755 3.696882 5.610774 41 H 6.586730 4.512665 2.588674 2.254839 3.700625 42 H 8.827167 4.507285 2.583996 5.982533 6.027946 43 H 7.275902 2.555012 4.507107 5.755971 5.383192 44 H 4.111815 2.295065 6.112471 3.357628 2.080643 45 H 3.526857 3.830496 6.738974 2.718771 2.043214 46 H 4.207017 4.674912 5.559621 2.566787 5.119150 47 H 3.479308 4.404852 6.604565 3.910222 5.938444 48 H 4.615447 3.536411 4.889423 3.290649 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436782 6.405670 0.000000 9 N 9.177345 11.272344 7.630927 0.000000 10 C 1.319218 1.359550 5.720159 9.959956 0.000000 11 C 2.202878 1.318052 5.640435 11.334903 2.086253 12 C 2.428616 3.600623 3.343647 10.006017 3.468297 13 C 3.282239 4.354649 2.974698 10.029475 4.250828 14 C 4.603910 5.853078 2.480032 10.054720 5.700594 15 C 5.696967 6.841720 3.169490 10.357644 6.707053 16 C 4.717211 6.410203 1.300509 8.887025 5.976554 17 C 6.056566 8.053316 2.307886 7.753944 7.374247 18 C 5.254219 7.365537 1.381111 6.861773 6.557967 19 C 8.247595 10.397907 6.490366 1.157463 9.113705 20 C 5.635946 7.865930 2.466337 5.387514 6.860006 21 C 6.546156 8.797791 3.730683 4.830940 7.734417 22 C 7.268056 9.521926 4.876205 3.507834 8.350073 23 C 7.186930 9.399003 5.083943 2.596179 8.171358 24 C 6.365254 8.529259 4.251005 3.510837 7.343700 25 C 5.534481 7.720314 2.869714 4.834514 6.643667 26 C 3.992311 4.266899 4.441654 11.393014 4.587091 27 C 4.337157 4.297063 5.230352 11.618132 4.655453 28 C 5.409009 4.840139 6.579270 12.950004 5.483269 29 C 6.104363 5.325980 7.232525 14.005810 6.175506 30 C 5.864743 5.297526 6.688161 13.827641 6.123240 31 C 4.876344 4.788331 5.350240 12.582629 5.378705 32 H 2.098564 2.150842 6.344158 9.674465 1.080385 33 H 3.230979 2.148502 6.123929 12.272525 3.147721 34 H 3.130868 4.877371 2.023052 8.196983 4.237136 35 H 5.105586 6.117026 3.321577 10.946893 6.145490 36 H 6.932657 8.954780 3.349821 7.703170 8.239717 37 H 6.911702 9.119112 4.066201 5.637297 8.128198 38 H 8.099660 10.338016 5.836170 3.483492 9.153884 39 H 6.624293 8.674087 4.894680 3.489132 7.477680 40 H 5.118859 7.192497 2.519461 5.651795 6.197522 41 H 4.123087 4.345943 5.001582 10.847170 4.440243 42 H 7.042410 6.034610 8.308229 15.017945 6.986521 43 H 6.661946 5.989371 7.432212 14.714580 6.902753 44 H 3.259392 3.979992 4.039749 10.911065 4.128402 45 H 2.504563 4.191965 2.723049 9.139525 3.742409 46 H 5.560760 6.838817 2.974327 9.622655 6.552437 47 H 6.609011 7.846263 3.468926 10.533292 7.683285 48 H 6.028161 6.827848 4.174246 11.317525 6.888952 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331496 1.550320 0.000000 14 C 4.758569 2.549908 1.560318 0.000000 15 C 5.822713 3.914671 2.549686 1.534522 0.000000 16 C 5.430872 2.956598 2.519850 1.506411 2.483349 17 C 7.213164 4.763353 4.814489 3.913881 4.678559 18 C 6.663059 4.352661 4.273818 3.671173 4.347932 19 C 10.374945 8.932694 8.948873 8.928050 9.261711 20 C 7.379193 5.329519 5.293722 4.938773 5.480260 21 C 8.365596 6.359010 6.528085 6.144455 6.770260 22 C 9.247310 7.439718 7.599388 7.344423 7.884500 23 C 9.247010 7.634341 7.638502 7.541375 7.924534 24 C 8.363992 6.803338 6.618783 6.603734 6.863906 25 C 7.384312 5.606148 5.361110 5.240577 5.553044 26 C 3.205703 2.504700 1.524033 2.531523 3.010241 27 C 3.563775 3.561937 2.535709 3.626289 3.682860 28 C 4.200008 4.691985 3.806510 4.772755 4.695390 29 C 4.524840 5.047552 4.346576 5.123205 5.149155 30 C 4.242793 4.364587 3.842772 4.415540 4.690377 31 C 3.589839 3.090095 2.554055 3.111795 3.649892 32 H 3.129050 4.453272 5.177143 6.603828 7.549706 33 H 1.081621 2.862440 3.524234 4.819369 5.837321 34 H 4.268224 2.617531 1.931584 2.542252 3.114045 35 H 4.899235 2.769259 2.166084 1.093398 2.161026 36 H 8.139384 5.721760 5.872925 4.949940 5.678902 37 H 8.602121 6.501578 6.806669 6.302925 7.046983 38 H 10.085888 8.298497 8.558910 8.276395 8.866802 39 H 8.617348 7.270575 6.970640 7.085680 7.207347 40 H 6.830892 5.126444 4.649469 4.615100 4.773713 41 H 3.850625 3.808928 2.735909 3.877728 3.826514 42 H 5.347982 6.092031 5.429414 6.175790 6.119876 43 H 4.909749 5.041609 4.687472 5.084967 5.407189 44 H 2.750824 1.091679 2.187206 2.820510 4.242217 45 H 3.314890 1.091709 2.179465 2.760031 4.183189 46 H 5.977162 4.191801 2.764447 2.162653 1.091702 47 H 6.787800 4.714125 3.502572 2.171484 1.092275 48 H 5.787801 4.240592 2.809023 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026662 2.502291 3.722122 1.400382 22 C 5.972685 4.403888 3.774465 2.455439 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538582 4.937290 3.764351 2.456649 2.420234 25 C 4.154309 3.756811 2.486502 3.724372 1.399728 26 C 3.861529 6.237681 5.764881 10.338635 6.787222 27 C 4.890996 7.260251 6.598829 10.626959 7.436416 28 C 6.141499 8.544430 7.948746 11.976799 8.818224 29 C 6.575619 8.973495 8.566964 12.993187 9.585390 30 C 5.852707 8.172994 7.947436 12.766177 9.097022 31 C 4.503405 6.807101 6.584409 11.502290 7.754222 32 H 6.765170 7.987450 7.079924 8.921602 7.171856 33 H 5.695451 7.607698 7.195562 11.282101 8.062612 34 H 2.528601 4.285046 3.268256 7.144361 3.860612 35 H 2.120204 4.255056 4.326942 9.806604 5.702769 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817167 2.738427 2.724065 4.589789 2.159493 38 H 6.862800 5.072326 4.650898 2.670713 3.405995 39 H 6.184630 5.877628 4.636229 2.672975 3.405275 40 H 3.772197 4.022553 2.682772 4.600786 2.148848 41 H 4.930734 7.192736 6.354900 9.899631 7.007737 42 H 7.641419 10.040521 9.645605 14.019804 10.659510 43 H 6.483967 8.708289 8.626724 13.635157 9.850053 44 H 3.354174 5.081574 4.947939 9.821521 6.066575 45 H 2.562943 3.917261 3.497388 8.054283 4.422334 46 H 2.755922 4.794808 4.180351 8.563385 5.076389 47 H 2.696829 4.495029 4.398522 9.429430 5.584049 48 H 3.437351 5.711739 5.402562 10.237604 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043973 9.095297 9.064650 7.974325 6.757380 27 C 8.753699 9.675565 9.449539 8.246391 7.150923 28 C 10.135483 11.061969 10.819594 9.598896 8.523066 29 C 10.860857 11.886312 11.773396 10.611621 9.455948 30 C 10.304102 11.426241 11.474079 10.408315 9.168016 31 C 8.939528 10.082250 10.184376 9.166547 7.897597 32 H 7.961457 8.409774 8.122238 7.342082 6.832891 33 H 9.074335 10.042566 10.102507 9.204778 8.143668 34 H 5.179030 6.061214 5.892621 4.777426 3.602324 35 H 6.795750 8.068041 8.396389 7.547400 6.171040 36 H 2.926238 4.245351 5.259349 5.274094 4.278190 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346655 9.153988 8.794085 7.535895 6.541434 42 H 11.940597 12.956670 12.818188 11.637392 10.501584 43 H 11.006184 12.180315 12.314485 11.298462 10.026328 44 H 7.009788 8.170385 8.493533 7.737264 6.503274 45 H 5.354437 6.448433 6.740212 6.028985 4.845108 46 H 6.433759 7.419264 7.289264 6.132099 4.900456 47 H 6.785144 7.937642 8.078496 7.110209 5.798245 48 H 7.830452 8.931671 8.923200 7.811676 6.529277 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489724 6.288520 7.070880 7.125300 33 H 3.023682 3.474730 3.842836 3.850829 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020370 4.968549 5.018166 4.061896 36 H 7.288575 8.333966 9.611418 10.006662 9.159558 37 H 8.325753 9.173690 10.536578 11.145128 10.464838 38 H 10.067710 10.692664 12.078861 12.871388 12.364738 39 H 8.215977 8.306811 9.612517 10.720243 10.656605 40 H 5.950226 6.228650 7.581866 8.567247 8.372347 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944689 4.015155 45 H 3.456323 4.470863 5.686729 6.108036 5.410790 46 H 3.350492 3.703003 4.814109 5.530141 5.300852 47 H 4.011209 4.738129 5.668114 6.001975 5.446020 48 H 2.670071 3.182466 3.949123 4.294566 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436630 4.862858 4.853631 0.000000 35 H 2.791649 7.124062 4.752218 3.541862 0.000000 36 H 7.798290 8.806846 8.537990 5.323994 5.198300 37 H 9.082761 8.425533 9.243019 5.706030 6.799959 38 H 11.007764 9.174122 10.884060 7.083653 8.937498 39 H 9.486267 7.381162 9.486190 5.055262 8.092461 40 H 7.157340 6.448560 7.553495 2.814641 5.629193 41 H 3.371397 5.128036 4.042778 3.179070 4.515195 42 H 3.388391 7.834748 4.611964 6.934998 6.025919 43 H 2.133654 7.924418 3.976082 6.558098 4.528858 44 H 2.785123 5.162857 2.717446 3.615213 2.595563 45 H 4.093635 4.587896 3.808333 2.507197 3.089908 46 H 4.294046 7.284419 6.152551 2.665269 3.062199 47 H 4.448210 8.523812 6.767994 3.942107 2.518466 48 H 3.120798 7.771672 5.644176 3.757235 2.484909 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482343 0.000000 41 H 8.269462 8.879655 10.194116 7.491459 5.571779 42 H 11.069012 12.228270 13.945844 11.707557 9.593777 43 H 9.642473 11.080590 13.085176 11.601505 9.275498 44 H 5.970106 7.005057 8.972189 8.267408 6.075549 45 H 4.825294 5.458167 7.269044 6.604245 4.537357 46 H 5.807168 6.869205 8.447734 6.360331 4.013020 47 H 5.387640 6.975020 8.873122 7.526551 5.129302 48 H 6.709957 8.108912 9.924273 8.078685 5.685113 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941257 4.488309 0.000000 45 H 4.550864 7.162898 6.057594 1.779487 0.000000 46 H 3.532080 6.495008 6.137257 4.755937 4.368289 47 H 4.903762 6.924684 6.030564 4.929586 4.843700 48 H 3.521086 5.198983 4.637144 4.447560 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368831 0.0723258 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2247902432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000068 -0.000025 0.000022 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000004293 -0.000002170 2 9 -0.000001247 -0.000001876 -0.000000543 3 9 0.000002024 0.000004376 0.000001430 4 8 0.000000785 0.000001006 0.000000488 5 7 -0.000003406 0.000001549 0.000001408 6 7 -0.000002537 0.000001793 0.000001582 7 7 -0.000003920 0.000002778 0.000002763 8 7 0.000000560 -0.000001505 -0.000000989 9 7 0.000000992 0.000001733 0.000000155 10 6 -0.000003767 0.000003727 0.000003162 11 6 -0.000004013 0.000001488 0.000002199 12 6 -0.000001823 -0.000000833 0.000000277 13 6 -0.000000382 0.000000594 0.000000127 14 6 0.000001471 -0.000001653 -0.000000933 15 6 0.000002901 -0.000001110 -0.000001299 16 6 0.000000256 -0.000002291 -0.000001183 17 6 -0.000000059 -0.000003883 -0.000001767 18 6 0.000000521 -0.000002267 -0.000001279 19 6 0.000001579 0.000000731 0.000000589 20 6 0.000000717 -0.000001463 -0.000000786 21 6 -0.000000043 -0.000002268 -0.000001279 22 6 0.000000119 -0.000001449 -0.000000954 23 6 0.000000769 0.000000235 -0.000000208 24 6 0.000001389 0.000001103 -0.000000061 25 6 0.000001450 0.000000169 -0.000000293 26 6 0.000000262 0.000000554 0.000000080 27 6 0.000001187 0.000002111 0.000000794 28 6 0.000000802 0.000002845 0.000001293 29 6 0.000000853 0.000001869 0.000000438 30 6 -0.000000210 0.000000146 0.000000341 31 6 -0.000000438 -0.000000328 -0.000000018 32 1 -0.000004044 0.000004317 0.000003339 33 1 -0.000003462 0.000001439 0.000001623 34 1 0.000000690 0.000001007 0.000000122 35 1 0.000000233 -0.000002450 -0.000001412 36 1 -0.000000218 -0.000004934 -0.000002320 37 1 -0.000000928 -0.000003393 -0.000001398 38 1 -0.000000518 -0.000002070 -0.000000799 39 1 0.000002412 0.000002164 0.000000392 40 1 0.000002063 0.000000800 -0.000000276 41 1 0.000001466 0.000003166 0.000001011 42 1 0.000000676 0.000002306 0.000000983 43 1 -0.000000838 -0.000000593 -0.000000062 44 1 -0.000002698 -0.000001219 -0.000000020 45 1 -0.000002178 -0.000000732 0.000000325 46 1 0.000003447 -0.000000158 -0.000001220 47 1 0.000003474 -0.000002375 -0.000002223 48 1 0.000003230 -0.000000865 -0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000113 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 81 DE= 3.46D-11 DEPred=-4.19D-11 R=-8.25D-01 Trust test=-8.25D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00155 0.00272 0.00316 0.00408 0.00685 Eigenvalues --- 0.01015 0.01045 0.01295 0.01450 0.01646 Eigenvalues --- 0.01678 0.01825 0.01927 0.02094 0.02102 Eigenvalues --- 0.02152 0.02162 0.02192 0.02200 0.02202 Eigenvalues --- 0.02209 0.02220 0.02225 0.02229 0.02237 Eigenvalues --- 0.02261 0.02268 0.02283 0.02299 0.02457 Eigenvalues --- 0.02486 0.02731 0.02902 0.03576 0.04598 Eigenvalues --- 0.04936 0.05077 0.05310 0.05539 0.05589 Eigenvalues --- 0.05680 0.05977 0.06473 0.06970 0.07280 Eigenvalues --- 0.07959 0.08227 0.08626 0.09531 0.12737 Eigenvalues --- 0.14733 0.15421 0.15875 0.15964 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16024 0.16046 0.16077 0.16808 0.17501 Eigenvalues --- 0.18761 0.19709 0.21874 0.21979 0.22069 Eigenvalues --- 0.22750 0.22989 0.23423 0.23730 0.24101 Eigenvalues --- 0.24617 0.24836 0.24916 0.24976 0.24997 Eigenvalues --- 0.25279 0.25929 0.26092 0.27278 0.28312 Eigenvalues --- 0.28885 0.29294 0.29621 0.30955 0.32313 Eigenvalues --- 0.32735 0.33205 0.33540 0.34511 0.34617 Eigenvalues --- 0.34687 0.34769 0.35015 0.35395 0.35459 Eigenvalues --- 0.35494 0.35544 0.35569 0.35581 0.35712 Eigenvalues --- 0.35789 0.35930 0.36138 0.36239 0.37148 Eigenvalues --- 0.38766 0.39078 0.40397 0.42500 0.42897 Eigenvalues --- 0.43156 0.44019 0.45819 0.46006 0.46670 Eigenvalues --- 0.46941 0.47210 0.47517 0.47738 0.47862 Eigenvalues --- 0.48209 0.49065 0.49785 0.50872 0.52405 Eigenvalues --- 0.53658 0.53777 0.54409 0.57004 0.59807 Eigenvalues --- 0.64787 0.66737 1.30227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.88327138D-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: 0.51376 0.48624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 -0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 -0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 -0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 -0.00000 0.00000 -0.00000 1.93629 A28 1.92847 0.00000 -0.00000 -0.00000 -0.00000 1.92847 A29 1.88724 -0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 0.00000 1.91496 A34 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 -0.00000 -0.00000 -0.00000 2.16388 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 0.00000 2.11179 A49 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 -0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 -0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 -0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 -0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 -0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 -0.00000 -0.00000 0.00000 0.00000 2.13000 A68 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04759 A69 2.08824 -0.00000 -0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 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-0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.108900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964132 7.929882 6.648859 2 9 0 -2.037562 10.789950 2.893239 3 9 0 2.327128 9.578280 -0.075651 4 8 0 1.106916 8.410578 4.411559 5 7 0 1.141274 11.148653 5.065997 6 7 0 2.166230 10.869272 5.895484 7 7 0 2.746634 12.497967 4.439410 8 7 0 -0.478321 7.356340 6.487915 9 7 0 3.707281 4.247098 12.059663 10 6 0 3.101891 11.703066 5.483584 11 6 0 1.508015 12.114911 4.202024 12 6 0 -0.087000 10.386170 5.128836 13 6 0 -0.047948 9.169268 4.169089 14 6 0 -1.327996 8.296893 4.356257 15 6 0 -1.292893 7.067524 3.438555 16 6 0 -1.457415 7.850988 5.789329 17 6 0 -2.195865 7.247612 8.025628 18 6 0 -0.874424 7.014054 7.765964 19 6 0 2.936638 4.718739 11.336209 20 6 0 0.109125 6.433436 8.698338 21 6 0 -0.140619 6.390734 10.075609 22 6 0 0.781065 5.827123 10.943563 23 6 0 1.976459 5.303348 10.438325 24 6 0 2.241972 5.350243 9.066018 25 6 0 1.311259 5.912905 8.205226 26 6 0 0.046133 9.669477 2.732559 27 6 0 1.161507 9.374755 1.949897 28 6 0 1.245191 9.874600 0.659130 29 6 0 0.256637 10.669373 0.100964 30 6 0 -0.860703 10.970382 0.873286 31 6 0 -0.943752 10.468669 2.161031 32 1 0 4.072750 11.744210 5.955783 33 1 0 0.845878 12.498931 3.437821 34 1 0 1.017192 8.018931 5.297459 35 1 0 -2.197838 8.911700 4.109468 36 1 0 -2.752779 7.038157 8.926542 37 1 0 -1.053545 6.817893 10.477045 38 1 0 0.587991 5.797024 12.009904 39 1 0 3.171691 4.944691 8.683194 40 1 0 1.506376 5.947841 7.139675 41 1 0 1.959975 8.766579 2.354899 42 1 0 0.366800 11.039906 -0.910994 43 1 0 -1.666933 11.587411 0.494328 44 1 0 -0.928726 11.038030 4.887296 45 1 0 -0.183377 10.043570 6.160905 46 1 0 -0.398683 6.477196 3.647634 47 1 0 -2.175103 6.444815 3.602890 48 1 0 -1.273756 7.373833 2.390215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810738 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670119 4.225453 4.794528 0.000000 5 N 5.451632 3.867111 5.505349 2.815408 0.000000 6 N 5.960554 5.166395 6.111219 3.060940 1.347826 7 N 7.639497 5.310038 5.393174 4.404111 2.188708 8 N 2.556190 5.209857 7.475825 2.817028 4.361946 9 N 9.345986 12.642606 13.326371 9.087902 10.155157 10 C 7.238192 5.827319 6.001672 3.996203 2.079849 11 C 6.595572 4.004942 5.040232 3.731872 1.347073 12 C 4.076972 2.994266 5.793737 2.417206 1.447061 13 C 4.023613 2.865828 4.881198 1.402895 2.477228 14 C 2.840362 2.976448 5.885889 2.438191 3.838432 15 C 3.720584 3.835148 5.635432 2.917125 5.022883 16 C 1.736436 4.166702 7.190569 2.964319 4.260397 17 C 1.717912 6.238160 9.566619 5.032131 5.925709 18 C 2.540383 6.273255 8.849639 4.138601 5.333644 19 C 8.191568 11.527620 12.418421 8.057812 9.158749 20 C 3.985552 7.568796 9.580838 4.825055 6.040903 21 C 4.699342 8.633535 10.922376 6.141463 7.026894 22 C 6.073926 9.868233 11.742425 7.031891 7.936889 23 C 6.757824 10.155959 11.355250 6.836146 7.982921 24 C 6.292910 9.274051 10.072420 5.684891 7.129744 25 C 4.976890 7.950935 9.112622 4.546650 6.107103 26 C 5.236916 2.371300 3.619019 2.351410 2.971907 27 C 6.417850 3.623081 2.345834 2.644314 3.585694 28 C 7.574772 4.074994 1.341006 4.030286 4.588517 29 C 7.794427 3.615893 2.347044 4.940279 5.065950 30 C 6.857572 2.344731 3.605647 4.789937 4.649572 31 C 5.537866 1.354906 4.061304 3.675030 3.639854 32 H 8.034125 6.901138 6.642036 4.721642 3.120891 33 H 6.760411 3.395793 4.802998 4.210812 2.135760 34 H 4.205371 4.773924 5.746113 0.972757 3.140721 35 H 2.828370 2.243374 6.199586 3.356155 4.131413 36 H 2.455135 7.140605 10.644113 6.096380 6.853001 37 H 4.420620 8.617404 11.419636 6.632824 7.269948 38 H 6.775505 10.720841 12.782141 8.052005 8.784298 39 H 7.120267 9.737913 9.944888 5.875588 7.462965 40 H 4.914756 7.351037 8.118783 3.696925 5.610871 41 H 6.586727 4.512665 2.588674 2.254839 3.700622 42 H 8.827158 4.507285 2.583996 5.982534 6.027940 43 H 7.275884 2.555011 4.507107 5.755971 5.383186 44 H 4.111759 2.295066 6.112470 3.357627 2.080641 45 H 3.526808 3.830500 6.738973 2.718773 2.043215 46 H 4.207039 4.674922 5.559642 2.566784 5.119154 47 H 3.479355 4.404852 6.604570 3.910219 5.938444 48 H 4.615475 3.536423 4.889422 3.290634 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436814 6.405703 0.000000 9 N 9.177426 11.272442 7.630926 0.000000 10 C 1.319218 1.359549 5.720195 9.960059 0.000000 11 C 2.202878 1.318052 5.640463 11.334979 2.086254 12 C 2.428617 3.600622 3.343665 10.006055 3.468298 13 C 3.282230 4.354653 2.974707 10.029490 4.250826 14 C 4.603908 5.853080 2.480030 10.054716 5.700595 15 C 5.696957 6.841725 3.169469 10.357608 6.707050 16 C 4.717214 6.410205 1.300509 8.887025 5.976559 17 C 6.056551 8.053290 2.307887 7.753944 7.374231 18 C 5.254234 7.365550 1.381110 6.861773 6.557985 19 C 8.247671 10.397996 6.490366 1.157463 9.113800 20 C 5.635984 7.865969 2.466337 5.387514 6.860051 21 C 6.546167 8.797798 3.730682 4.830940 7.734432 22 C 7.268084 9.521954 4.876203 3.507834 8.350108 23 C 7.186997 9.399079 5.083942 2.596179 8.171441 24 C 6.365352 8.529369 4.251004 3.510836 7.343817 25 C 5.534569 7.720408 2.869714 4.834514 6.643768 26 C 3.992294 4.266896 4.441661 11.393027 4.587078 27 C 4.337131 4.297063 5.230358 11.618141 4.655434 28 C 5.408982 4.840134 6.579275 12.950012 5.483245 29 C 6.104340 5.325970 7.232530 14.005822 6.175483 30 C 5.864726 5.297512 6.688167 13.827656 6.123220 31 C 4.876331 4.788320 5.350246 12.582645 5.378691 32 H 2.098565 2.150842 6.344196 9.674586 1.080385 33 H 3.230979 2.148501 6.123955 12.272594 3.147721 34 H 3.130873 4.877395 2.023060 8.196994 4.237153 35 H 5.105588 6.117023 3.321580 10.946897 6.145490 36 H 6.932633 8.954743 3.349821 7.703170 8.239690 37 H 6.911681 9.119081 4.066199 5.637298 8.128174 38 H 8.099671 10.338025 5.836168 3.483492 9.153900 39 H 6.624420 8.674235 4.894680 3.489131 7.477834 40 H 5.118975 7.192622 2.519461 5.651795 6.197654 41 H 4.123057 4.345949 5.001588 10.847176 4.440225 42 H 7.042386 6.034598 8.308233 15.017956 6.986496 43 H 6.661932 5.989354 7.432216 14.714596 6.902734 44 H 3.259397 3.979986 4.039763 10.911103 4.128402 45 H 2.504572 4.191965 2.723074 9.139565 3.742416 46 H 5.560750 6.838831 2.974295 9.622604 6.552439 47 H 6.609007 7.846267 3.468906 10.533252 7.683285 48 H 6.028143 6.827846 4.174227 11.317484 6.888939 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331504 1.550319 0.000000 14 C 4.758572 2.549907 1.560318 0.000000 15 C 5.822722 3.914670 2.549685 1.534522 0.000000 16 C 5.430870 2.956592 2.519848 1.506411 2.483348 17 C 7.213132 4.763325 4.814478 3.913882 4.678571 18 C 6.663064 4.352659 4.273817 3.671171 4.347923 19 C 10.375015 8.932729 8.948887 8.928046 9.261677 20 C 7.379221 5.329533 5.293727 4.938770 5.480241 21 C 8.365596 6.359005 6.528079 6.144451 6.770248 22 C 9.247328 7.439724 7.599387 7.344419 7.884480 23 C 9.247069 7.634371 7.638513 7.541371 7.924503 24 C 8.364082 6.803387 6.618806 6.603730 6.863866 25 C 7.384390 5.606193 5.361132 5.240574 5.553008 26 C 3.205710 2.504699 1.524034 2.531524 3.010246 27 C 3.563790 3.561936 2.535709 3.626290 3.682866 28 C 4.200020 4.691984 3.806509 4.772756 4.695397 29 C 4.524844 5.047553 4.346577 5.123207 5.149163 30 C 4.242790 4.364588 3.842772 4.415541 4.690384 31 C 3.589836 3.090096 2.554056 3.111795 3.649898 32 H 3.129051 4.453273 5.177138 6.603827 7.549699 33 H 1.081621 2.862439 3.524250 4.819376 5.837339 34 H 4.268248 2.617536 1.931585 2.542249 3.114031 35 H 4.899232 2.769261 2.166084 1.093398 2.161026 36 H 8.139341 5.721725 5.872912 4.949942 5.678919 37 H 8.602086 6.501550 6.806651 6.302921 7.046981 38 H 10.085888 8.298492 8.558903 8.276391 8.866787 39 H 8.617468 7.270641 6.970672 7.085677 7.207299 40 H 6.830999 5.126508 4.649505 4.615097 4.773666 41 H 3.850645 3.808925 2.735909 3.877730 3.826519 42 H 5.347986 6.092032 5.429415 6.175791 6.119884 43 H 4.909741 5.041610 4.687472 5.084967 5.407196 44 H 2.750814 1.091679 2.187204 2.820505 4.242215 45 H 3.314887 1.091709 2.179467 2.760034 4.183188 46 H 5.977180 4.191800 2.764450 2.162653 1.091702 47 H 6.787805 4.714123 3.502572 2.171484 1.092275 48 H 5.787808 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937288 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724372 1.399728 26 C 3.861528 6.237673 5.764881 10.338647 6.787227 27 C 4.890998 7.260248 6.598830 10.626967 7.436419 28 C 6.141500 8.544427 7.948747 11.976807 8.818227 29 C 6.575619 8.973490 8.566964 12.993198 9.585394 30 C 5.852706 8.172985 7.947435 12.766190 9.097027 31 C 4.503403 6.807091 6.584408 11.502304 7.754227 32 H 6.765177 7.987440 7.079948 8.921714 7.171908 33 H 5.695448 7.607663 7.195564 11.282164 8.062635 34 H 2.528601 4.285041 3.268257 7.144371 3.860616 35 H 2.120205 4.255057 4.326944 9.806608 5.702772 36 H 3.490096 1.079662 2.208108 6.599671 2.933983 37 H 4.817166 2.738430 2.724065 4.589790 2.159492 38 H 6.862799 5.072328 4.650898 2.670713 3.405995 39 H 6.184629 5.877626 4.636229 2.672974 3.405275 40 H 3.772196 4.022550 2.682770 4.600787 2.148847 41 H 4.930737 7.192735 6.354902 9.899637 7.007740 42 H 7.641419 10.040516 9.645606 14.019815 10.659513 43 H 6.483964 8.708278 8.626723 13.635172 9.850057 44 H 3.354163 5.081539 4.947935 9.821556 6.066586 45 H 2.562940 3.917229 3.497389 8.054321 4.422352 46 H 2.755917 4.794814 4.180333 8.563336 5.076357 47 H 2.696833 4.495056 4.398520 9.429393 5.584032 48 H 3.437352 5.711752 5.402554 10.237566 6.526035 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043967 9.095295 9.064660 7.974345 6.757400 27 C 8.753691 9.675559 9.449546 8.246410 7.150941 28 C 10.135475 11.061963 10.819600 9.598913 8.523083 29 C 10.860852 11.886310 11.773404 10.611639 9.455965 30 C 10.304098 11.426241 11.474090 10.408333 9.168033 31 C 8.939525 10.082251 10.184388 9.166567 7.897616 32 H 7.961479 8.409819 8.122335 7.342215 6.833004 33 H 9.074331 10.042579 10.102559 9.204859 8.143738 34 H 5.179021 6.061210 5.892630 4.777448 3.602350 35 H 6.795753 8.068044 8.396392 7.547402 6.171042 36 H 2.926241 4.245353 5.259348 5.274092 4.278187 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346646 9.153981 8.794090 7.535913 6.541453 42 H 11.940591 12.956667 12.818196 11.637409 10.501600 43 H 11.006181 12.180317 12.314497 11.298481 10.026344 44 H 7.009783 8.170392 8.493562 7.737309 6.503314 45 H 5.354432 6.448441 6.740246 6.029039 4.845160 46 H 6.433734 7.419230 7.289218 6.132044 4.900404 47 H 6.785140 7.937628 8.078464 7.110162 5.798201 48 H 7.830439 8.931650 8.923166 7.811633 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559437 5.489697 6.288487 7.070849 7.125275 33 H 3.023706 3.474768 3.842875 3.850857 3.438855 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061893 36 H 7.288565 8.333961 9.611413 10.006655 9.159546 37 H 8.325737 9.173672 10.536560 11.145113 10.464825 38 H 10.067702 10.692653 12.078849 12.871380 12.364733 39 H 8.216007 8.306840 9.612544 10.720270 10.656632 40 H 5.950256 6.228681 7.581894 8.567273 8.372372 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944690 4.015157 45 H 3.456324 4.470863 5.686729 6.108038 5.410792 46 H 3.350505 3.703020 4.814128 5.530160 5.300867 47 H 4.011210 4.738132 5.668117 6.001978 5.446021 48 H 2.670072 3.182464 3.949124 4.294573 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418133 0.000000 33 H 2.992479 4.162024 0.000000 34 H 4.436631 4.862873 4.853659 0.000000 35 H 2.791646 7.124063 4.752215 3.541861 0.000000 36 H 7.798277 8.806826 8.537942 5.323987 5.198301 37 H 9.082748 8.425516 9.242981 5.706010 6.799962 38 H 11.007760 9.174146 10.884056 7.083643 8.937502 39 H 9.486295 7.381337 9.486300 5.055296 8.092464 40 H 7.157367 6.448703 7.553593 2.814689 5.629193 41 H 3.371398 5.128009 4.042819 3.179069 4.515194 42 H 3.388392 7.834713 4.611990 6.934997 6.025916 43 H 2.133653 7.924395 3.976083 6.558098 4.528854 44 H 2.785124 5.162859 2.717431 3.615216 2.595562 45 H 4.093637 4.587905 3.808327 2.507203 3.089916 46 H 4.294059 7.284415 6.152581 2.665253 3.062199 47 H 4.448211 8.523811 6.768005 3.942099 2.518463 48 H 3.120806 7.771654 5.644197 3.757215 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269461 8.879636 10.194102 7.491488 5.571814 42 H 11.069005 12.228255 13.945836 11.707583 9.593801 43 H 9.642458 11.080577 13.085173 11.601532 9.275520 44 H 5.970064 7.005029 8.972186 8.267468 6.075603 45 H 4.825255 5.458136 7.269041 6.604316 4.537428 46 H 5.807178 6.869191 8.447705 6.360267 4.012956 47 H 5.387674 6.975033 8.873117 7.526490 5.129241 48 H 6.709975 8.108909 9.924256 8.078634 5.685065 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941259 4.488311 0.000000 45 H 4.550862 7.162900 6.057597 1.779487 0.000000 46 H 3.532096 6.495027 6.137271 4.755935 4.368285 47 H 4.903767 6.924686 6.030563 4.929581 4.843702 48 H 3.521080 5.198989 4.637156 4.447561 4.747055 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243082913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000025 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2468. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2034 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2398 2227. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000004337 -0.000002123 2 9 -0.000001186 -0.000001922 -0.000000544 3 9 0.000001866 0.000004378 0.000001577 4 8 0.000000775 0.000001382 0.000000457 5 7 -0.000002897 0.000001089 0.000001523 6 7 -0.000003138 0.000002117 0.000002007 7 7 -0.000004192 0.000003241 0.000002818 8 7 0.000000805 -0.000001291 -0.000001006 9 7 0.000001213 0.000001653 0.000000371 10 6 -0.000003849 0.000003214 0.000002648 11 6 -0.000003273 0.000001831 0.000001899 12 6 -0.000001924 -0.000000323 0.000000392 13 6 0.000000035 -0.000000026 -0.000000083 14 6 0.000000817 -0.000001656 -0.000001012 15 6 0.000002902 -0.000001193 -0.000001464 16 6 0.000000561 -0.000002234 -0.000001286 17 6 -0.000000013 -0.000003896 -0.000001961 18 6 0.000000472 -0.000002298 -0.000001179 19 6 0.000001169 0.000000957 0.000000207 20 6 0.000000626 -0.000001423 -0.000000904 21 6 -0.000000112 -0.000002262 -0.000000999 22 6 -0.000000038 -0.000001417 -0.000000778 23 6 0.000000984 0.000000121 -0.000000257 24 6 0.000001662 0.000000993 0.000000006 25 6 0.000001537 0.000000184 -0.000000359 26 6 0.000000193 0.000000628 0.000000230 27 6 0.000000963 0.000002243 0.000000823 28 6 0.000001331 0.000002755 0.000000961 29 6 0.000000527 0.000001864 0.000000738 30 6 -0.000000276 0.000000230 0.000000222 31 6 -0.000000409 -0.000000341 -0.000000002 32 1 -0.000004129 0.000004272 0.000003318 33 1 -0.000003564 0.000001332 0.000001700 34 1 0.000000707 0.000000848 0.000000260 35 1 0.000000311 -0.000002514 -0.000001329 36 1 -0.000000258 -0.000004928 -0.000002329 37 1 -0.000000902 -0.000003478 -0.000001408 38 1 -0.000000568 -0.000002077 -0.000000820 39 1 0.000002390 0.000002223 0.000000348 40 1 0.000002093 0.000000795 -0.000000265 41 1 0.000001516 0.000003051 0.000001033 42 1 0.000000711 0.000002330 0.000000908 43 1 -0.000000758 -0.000000587 -0.000000063 44 1 -0.000002716 -0.000001267 0.000000178 45 1 -0.000002179 -0.000000944 0.000000259 46 1 0.000003454 -0.000000212 -0.000001172 47 1 0.000003562 -0.000002306 -0.000002203 48 1 0.000003150 -0.000000803 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000051 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 82 DE= -5.59D-11 DEPred=-4.11D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00095 0.00290 0.00324 0.00400 0.00687 Eigenvalues --- 0.01009 0.01090 0.01297 0.01439 0.01644 Eigenvalues --- 0.01657 0.01820 0.01921 0.02091 0.02101 Eigenvalues --- 0.02151 0.02161 0.02192 0.02199 0.02204 Eigenvalues --- 0.02208 0.02220 0.02225 0.02228 0.02236 Eigenvalues --- 0.02259 0.02266 0.02283 0.02304 0.02460 Eigenvalues --- 0.02488 0.02713 0.02917 0.03573 0.04598 Eigenvalues --- 0.04936 0.05011 0.05320 0.05570 0.05580 Eigenvalues --- 0.05679 0.05987 0.06504 0.06986 0.07547 Eigenvalues --- 0.08060 0.08214 0.08649 0.09539 0.12774 Eigenvalues --- 0.15144 0.15422 0.15887 0.15971 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16009 Eigenvalues --- 0.16030 0.16055 0.16103 0.16834 0.17568 Eigenvalues --- 0.18805 0.19963 0.21950 0.22036 0.22084 Eigenvalues --- 0.22806 0.22998 0.23415 0.23720 0.24169 Eigenvalues --- 0.24628 0.24846 0.24932 0.24984 0.24996 Eigenvalues --- 0.25315 0.25935 0.26228 0.27395 0.28319 Eigenvalues --- 0.28885 0.29488 0.29767 0.31120 0.32613 Eigenvalues --- 0.33303 0.33591 0.33743 0.34515 0.34624 Eigenvalues --- 0.34763 0.34779 0.35031 0.35411 0.35489 Eigenvalues --- 0.35509 0.35544 0.35573 0.35609 0.35765 Eigenvalues --- 0.35801 0.35970 0.36233 0.36373 0.37216 Eigenvalues --- 0.39011 0.39246 0.40410 0.42515 0.42891 Eigenvalues --- 0.43190 0.44088 0.45821 0.46028 0.46682 Eigenvalues --- 0.46971 0.47292 0.47522 0.47809 0.47851 Eigenvalues --- 0.48262 0.49132 0.49953 0.50915 0.52950 Eigenvalues --- 0.53645 0.53803 0.54444 0.57013 0.60097 Eigenvalues --- 0.65065 0.68759 1.30314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.97783897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72913 0.27087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.961348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964133 7.929886 6.648863 2 9 0 -2.037566 10.789950 2.893234 3 9 0 2.327123 9.578267 -0.075652 4 8 0 1.106914 8.410590 4.411566 5 7 0 1.141275 11.148658 5.065998 6 7 0 2.166213 10.869292 5.895511 7 7 0 2.746658 12.497942 4.439404 8 7 0 -0.478322 7.356349 6.487918 9 7 0 3.707286 4.247092 12.059655 10 6 0 3.101889 11.703066 5.483606 11 6 0 1.508041 12.114890 4.202004 12 6 0 -0.087004 10.386183 5.128832 13 6 0 -0.047951 9.169276 4.169091 14 6 0 -1.327999 8.296900 4.356262 15 6 0 -1.292898 7.067531 3.438560 16 6 0 -1.457416 7.850996 5.789333 17 6 0 -2.195865 7.247612 8.025630 18 6 0 -0.874424 7.014057 7.765966 19 6 0 2.936643 4.718735 11.336203 20 6 0 0.109126 6.433437 8.698338 21 6 0 -0.140627 6.390711 10.075606 22 6 0 0.781058 5.827098 10.943558 23 6 0 1.976463 5.303346 10.438321 24 6 0 2.241985 5.350266 9.066016 25 6 0 1.311270 5.912929 8.205226 26 6 0 0.046129 9.669477 2.732558 27 6 0 1.161503 9.374751 1.949897 28 6 0 1.245187 9.874591 0.659128 29 6 0 0.256632 10.669363 0.100960 30 6 0 -0.860707 10.970374 0.873280 31 6 0 -0.943755 10.468667 2.161028 32 1 0 4.072739 11.744216 5.955823 33 1 0 0.845922 12.498894 3.437778 34 1 0 1.017188 8.018942 5.297466 35 1 0 -2.197841 8.911708 4.109473 36 1 0 -2.752779 7.038154 8.926543 37 1 0 -1.053561 6.817850 10.477044 38 1 0 0.587977 5.796979 12.009898 39 1 0 3.171711 4.944732 8.683193 40 1 0 1.506395 5.947884 7.139678 41 1 0 1.959971 8.766577 2.354901 42 1 0 0.366795 11.039891 -0.911000 43 1 0 -1.666937 11.587403 0.494321 44 1 0 -0.928726 11.038045 4.887286 45 1 0 -0.183385 10.043586 6.160902 46 1 0 -0.398686 6.477204 3.647635 47 1 0 -2.175106 6.444821 3.602899 48 1 0 -1.273766 7.373840 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810742 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670118 4.225452 4.794529 0.000000 5 N 5.451636 3.867118 5.505354 2.815400 0.000000 6 N 5.960545 5.166402 6.111254 3.060951 1.347826 7 N 7.639502 5.310055 5.393167 4.404087 2.188708 8 N 2.556190 5.209857 7.475821 2.817026 4.361945 9 N 9.345987 12.642610 13.326363 9.087899 10.155160 10 C 7.238186 5.827332 6.001699 3.996197 2.079849 11 C 6.595583 4.004956 5.040207 3.731843 1.347073 12 C 4.076979 2.994264 5.793738 2.417205 1.447062 13 C 4.023615 2.865826 4.881198 1.402895 2.477227 14 C 2.840362 2.976446 5.885888 2.438193 3.838432 15 C 3.720582 3.835143 5.635427 2.917129 5.022882 16 C 1.736436 4.166703 7.190567 2.964317 4.260397 17 C 1.717912 6.238165 9.566617 5.032130 5.925714 18 C 2.540383 6.273259 8.849635 4.138599 5.333647 19 C 8.191569 11.527625 12.418414 8.057809 9.158752 20 C 3.985553 7.568799 9.580833 4.825052 6.040906 21 C 4.699342 8.633548 10.922379 6.141468 7.026914 22 C 6.073926 9.868245 11.742426 7.031894 7.936906 23 C 6.757824 10.155963 11.355243 6.836143 7.982924 24 C 6.292911 9.274048 10.072405 5.684881 7.129731 25 C 4.976892 7.950930 9.112607 4.546639 6.107087 26 C 5.236917 2.371300 3.619019 2.351410 2.971912 27 C 6.417849 3.623081 2.345834 2.644315 3.585699 28 C 7.574772 4.074994 1.341005 4.030286 4.588523 29 C 7.794428 3.615893 2.347044 4.940280 5.065957 30 C 6.857575 2.344731 3.605647 4.789937 4.649580 31 C 5.537869 1.354906 4.061305 3.675030 3.639861 32 H 8.034114 6.901152 6.642078 4.721642 3.120891 33 H 6.760431 3.395809 4.802938 4.210774 2.135760 34 H 4.205368 4.773923 5.746113 0.972757 3.140716 35 H 2.828370 2.243372 6.199586 3.356156 4.131414 36 H 2.455134 7.140611 10.644111 6.096379 6.853008 37 H 4.420620 8.617425 11.419646 6.632834 7.269981 38 H 6.775505 10.720857 12.782147 8.052012 8.784325 39 H 7.120269 9.737904 9.944865 5.875573 7.462940 40 H 4.914759 7.351024 8.118760 3.696904 5.610839 41 H 6.586726 4.512665 2.588674 2.254840 3.700624 42 H 8.827159 4.507285 2.583996 5.982534 6.027947 43 H 7.275888 2.555011 4.507107 5.755971 5.383194 44 H 4.111774 2.295064 6.112468 3.357627 2.080643 45 H 3.526811 3.830496 6.738974 2.718772 2.043214 46 H 4.207038 4.674915 5.559631 2.566788 5.119152 47 H 3.479350 4.404848 6.604565 3.910223 5.938444 48 H 4.615471 3.536414 4.889419 3.290643 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436809 6.405692 0.000000 9 N 9.177424 11.272425 7.630927 0.000000 10 C 1.319218 1.359549 5.720184 9.960044 0.000000 11 C 2.202878 1.318052 5.640457 11.334972 2.086254 12 C 2.428616 3.600623 3.343671 10.006067 3.468297 13 C 3.282240 4.354645 2.974707 10.029492 4.250828 14 C 4.603911 5.853076 2.480030 10.054716 5.700594 15 C 5.696967 6.841715 3.169469 10.357605 6.707052 16 C 4.717209 6.410199 1.300509 8.887025 5.976552 17 C 6.056541 8.053293 2.307886 7.753946 7.374222 18 C 5.254227 7.365544 1.381110 6.861773 6.557975 19 C 8.247669 10.397980 6.490366 1.157463 9.113785 20 C 5.635978 7.865959 2.466337 5.387514 6.860038 21 C 6.546174 8.797810 3.730684 4.830940 7.734436 22 C 7.268091 9.521962 4.876205 3.507834 8.350110 23 C 7.186994 9.399065 5.083942 2.596179 8.171426 24 C 6.365335 8.529332 4.251003 3.510837 7.343784 25 C 5.534550 7.720372 2.869712 4.834514 6.643735 26 C 3.992315 4.266895 4.441659 11.393027 4.587092 27 C 4.337160 4.297055 5.230355 11.618137 4.655453 28 C 5.409013 4.840132 6.579272 12.950007 5.483270 29 C 6.104367 5.325977 7.232528 14.005819 6.175509 30 C 5.864747 5.297527 6.688166 13.827656 6.123243 31 C 4.876347 4.788331 5.350246 12.582646 5.378708 32 H 2.098565 2.150842 6.344183 9.674564 1.080385 33 H 3.230979 2.148501 6.123949 12.272588 3.147721 34 H 3.130880 4.877374 2.023056 8.196992 4.237145 35 H 5.105588 6.117026 3.321579 10.946897 6.145491 36 H 6.932623 8.954748 3.349821 7.703172 8.239682 37 H 6.911698 9.119112 4.066203 5.637297 8.128193 38 H 8.099686 10.338045 5.836170 3.483492 9.153912 39 H 6.624395 8.674180 4.894677 3.489132 7.477788 40 H 5.118942 7.192565 2.519457 5.651795 6.197604 41 H 4.123089 4.345931 5.001584 10.847170 4.440241 42 H 7.042414 6.034607 8.308231 15.017952 6.986525 43 H 6.661950 5.989373 7.432216 14.714598 6.902757 44 H 3.259392 3.979994 4.039773 10.911119 4.128403 45 H 2.504562 4.191965 2.723081 9.139582 3.742409 46 H 5.560762 6.838814 2.974297 9.622602 6.552438 47 H 6.609013 7.846259 3.468904 10.533246 7.683285 48 H 6.028159 6.827839 4.174227 11.317483 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822708 3.914671 2.549686 1.534522 0.000000 16 C 5.430869 2.956596 2.519849 1.506411 2.483348 17 C 7.213143 4.763335 4.814481 3.913881 4.678567 18 C 6.663066 4.352669 4.273820 3.671171 4.347921 19 C 10.375009 8.932741 8.948889 8.928046 9.261674 20 C 7.379220 5.329544 5.293729 4.938770 5.480238 21 C 8.365616 6.359029 6.528089 6.144454 6.770243 22 C 9.247344 7.439746 7.599396 7.344421 7.884476 23 C 9.247064 7.634382 7.638515 7.541371 7.924501 24 C 8.364055 6.803386 6.618801 6.603728 6.863866 25 C 7.384363 5.606190 5.361126 5.240571 5.553008 26 C 3.205698 2.504699 1.524033 2.531523 3.010242 27 C 3.563766 3.561936 2.535709 3.626289 3.682861 28 C 4.200000 4.691984 3.806509 4.772755 4.695391 29 C 4.524835 5.047552 4.346576 5.123205 5.149157 30 C 4.242792 4.364587 3.842772 4.415539 4.690377 31 C 3.589838 3.090095 2.554055 3.111794 3.649892 32 H 3.129051 4.453272 5.177144 6.603828 7.549705 33 H 1.081621 2.862441 3.524228 4.819367 5.837316 34 H 4.268227 2.617538 1.931585 2.542248 3.114034 35 H 4.899234 2.769260 2.166084 1.093398 2.161026 36 H 8.139355 5.721736 5.872915 4.949941 5.678915 37 H 8.602125 6.501584 6.806668 6.302926 7.046976 38 H 10.085917 8.298521 8.558916 8.276395 8.866781 39 H 8.617425 7.270632 6.970661 7.085672 7.207300 40 H 6.830951 5.126492 4.649489 4.615092 4.773669 41 H 3.850614 3.808927 2.735909 3.877729 3.826516 42 H 5.347978 6.092031 5.429414 6.175789 6.119878 43 H 4.909750 5.041608 4.687471 5.084966 5.407189 44 H 2.750826 1.091679 2.187205 2.820510 4.242217 45 H 3.314891 1.091709 2.179466 2.760032 4.183188 46 H 5.977159 4.191802 2.764449 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937291 3.764350 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237674 5.764882 10.338647 6.787227 27 C 4.890996 7.260246 6.598828 10.626963 7.436416 28 C 6.141498 8.544426 7.948745 11.976802 8.818224 29 C 6.575618 8.973490 8.566964 12.993195 9.585392 30 C 5.852705 8.172987 7.947437 12.766190 9.097028 31 C 4.503403 6.807094 6.584410 11.502306 7.754228 32 H 6.765168 7.987424 7.079932 8.921692 7.171889 33 H 5.695449 7.607682 7.195571 11.282159 8.062638 34 H 2.528597 4.285037 3.268253 7.144370 3.860613 35 H 2.120205 4.255057 4.326945 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738427 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672975 3.405275 40 H 3.772193 4.022553 2.682771 4.600787 2.148847 41 H 4.930734 7.192732 6.354898 9.899631 7.007735 42 H 7.641418 10.040516 9.645605 14.019811 10.659512 43 H 6.483964 8.708282 8.626725 13.635174 9.850059 44 H 3.354173 5.081557 4.947951 9.821572 6.066602 45 H 2.562941 3.917239 3.497400 8.054338 4.422366 46 H 2.755918 4.794812 4.180333 8.563335 5.076356 47 H 2.696831 4.495048 4.398514 9.429387 5.584026 48 H 3.437351 5.711748 5.402552 10.237565 6.526034 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095302 9.064660 7.974337 6.757390 27 C 8.753696 9.675563 9.449542 8.246398 7.150929 28 C 10.135480 11.061967 10.819596 9.598900 8.523070 29 C 10.860859 11.886315 11.773402 10.611628 9.455954 30 C 10.304108 11.426250 11.474090 10.408325 9.168024 31 C 8.939535 10.082260 10.184389 9.166560 7.897608 32 H 7.961475 8.409813 8.122313 7.342176 6.832966 33 H 9.074357 10.042600 10.102556 9.204833 8.143712 34 H 5.179025 6.061212 5.892628 4.777440 3.602339 35 H 6.795756 8.068047 8.396392 7.547400 6.171039 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346648 9.153982 8.794084 7.535899 6.541439 42 H 11.940598 12.956673 12.818193 11.637398 10.501588 43 H 11.006192 12.180327 12.314499 11.298474 10.026337 44 H 7.009813 8.170419 8.493578 7.737313 6.503316 45 H 5.354460 6.448467 6.740262 6.029043 4.845161 46 H 6.433730 7.419227 7.289217 6.132045 4.900407 47 H 6.785129 7.937617 8.078458 7.110161 5.798201 48 H 7.830436 8.931647 8.923165 7.811634 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489726 6.288523 7.070884 7.125304 33 H 3.023674 3.474716 3.842821 3.850818 3.438837 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061894 36 H 7.288566 8.333960 9.611413 10.006656 9.159549 37 H 8.325752 9.173684 10.536573 11.145128 10.464842 38 H 10.067714 10.692661 12.078858 12.871391 12.364746 39 H 8.215992 8.306821 9.612524 10.720252 10.656618 40 H 5.950238 6.228659 7.581872 8.567253 8.372355 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015153 45 H 3.456323 4.470864 5.686729 6.108036 5.410789 46 H 3.350497 3.703010 4.814117 5.530149 5.300857 47 H 4.011207 4.738129 5.668113 6.001973 5.446017 48 H 2.670069 3.182462 3.949120 4.294566 3.925147 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436630 4.862868 4.853632 0.000000 35 H 2.791646 7.124064 4.752218 3.541859 0.000000 36 H 7.798280 8.806810 8.537967 5.323983 5.198300 37 H 9.082766 8.425525 9.243028 5.706019 6.799969 38 H 11.007774 9.174149 10.884091 7.083649 8.937506 39 H 9.486282 7.381286 9.486256 5.055283 8.092459 40 H 7.157350 6.448651 7.553544 2.814667 5.629188 41 H 3.371398 5.128037 4.042762 3.179069 4.515195 42 H 3.388392 7.834752 4.611954 6.934998 6.025917 43 H 2.133654 7.924423 3.976080 6.558098 4.528855 44 H 2.785121 5.162858 2.717450 3.615219 2.595564 45 H 4.093635 4.587896 3.808335 2.507205 3.089909 46 H 4.294051 7.284420 6.152547 2.665257 3.062199 47 H 4.448207 8.523813 6.767989 3.942100 2.518464 48 H 3.120799 7.771668 5.644168 3.757221 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879646 10.194108 7.491468 5.571790 42 H 11.069006 12.228270 13.945847 11.707564 9.593781 43 H 9.642463 11.080597 13.085189 11.601518 9.275505 44 H 5.970083 7.005070 8.972221 8.267463 6.075592 45 H 4.825265 5.458174 7.269073 6.604312 4.537415 46 H 5.807175 6.869186 8.447700 6.360271 4.012963 47 H 5.387665 6.975018 8.873102 7.526493 5.129249 48 H 6.709970 8.108905 9.924252 8.078635 5.685068 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941254 4.488307 0.000000 45 H 4.550864 7.162898 6.057594 1.779488 0.000000 46 H 3.532088 6.495016 6.137262 4.755938 4.368288 47 H 4.903764 6.924682 6.030559 4.929585 4.843700 48 H 3.521081 5.198983 4.637146 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244171140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000021 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1361 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2382 2212. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 -0.000004360 -0.000002126 2 9 -0.000001244 -0.000001865 -0.000000558 3 9 0.000001959 0.000004367 0.000001543 4 8 0.000000729 0.000001189 0.000000398 5 7 -0.000002918 0.000001097 0.000001363 6 7 -0.000002854 0.000001737 0.000001714 7 7 -0.000004159 0.000003181 0.000002855 8 7 0.000000784 -0.000001489 -0.000000646 9 7 0.000001292 0.000001610 0.000000467 10 6 -0.000003755 0.000003430 0.000002847 11 6 -0.000003764 0.000001985 0.000002083 12 6 -0.000001974 -0.000000399 0.000000403 13 6 -0.000000089 -0.000000018 0.000000179 14 6 0.000001068 -0.000001477 -0.000001088 15 6 0.000002831 -0.000001203 -0.000001444 16 6 0.000000616 -0.000002273 -0.000001231 17 6 0.000000178 -0.000003937 -0.000001844 18 6 0.000000500 -0.000002236 -0.000001412 19 6 0.000001333 0.000000828 0.000000310 20 6 0.000000539 -0.000001416 -0.000000871 21 6 -0.000000174 -0.000002153 -0.000001221 22 6 -0.000000237 -0.000001278 -0.000000596 23 6 0.000000900 0.000000187 -0.000000218 24 6 0.000001645 0.000000974 -0.000000418 25 6 0.000001403 0.000000188 -0.000000402 26 6 0.000000237 0.000000644 0.000000236 27 6 0.000001136 0.000002200 0.000000737 28 6 0.000001098 0.000002864 0.000000955 29 6 0.000000578 0.000001826 0.000000735 30 6 -0.000000181 0.000000219 0.000000167 31 6 -0.000000461 -0.000000271 -0.000000174 32 1 -0.000004088 0.000004228 0.000003322 33 1 -0.000003537 0.000001393 0.000001774 34 1 0.000000663 0.000000907 0.000000132 35 1 0.000000308 -0.000002510 -0.000001350 36 1 -0.000000238 -0.000004882 -0.000002332 37 1 -0.000000814 -0.000003429 -0.000001399 38 1 -0.000000517 -0.000002033 -0.000000749 39 1 0.000002446 0.000002131 0.000000363 40 1 0.000002085 0.000000739 -0.000000185 41 1 0.000001497 0.000003046 0.000001047 42 1 0.000000704 0.000002326 0.000000958 43 1 -0.000000768 -0.000000594 -0.000000034 44 1 -0.000002655 -0.000001308 0.000000159 45 1 -0.000002260 -0.000000831 0.000000273 46 1 0.000003536 -0.000000222 -0.000001139 47 1 0.000003553 -0.000002300 -0.000002205 48 1 0.000003153 -0.000000812 -0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004882 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000117 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 83 DE= 1.68D-11 DEPred=-1.96D-11 R=-8.58D-01 Trust test=-8.58D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00147 0.00288 0.00394 0.00547 0.00711 Eigenvalues --- 0.00966 0.01020 0.01300 0.01461 0.01642 Eigenvalues --- 0.01706 0.01821 0.01927 0.02091 0.02102 Eigenvalues --- 0.02152 0.02162 0.02192 0.02199 0.02202 Eigenvalues --- 0.02209 0.02222 0.02227 0.02230 0.02238 Eigenvalues --- 0.02262 0.02265 0.02286 0.02299 0.02481 Eigenvalues --- 0.02487 0.02764 0.02952 0.03564 0.04617 Eigenvalues --- 0.04931 0.05016 0.05338 0.05549 0.05595 Eigenvalues --- 0.05684 0.05978 0.06511 0.06973 0.07000 Eigenvalues --- 0.07966 0.08220 0.08642 0.09492 0.12711 Eigenvalues --- 0.14565 0.15348 0.15886 0.15961 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16023 0.16048 0.16097 0.16815 0.17359 Eigenvalues --- 0.18891 0.19716 0.21901 0.21984 0.22046 Eigenvalues --- 0.22744 0.22962 0.23428 0.23739 0.24085 Eigenvalues --- 0.24627 0.24823 0.24925 0.24971 0.25006 Eigenvalues --- 0.25302 0.25883 0.26054 0.27190 0.28368 Eigenvalues --- 0.28907 0.29512 0.29704 0.31004 0.32517 Eigenvalues --- 0.33264 0.33521 0.33892 0.34513 0.34608 Eigenvalues --- 0.34721 0.34776 0.35015 0.35394 0.35489 Eigenvalues --- 0.35514 0.35546 0.35579 0.35604 0.35758 Eigenvalues --- 0.35795 0.35952 0.36277 0.36327 0.37049 Eigenvalues --- 0.38899 0.39224 0.40448 0.42526 0.42962 Eigenvalues --- 0.43287 0.43942 0.45824 0.45890 0.46662 Eigenvalues --- 0.46952 0.47175 0.47467 0.47764 0.47927 Eigenvalues --- 0.48246 0.49169 0.49983 0.50853 0.52557 Eigenvalues --- 0.53614 0.53954 0.54461 0.56811 0.59902 Eigenvalues --- 0.64986 0.67718 1.30147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.46031499D-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= 1.47149739D-03 Quartic linear search produced a step of -0.63498. Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 -0.00000 0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 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0.00384 D101 -3.10694 0.00000 -0.00000 0.00000 -0.00000 -3.10695 D102 0.02440 0.00000 -0.00000 0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 -0.00000 0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.978761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964129 7.929895 6.648863 2 9 0 -2.037565 10.789947 2.893236 3 9 0 2.327128 9.578278 -0.075651 4 8 0 1.106917 8.410585 4.411563 5 7 0 1.141271 11.148657 5.065998 6 7 0 2.166219 10.869284 5.895496 7 7 0 2.746639 12.497960 4.439408 8 7 0 -0.478322 7.356339 6.487914 9 7 0 3.707281 4.247088 12.059658 10 6 0 3.101885 11.703071 5.483595 11 6 0 1.508021 12.114904 4.202016 12 6 0 -0.087004 10.386174 5.128835 13 6 0 -0.047949 9.169271 4.169089 14 6 0 -1.327995 8.296893 4.356258 15 6 0 -1.292889 7.067523 3.438558 16 6 0 -1.457415 7.850991 5.789330 17 6 0 -2.195862 7.247624 8.025632 18 6 0 -0.874423 7.014058 7.765965 19 6 0 2.936638 4.718731 11.336205 20 6 0 0.109126 6.433436 8.698338 21 6 0 -0.140619 6.390730 10.075608 22 6 0 0.781065 5.827116 10.943561 23 6 0 1.976460 5.303343 10.438322 24 6 0 2.241973 5.350243 9.066015 25 6 0 1.311260 5.912908 8.205224 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161507 9.374755 1.949897 28 6 0 1.245190 9.874598 0.659130 29 6 0 0.256635 10.669370 0.100962 30 6 0 -0.860705 10.970378 0.873283 31 6 0 -0.943754 10.468666 2.161030 32 1 0 4.072741 11.744219 5.955801 33 1 0 0.845891 12.498916 3.437802 34 1 0 1.017191 8.018934 5.297461 35 1 0 -2.197838 8.911698 4.109466 36 1 0 -2.752775 7.038174 8.926548 37 1 0 -1.053545 6.817886 10.477046 38 1 0 0.587990 5.797013 12.009902 39 1 0 3.171692 4.944693 8.683191 40 1 0 1.506378 5.947847 7.139674 41 1 0 1.959975 8.766580 2.354900 42 1 0 0.366799 11.039901 -0.910996 43 1 0 -1.666936 11.587406 0.494325 44 1 0 -0.928729 11.038033 4.887293 45 1 0 -0.183381 10.043575 6.160903 46 1 0 -0.398678 6.477197 3.647638 47 1 0 -2.175097 6.444813 3.602894 48 1 0 -1.273753 7.373831 2.390216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810733 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670117 4.225452 4.794529 0.000000 5 N 5.451623 3.867113 5.505352 2.815405 0.000000 6 N 5.960540 5.166397 6.111234 3.060945 1.347826 7 N 7.639488 5.310044 5.393171 4.404101 2.188708 8 N 2.556190 5.209857 7.475824 2.817029 4.361949 9 N 9.345987 12.642609 13.326369 9.087902 10.155163 10 C 7.238179 5.827324 6.001683 3.996201 2.079849 11 C 6.595566 4.004946 5.040222 3.731860 1.347073 12 C 4.076965 2.994265 5.793737 2.417205 1.447061 13 C 4.023610 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885889 2.438192 3.838432 15 C 3.720590 3.835148 5.635430 2.917126 5.022883 16 C 1.736436 4.166701 7.190569 2.964318 4.260396 17 C 1.717912 6.238157 9.566617 5.032129 5.925702 18 C 2.540383 6.273255 8.849637 4.138600 5.333643 19 C 8.191569 11.527623 12.418420 8.057812 9.158754 20 C 3.985552 7.568796 9.580837 4.825054 6.040904 21 C 4.699342 8.633539 10.922376 6.141463 7.026899 22 C 6.073926 9.868237 11.742425 7.031891 7.936894 23 C 6.757824 10.155961 11.355248 6.836145 7.982925 24 C 6.292911 9.274051 10.072417 5.684890 7.129746 25 C 4.976891 7.950935 9.112619 4.546649 6.107103 26 C 5.236913 2.371300 3.619019 2.351410 2.971909 27 C 6.417848 3.623081 2.345834 2.644315 3.585697 28 C 7.574770 4.074994 1.341005 4.030286 4.588520 29 C 7.794424 3.615893 2.347044 4.940280 5.065952 30 C 6.857569 2.344731 3.605647 4.789937 4.649575 31 C 5.537863 1.354906 4.061304 3.675030 3.639856 32 H 8.034111 6.901143 6.642054 4.721642 3.120891 33 H 6.760408 3.395799 4.802972 4.210796 2.135760 34 H 4.205368 4.773923 5.746113 0.972757 3.140722 35 H 2.828370 2.243373 6.199585 3.356156 4.131414 36 H 2.455134 7.140601 10.644112 6.096378 6.852992 37 H 4.420620 8.617409 11.419637 6.632826 7.269954 38 H 6.775505 10.720846 12.782142 8.052006 8.784305 39 H 7.120268 9.737912 9.944883 5.875586 7.462966 40 H 4.914757 7.351034 8.118779 3.696923 5.610869 41 H 6.586726 4.512665 2.588674 2.254839 3.700624 42 H 8.827156 4.507285 2.583996 5.982534 6.027942 43 H 7.275881 2.555011 4.507107 5.755971 5.383189 44 H 4.111752 2.295066 6.112471 3.357627 2.080642 45 H 3.526798 3.830499 6.738973 2.718771 2.043215 46 H 4.207045 4.674921 5.559639 2.566785 5.119152 47 H 3.479364 4.404852 6.604568 3.910220 5.938444 48 H 4.615479 3.536423 4.889420 3.290636 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436816 6.405702 0.000000 9 N 9.177431 11.272441 7.630926 0.000000 10 C 1.319218 1.359549 5.720194 9.960060 0.000000 11 C 2.202878 1.318052 5.640463 11.334982 2.086254 12 C 2.428617 3.600622 3.343670 10.006063 3.468298 13 C 3.282235 4.354649 2.974708 10.029492 4.250827 14 C 4.603909 5.853078 2.480029 10.054715 5.700595 15 C 5.696961 6.841721 3.169465 10.357602 6.707051 16 C 4.717212 6.410201 1.300509 8.887025 5.976555 17 C 6.056538 8.053282 2.307886 7.753945 7.374218 18 C 5.254229 7.365545 1.381110 6.861773 6.557979 19 C 8.247676 10.397996 6.490366 1.157463 9.113800 20 C 5.635983 7.865965 2.466337 5.387514 6.860047 21 C 6.546166 8.797800 3.730683 4.830941 7.734429 22 C 7.268085 9.521956 4.876204 3.507834 8.350107 23 C 7.187000 9.399078 5.083942 2.596179 8.171440 24 C 6.365355 8.529363 4.251003 3.510837 7.343814 25 C 5.534570 7.720402 2.869713 4.834515 6.643764 26 C 3.992303 4.266895 4.441661 11.393028 4.587084 27 C 4.337144 4.297060 5.230357 11.618141 4.655443 28 C 5.408995 4.840133 6.579274 12.950012 5.483256 29 C 6.104351 5.325972 7.232530 14.005822 6.175493 30 C 5.864735 5.297517 6.688167 13.827657 6.123229 31 C 4.876337 4.788323 5.350246 12.582647 5.378698 32 H 2.098565 2.150842 6.344194 9.674585 1.080385 33 H 3.230979 2.148501 6.123955 12.272596 3.147721 34 H 3.130880 4.877389 2.023059 8.196994 4.237153 35 H 5.105589 6.117025 3.321580 10.946898 6.145491 36 H 6.932617 8.954733 3.349821 7.703172 8.239675 37 H 6.911679 9.119085 4.066200 5.637298 8.128173 38 H 8.099673 10.338029 5.836169 3.483492 9.153900 39 H 6.624425 8.674227 4.894679 3.489132 7.477832 40 H 5.118975 7.192612 2.519459 5.651796 6.197648 41 H 4.123072 4.345942 5.001587 10.847175 4.440233 42 H 7.042397 6.034600 8.308233 15.017956 6.986507 43 H 6.661939 5.989360 7.432217 14.714598 6.902742 44 H 3.259395 3.979990 4.039768 10.911111 4.128402 45 H 2.504567 4.191965 2.723079 9.139574 3.742412 46 H 5.560755 6.838824 2.974291 9.622597 6.552438 47 H 6.609009 7.846263 3.468901 10.533244 7.683285 48 H 6.028149 6.827843 4.174224 11.317478 6.888942 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331499 1.550319 0.000000 14 C 4.758570 2.549908 1.560318 0.000000 15 C 5.822716 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956592 2.519848 1.506411 2.483349 17 C 7.213128 4.763320 4.814476 3.913881 4.678573 18 C 6.663063 4.352661 4.273817 3.671171 4.347922 19 C 10.375017 8.932736 8.948889 8.928046 9.261671 20 C 7.379221 5.329537 5.293728 4.938770 5.480237 21 C 8.365601 6.359011 6.528081 6.144452 6.770245 22 C 9.247333 7.439731 7.599390 7.344419 7.884476 23 C 9.247071 7.634377 7.638515 7.541370 7.924498 24 C 8.364079 6.803391 6.618806 6.603729 6.863860 25 C 7.384386 5.606196 5.361132 5.240572 5.553002 26 C 3.205704 2.504700 1.524033 2.531523 3.010245 27 C 3.563780 3.561936 2.535709 3.626290 3.682864 28 C 4.200011 4.691984 3.806509 4.772755 4.695396 29 C 4.524840 5.047552 4.346576 5.123206 5.149162 30 C 4.242789 4.364588 3.842772 4.415540 4.690383 31 C 3.589836 3.090096 2.554055 3.111795 3.649897 32 H 3.129051 4.453273 5.177141 6.603828 7.549701 33 H 1.081621 2.862440 3.524241 4.819372 5.837330 34 H 4.268241 2.617538 1.931585 2.542247 3.114028 35 H 4.899233 2.769262 2.166084 1.093398 2.161026 36 H 8.139335 5.721719 5.872910 4.949941 5.678922 37 H 8.602094 6.501558 6.806655 6.302923 7.046979 38 H 10.085896 8.298500 8.558907 8.276392 8.866783 39 H 8.617463 7.270644 6.970671 7.085674 7.207292 40 H 6.830990 5.126509 4.649503 4.615094 4.773660 41 H 3.850633 3.808926 2.735909 3.877729 3.826517 42 H 5.347982 6.092031 5.429414 6.175790 6.119884 43 H 4.909743 5.041609 4.687472 5.084967 5.407196 44 H 2.750819 1.091679 2.187205 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760033 4.183187 46 H 5.977171 4.191800 2.764450 2.162653 1.091702 47 H 6.787801 4.714124 3.502572 2.171484 1.092275 48 H 5.787802 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538581 4.937290 3.764350 2.456650 2.420234 25 C 4.154308 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237671 5.764881 10.338648 6.787227 27 C 4.890997 7.260246 6.598829 10.626967 7.436418 28 C 6.141499 8.544425 7.948746 11.976806 8.818226 29 C 6.575618 8.973488 8.566963 12.993198 9.585393 30 C 5.852705 8.172983 7.947435 12.766191 9.097027 31 C 4.503403 6.807089 6.584408 11.502306 7.754227 32 H 6.765172 7.987425 7.079940 8.921712 7.171901 33 H 5.695447 7.607662 7.195564 11.282166 8.062637 34 H 2.528599 4.285037 3.268255 7.144372 3.860615 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738429 2.724065 4.589790 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772195 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192733 6.354901 9.899636 7.007739 42 H 7.641418 10.040514 9.645605 14.019814 10.659513 43 H 6.483963 8.708276 8.626723 13.635174 9.850058 44 H 3.354164 5.081536 4.947937 9.821564 6.066591 45 H 2.562938 3.917223 3.497390 8.054329 4.422356 46 H 2.755917 4.794817 4.180331 8.563329 5.076352 47 H 2.696833 4.495059 4.398517 9.429385 5.584027 48 H 3.437351 5.711753 5.402552 10.237561 6.526032 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043969 9.095297 9.064661 7.974344 6.757398 27 C 8.753692 9.675560 9.449545 8.246407 7.150939 28 C 10.135476 11.061964 10.819599 9.598911 8.523080 29 C 10.860853 11.886311 11.773404 10.611637 9.455963 30 C 10.304101 11.426244 11.474091 10.408332 9.168031 31 C 8.939527 10.082254 10.184389 9.166566 7.897614 32 H 7.961474 8.409815 8.122332 7.342211 6.832999 33 H 9.074338 10.042586 10.102561 9.204855 8.143733 34 H 5.179022 6.061210 5.892630 4.777447 3.602348 35 H 6.795755 8.068045 8.396392 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346645 9.153981 8.794088 7.535910 6.541450 42 H 11.940592 12.956669 12.818195 11.637407 10.501597 43 H 11.006184 12.180319 12.314498 11.298480 10.026343 44 H 7.009791 8.170400 8.493569 7.737314 6.503317 45 H 5.354439 6.448448 6.740253 6.029044 4.845163 46 H 6.433730 7.419225 7.289212 6.132037 4.900398 47 H 6.785135 7.937622 8.078457 7.110154 5.798194 48 H 7.830436 8.931646 8.923161 7.811627 6.529234 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559445 5.489710 6.288502 7.070863 7.125286 33 H 3.023692 3.474746 3.842852 3.850839 3.438846 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288562 8.333958 9.611411 10.006652 9.159543 37 H 8.325740 9.173674 10.536563 11.145116 10.464829 38 H 10.067705 10.692654 12.078851 12.871383 12.364736 39 H 8.216005 8.306837 9.612540 10.720267 10.656630 40 H 5.950253 6.228677 7.581889 8.567269 8.372368 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944690 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350503 3.703017 4.814127 5.530159 5.300867 47 H 4.011209 4.738131 5.668116 6.001977 5.446021 48 H 2.670071 3.182462 3.949123 4.294572 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418142 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862874 4.853650 0.000000 35 H 2.791645 7.124064 4.752216 3.541860 0.000000 36 H 7.798274 8.806808 8.537941 5.323983 5.198300 37 H 9.082752 8.425510 9.242993 5.706011 6.799965 38 H 11.007764 9.174142 10.884067 7.083644 8.937504 39 H 9.486293 7.381335 9.486293 5.055294 8.092462 40 H 7.157363 6.448697 7.553582 2.814686 5.629191 41 H 3.371398 5.128021 4.042796 3.179069 4.515193 42 H 3.388392 7.834729 4.611974 6.934997 6.025915 43 H 2.133653 7.924406 3.976080 6.558098 4.528854 44 H 2.785124 5.162859 2.717440 3.615218 2.595564 45 H 4.093637 4.587900 3.808331 2.507204 3.089915 46 H 4.294058 7.284416 6.152568 2.665249 3.062199 47 H 4.448211 8.523812 6.767998 3.942096 2.518463 48 H 3.120806 7.771659 5.644185 3.757213 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269459 8.879638 10.194103 7.491485 5.571810 42 H 11.069003 12.228258 13.945838 11.707579 9.593797 43 H 9.642455 11.080582 13.085177 11.601530 9.275517 44 H 5.970059 7.005039 8.972196 8.267472 6.075604 45 H 4.825247 5.458144 7.269050 6.604320 4.537429 46 H 5.807182 6.869188 8.447700 6.360260 4.012950 47 H 5.387679 6.975029 8.873110 7.526482 5.129235 48 H 6.709977 8.108907 9.924253 8.078627 5.685060 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550862 7.162899 6.057596 1.779488 0.000000 46 H 3.532093 6.495026 6.137271 4.755936 4.368284 47 H 4.903765 6.924686 6.030563 4.929583 4.843701 48 H 3.521078 5.198989 4.637156 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244737790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000008 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1362 733. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000004348 -0.000002116 2 9 -0.000001214 -0.000001895 -0.000000573 3 9 0.000001969 0.000004365 0.000001542 4 8 0.000000739 0.000001274 0.000000421 5 7 -0.000002877 0.000001108 0.000001386 6 7 -0.000003114 0.000002178 0.000002050 7 7 -0.000004103 0.000003184 0.000002730 8 7 0.000000794 -0.000001288 -0.000000917 9 7 0.000001236 0.000001579 0.000000372 10 6 -0.000003808 0.000003267 0.000002803 11 6 -0.000003521 0.000001737 0.000001894 12 6 -0.000002012 -0.000000392 0.000000468 13 6 -0.000000024 0.000000010 0.000000007 14 6 0.000000933 -0.000001571 -0.000001046 15 6 0.000002909 -0.000001211 -0.000001478 16 6 0.000000598 -0.000002246 -0.000001280 17 6 0.000000007 -0.000003937 -0.000001938 18 6 0.000000434 -0.000002252 -0.000001224 19 6 0.000000980 0.000001104 0.000000041 20 6 0.000000630 -0.000001428 -0.000000898 21 6 -0.000000102 -0.000002232 -0.000000974 22 6 0.000000151 -0.000001512 -0.000000767 23 6 0.000000967 0.000000129 -0.000000185 24 6 0.000001653 0.000000956 0.000000119 25 6 0.000001561 0.000000142 -0.000000349 26 6 0.000000238 0.000000633 0.000000236 27 6 0.000001022 0.000002270 0.000000817 28 6 0.000001172 0.000002812 0.000001017 29 6 0.000000563 0.000001828 0.000000705 30 6 -0.000000283 0.000000216 0.000000197 31 6 -0.000000379 -0.000000350 -0.000000017 32 1 -0.000004113 0.000004296 0.000003359 33 1 -0.000003511 0.000001294 0.000001697 34 1 0.000000703 0.000000893 0.000000215 35 1 0.000000314 -0.000002512 -0.000001325 36 1 -0.000000250 -0.000004926 -0.000002327 37 1 -0.000000892 -0.000003443 -0.000001419 38 1 -0.000000565 -0.000002055 -0.000000877 39 1 0.000002343 0.000002217 0.000000351 40 1 0.000002086 0.000000793 -0.000000262 41 1 0.000001515 0.000003075 0.000001031 42 1 0.000000696 0.000002324 0.000000917 43 1 -0.000000775 -0.000000607 -0.000000069 44 1 -0.000002654 -0.000001299 0.000000155 45 1 -0.000002208 -0.000000836 0.000000216 46 1 0.000003473 -0.000000211 -0.000001166 47 1 0.000003533 -0.000002325 -0.000002200 48 1 0.000003141 -0.000000808 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000087 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 84 DE= -1.86D-11 DEPred=-3.98D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00131 0.00207 0.00295 0.00416 0.00695 Eigenvalues --- 0.01026 0.01129 0.01298 0.01459 0.01648 Eigenvalues --- 0.01714 0.01831 0.01945 0.02100 0.02111 Eigenvalues --- 0.02152 0.02162 0.02192 0.02201 0.02203 Eigenvalues --- 0.02209 0.02223 0.02225 0.02229 0.02237 Eigenvalues --- 0.02261 0.02273 0.02284 0.02301 0.02473 Eigenvalues --- 0.02487 0.02823 0.02984 0.03568 0.04587 Eigenvalues --- 0.04948 0.05172 0.05332 0.05576 0.05653 Eigenvalues --- 0.05680 0.05985 0.06506 0.06919 0.07717 Eigenvalues --- 0.08013 0.08220 0.08611 0.09572 0.12934 Eigenvalues --- 0.15326 0.15433 0.15879 0.15969 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16033 0.16060 0.16099 0.16832 0.17900 Eigenvalues --- 0.18848 0.19960 0.21926 0.22008 0.22086 Eigenvalues --- 0.22832 0.22973 0.23449 0.23733 0.24118 Eigenvalues --- 0.24620 0.24830 0.24979 0.24987 0.24993 Eigenvalues --- 0.25259 0.25943 0.26124 0.27569 0.28364 Eigenvalues --- 0.28945 0.29590 0.29761 0.31002 0.32758 Eigenvalues --- 0.33301 0.33669 0.34071 0.34524 0.34632 Eigenvalues --- 0.34721 0.34784 0.35020 0.35408 0.35489 Eigenvalues --- 0.35514 0.35549 0.35579 0.35604 0.35756 Eigenvalues --- 0.35792 0.35955 0.36288 0.36386 0.37199 Eigenvalues --- 0.39021 0.39370 0.40388 0.42507 0.42970 Eigenvalues --- 0.43257 0.44162 0.45825 0.46023 0.46692 Eigenvalues --- 0.46963 0.47404 0.47524 0.47812 0.47952 Eigenvalues --- 0.48280 0.49242 0.50172 0.50923 0.52707 Eigenvalues --- 0.53657 0.53974 0.54526 0.57007 0.60017 Eigenvalues --- 0.65045 0.68358 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.66438205D-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: 0.71885 0.28115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 -0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 -0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 -0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 -0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 -0.00000 -0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 -0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 0.00000 -0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 -0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 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A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 -0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A78 2.07842 -0.00000 -0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 0.00000 -0.00000 0.00000 0.00000 2.12536 A80 2.07940 0.00000 0.00000 -0.00000 0.00000 2.07940 A81 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 -0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D2 3.12137 -0.00000 -0.00000 0.00000 0.00000 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 0.00000 0.00000 0.00001 0.00001 1.16887 D6 -0.95556 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.888916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929937 6.648880 2 9 0 -2.037573 10.789931 2.893221 3 9 0 2.327137 9.578274 -0.075644 4 8 0 1.106922 8.410605 4.411575 5 7 0 1.141256 11.148677 5.065995 6 7 0 2.166192 10.869324 5.895515 7 7 0 2.746630 12.497974 4.439404 8 7 0 -0.478319 7.356339 6.487916 9 7 0 3.707269 4.247029 12.059637 10 6 0 3.101863 11.703106 5.483611 11 6 0 1.508017 12.114908 4.201999 12 6 0 -0.087016 10.386190 5.128828 13 6 0 -0.047949 9.169280 4.169092 14 6 0 -1.327990 8.296894 4.356261 15 6 0 -1.292871 7.067518 3.438569 16 6 0 -1.457409 7.851002 5.789336 17 6 0 -2.195849 7.247662 8.025648 18 6 0 -0.874416 7.014072 7.765971 19 6 0 2.936630 4.718686 11.336189 20 6 0 0.109129 6.433437 8.698339 21 6 0 -0.140608 6.390733 10.075611 22 6 0 0.781072 5.827106 10.943558 23 6 0 1.976456 5.303314 10.438313 24 6 0 2.241962 5.350211 9.066004 25 6 0 1.311253 5.912890 8.205219 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161512 9.374757 1.949902 28 6 0 1.245196 9.874591 0.659131 29 6 0 0.256636 10.669352 0.100955 30 6 0 -0.860708 10.970357 0.873270 31 6 0 -0.943757 10.468654 2.161020 32 1 0 4.072710 11.744266 5.955832 33 1 0 0.845898 12.498903 3.437768 34 1 0 1.017192 8.018951 5.297471 35 1 0 -2.197836 8.911691 4.109463 36 1 0 -2.752759 7.038227 8.926568 37 1 0 -1.053526 6.817903 10.477055 38 1 0 0.588003 5.797005 12.009901 39 1 0 3.171672 4.944645 8.683174 40 1 0 1.506365 5.947826 7.139668 41 1 0 1.959984 8.766592 2.354912 42 1 0 0.366799 11.039877 -0.911006 43 1 0 -1.666944 11.587376 0.494305 44 1 0 -0.928744 11.038043 4.887278 45 1 0 -0.183396 10.043596 6.160898 46 1 0 -0.398657 6.477200 3.647657 47 1 0 -2.175076 6.444803 3.602905 48 1 0 -1.273732 7.373820 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810719 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670109 4.225452 4.794530 0.000000 5 N 5.451594 3.867118 5.505355 2.815400 0.000000 6 N 5.960504 5.166403 6.111257 3.060952 1.347826 7 N 7.639460 5.310056 5.393170 4.404088 2.188708 8 N 2.556190 5.209862 7.475822 2.817030 4.361962 9 N 9.345987 12.642625 13.326365 9.087905 10.155205 10 C 7.238144 5.827333 6.001702 3.996199 2.079849 11 C 6.595542 4.004957 5.040209 3.731844 1.347073 12 C 4.076939 2.994264 5.793738 2.417204 1.447061 13 C 4.023599 2.865826 4.881198 1.402894 2.477227 14 C 2.840363 2.976445 5.885888 2.438193 3.838432 15 C 3.720607 3.835146 5.635429 2.917127 5.022882 16 C 1.736436 4.166698 7.190567 2.964317 4.260393 17 C 1.717912 6.238150 9.566613 5.032122 5.925684 18 C 2.540383 6.273256 8.849634 4.138597 5.333645 19 C 8.191569 11.527638 12.418415 8.057815 9.158793 20 C 3.985553 7.568803 9.580833 4.825053 6.040919 21 C 4.699343 8.633548 10.922371 6.141459 7.026909 22 C 6.073927 9.868248 11.742420 7.031888 7.936914 23 C 6.757824 10.155974 11.355244 6.836147 7.982958 24 C 6.292911 9.274062 10.072414 5.684896 7.129785 25 C 4.976891 7.950942 9.112616 4.546654 6.107134 26 C 5.236905 2.371300 3.619019 2.351410 2.971912 27 C 6.417843 3.623081 2.345834 2.644316 3.585699 28 C 7.574766 4.074995 1.341005 4.030287 4.588524 29 C 7.794418 3.615893 2.347044 4.940280 5.065958 30 C 6.857561 2.344731 3.605647 4.789937 4.649581 31 C 5.537853 1.354906 4.061305 3.675030 3.639861 32 H 8.034073 6.901153 6.642082 4.721644 3.120891 33 H 6.760391 3.395810 4.802938 4.210774 2.135760 34 H 4.205358 4.773923 5.746113 0.972757 3.140725 35 H 2.828368 2.243371 6.199584 3.356157 4.131416 36 H 2.455134 7.140592 10.644107 6.096370 6.852968 37 H 4.420622 8.617418 11.419632 6.632819 7.269955 38 H 6.775506 10.720858 12.782136 8.052002 8.784322 39 H 7.120268 9.737924 9.944881 5.875596 7.463014 40 H 4.914757 7.351040 8.118778 3.696934 5.610906 41 H 6.586722 4.512665 2.588674 2.254840 3.700624 42 H 8.827150 4.507285 2.583996 5.982534 6.027948 43 H 7.275871 2.555011 4.507107 5.755971 5.383195 44 H 4.111727 2.295066 6.112470 3.357627 2.080644 45 H 3.526765 3.830496 6.738974 2.718771 2.043214 46 H 4.207061 4.674919 5.559639 2.566787 5.119152 47 H 3.479392 4.404849 6.604566 3.910222 5.938444 48 H 4.615495 3.536421 4.889417 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436828 6.405709 0.000000 9 N 9.177478 11.272483 7.630926 0.000000 10 C 1.319218 1.359549 5.720202 9.960106 0.000000 11 C 2.202878 1.318052 5.640473 11.335021 2.086253 12 C 2.428616 3.600623 3.343686 10.006099 3.468297 13 C 3.282241 4.354646 2.974714 10.029503 4.250829 14 C 4.603912 5.853077 2.480028 10.054712 5.700595 15 C 5.696966 6.841716 3.169452 10.357575 6.707052 16 C 4.717206 6.410196 1.300509 8.887024 5.976548 17 C 6.056509 8.053261 2.307886 7.753946 7.374189 18 C 5.254225 7.365542 1.381110 6.861773 6.557972 19 C 8.247718 10.398032 6.490365 1.157463 9.113840 20 C 5.635994 7.865974 2.466337 5.387514 6.860054 21 C 6.546167 8.797804 3.730684 4.830941 7.734428 22 C 7.268099 9.521970 4.876204 3.507835 8.350118 23 C 7.187035 9.399106 5.083942 2.596179 8.171471 24 C 6.365403 8.529398 4.251002 3.510836 7.343857 25 C 5.534609 7.720427 2.869711 4.834514 6.643796 26 C 3.992316 4.266897 4.441663 11.393036 4.587094 27 C 4.337162 4.297057 5.230357 11.618142 4.655456 28 C 5.409015 4.840135 6.579273 12.950012 5.483273 29 C 6.104369 5.325980 7.232530 14.005827 6.175512 30 C 5.864749 5.297529 6.688168 13.827666 6.123245 31 C 4.876348 4.788332 5.350249 12.582658 5.378710 32 H 2.098564 2.150842 6.344201 9.674634 1.080385 33 H 3.230979 2.148501 6.123963 12.272632 3.147720 34 H 3.130891 4.877384 2.023059 8.196999 4.237156 35 H 5.105591 6.117028 3.321581 10.946900 6.145493 36 H 6.932580 8.954706 3.349821 7.703173 8.239638 37 H 6.911664 9.119080 4.066203 5.637298 8.128157 38 H 8.099680 10.338040 5.836170 3.483493 9.153905 39 H 6.624488 8.674273 4.894677 3.489131 7.477891 40 H 5.119026 7.192643 2.519456 5.651795 6.197691 41 H 4.123091 4.345933 5.001585 10.847172 4.440243 42 H 7.042416 6.034610 8.308232 15.017959 6.986528 43 H 6.661952 5.989376 7.432219 14.714610 6.902759 44 H 3.259392 3.979995 4.039786 10.911151 4.128403 45 H 2.504560 4.191965 2.723100 9.139616 3.742408 46 H 5.560762 6.838816 2.974273 9.622562 6.552439 47 H 6.609013 7.846259 3.468885 10.533210 7.683285 48 H 6.028157 6.827840 4.174212 11.317451 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758568 2.549908 1.560319 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956591 2.519847 1.506410 2.483349 17 C 7.213113 4.763307 4.814469 3.913881 4.678580 18 C 6.663064 4.352667 4.273818 3.671170 4.347915 19 C 10.375052 8.932770 8.948899 8.928043 9.261646 20 C 7.379233 5.329554 5.293732 4.938768 5.480223 21 C 8.365612 6.359026 6.528084 6.144452 6.770234 22 C 9.247353 7.439752 7.599395 7.344418 7.884461 23 C 9.247100 7.634407 7.638523 7.541368 7.924476 24 C 8.364111 6.803424 6.618817 6.603725 6.863834 25 C 7.384410 5.606224 5.361141 5.240568 5.552979 26 C 3.205699 2.504700 1.524033 2.531523 3.010244 27 C 3.563767 3.561937 2.535709 3.626290 3.682863 28 C 4.200002 4.691984 3.806509 4.772755 4.695394 29 C 4.524837 5.047552 4.346576 5.123205 5.149160 30 C 4.242794 4.364587 3.842772 4.415539 4.690381 31 C 3.589840 3.090095 2.554055 3.111793 3.649895 32 H 3.129050 4.453272 5.177145 6.603829 7.549705 33 H 1.081621 2.862441 3.524229 4.819367 5.837318 34 H 4.268236 2.617544 1.931586 2.542245 3.114022 35 H 4.899236 2.769263 2.166085 1.093398 2.161026 36 H 8.139316 5.721702 5.872901 4.949941 5.678931 37 H 8.602098 6.501565 6.806656 6.302925 7.046976 38 H 10.085914 8.298520 8.558911 8.276392 8.866770 39 H 8.617502 7.270683 6.970684 7.085669 7.207261 40 H 6.831017 5.126540 4.649514 4.615088 4.773632 41 H 3.850614 3.808926 2.735909 3.877730 3.826517 42 H 5.347980 6.092031 5.429414 6.175789 6.119881 43 H 4.909752 5.041609 4.687471 5.084965 5.407193 44 H 2.750827 1.091679 2.187205 2.820510 4.242218 45 H 3.314891 1.091709 2.179465 2.760032 4.183186 46 H 5.977162 4.191801 2.764451 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171483 1.092275 48 H 5.787795 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724372 1.399728 26 C 3.861526 6.237665 5.764880 10.338654 6.787229 27 C 4.890995 7.260241 6.598826 10.626967 7.436416 28 C 6.141498 8.544421 7.948743 11.976806 8.818224 29 C 6.575616 8.973483 8.566961 12.993201 9.585393 30 C 5.852703 8.172977 7.947434 12.766199 9.097029 31 C 4.503400 6.807083 6.584408 11.502316 7.754231 32 H 6.765164 7.987391 7.079929 8.921754 7.171905 33 H 5.695444 7.607654 7.195568 11.282198 8.062650 34 H 2.528595 4.285028 3.268250 7.144376 3.860614 35 H 2.120205 4.255056 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738429 2.724066 4.589789 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192728 6.354897 9.899632 7.007735 42 H 7.641416 10.040510 9.645603 14.019817 10.659512 43 H 6.483961 8.708271 8.626723 13.635184 9.850061 44 H 3.354166 5.081526 4.947946 9.821601 6.066611 45 H 2.562935 3.917206 3.497397 8.054369 4.422378 46 H 2.755917 4.794822 4.180322 8.563296 5.076333 47 H 2.696835 4.495071 4.398511 9.429353 5.584010 48 H 3.437352 5.711759 5.402546 10.237536 6.526019 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095300 9.064666 7.974350 6.757403 27 C 8.753689 9.675558 9.449545 8.246409 7.150940 28 C 10.135474 11.061962 10.819599 9.598911 8.523080 29 C 10.860854 11.886313 11.773407 10.611639 9.455963 30 C 10.304105 11.426249 11.474097 10.408338 9.168035 31 C 8.939532 10.082261 10.184397 9.166574 7.897619 32 H 7.961466 8.409820 8.122362 7.342258 6.833033 33 H 9.074354 10.042608 10.102588 9.204882 8.143753 34 H 5.179017 6.061208 5.892633 4.777455 3.602355 35 H 6.795759 8.068050 8.396395 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346639 9.153975 8.794085 7.535909 6.541449 42 H 11.940592 12.956670 12.818197 11.637408 10.501597 43 H 11.006190 12.180328 12.314507 11.298487 10.026347 44 H 7.009811 8.170426 8.493602 7.737349 6.503346 45 H 5.354457 6.448475 6.740290 6.029085 4.845199 46 H 6.433713 7.419202 7.289182 6.132003 4.900368 47 H 6.785124 7.937603 8.078428 7.110120 5.798164 48 H 7.830426 8.931631 8.923139 7.811601 6.529211 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489729 6.288527 7.070888 7.125307 33 H 3.023674 3.474716 3.842822 3.850819 3.438839 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968545 5.018161 4.061891 36 H 7.288555 8.333953 9.611406 10.006646 9.159536 37 H 8.325741 9.173671 10.536560 11.145117 10.464833 38 H 10.067708 10.692652 12.078849 12.871385 12.364743 39 H 8.216012 8.306840 9.612541 10.720270 10.656636 40 H 5.950258 6.228680 7.581890 8.567269 8.372370 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015155 45 H 3.456323 4.470863 5.686729 6.108037 5.410790 46 H 3.350503 3.703018 4.814126 5.530158 5.300865 47 H 4.011208 4.738130 5.668114 6.001974 5.446017 48 H 2.670070 3.182460 3.949120 4.294569 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418156 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862880 4.853639 0.000000 35 H 2.791644 7.124066 4.752219 3.541858 0.000000 36 H 7.798266 8.806765 8.537930 5.323974 5.198299 37 H 9.082757 8.425485 9.243005 5.706003 6.799973 38 H 11.007772 9.174140 10.884090 7.083640 8.937510 39 H 9.486302 7.381402 9.486323 5.055306 8.092460 40 H 7.157368 6.448744 7.553601 2.814700 5.629187 41 H 3.371398 5.128039 4.042761 3.179069 4.515194 42 H 3.388391 7.834756 4.611955 6.934998 6.025914 43 H 2.133653 7.924426 3.976082 6.558098 4.528852 44 H 2.785123 5.162858 2.717452 3.615224 2.595566 45 H 4.093635 4.587894 3.808336 2.507211 3.089913 46 H 4.294058 7.284421 6.152551 2.665242 3.062199 47 H 4.448208 8.523814 6.767990 3.942090 2.518463 48 H 3.120804 7.771666 5.644171 3.757207 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269453 8.879630 10.194096 7.491486 5.571813 42 H 11.068998 12.228259 13.945840 11.707580 9.593796 43 H 9.642448 11.080589 13.085187 11.601536 9.275519 44 H 5.970044 7.005052 8.972221 8.267511 6.075633 45 H 4.825225 5.458152 7.269073 6.604367 4.537468 46 H 5.807190 6.869178 8.447679 6.360220 4.012914 47 H 5.387695 6.975027 8.873095 7.526441 5.129199 48 H 6.709986 8.108904 9.924240 8.078595 5.685032 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941257 4.488309 0.000000 45 H 4.550863 7.162899 6.057594 1.779488 0.000000 46 H 3.532094 6.495025 6.137270 4.755938 4.368284 47 H 4.903765 6.924682 6.030559 4.929585 4.843699 48 H 3.521076 5.198985 4.637153 4.447563 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242933255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000034 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2916 2779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 -0.000004352 -0.000002135 2 9 -0.000001186 -0.000001846 -0.000000608 3 9 0.000002098 0.000004334 0.000001448 4 8 0.000000755 0.000001252 0.000000244 5 7 -0.000003024 0.000001261 0.000001354 6 7 -0.000002883 0.000001993 0.000001677 7 7 -0.000003936 0.000003101 0.000002930 8 7 0.000000717 -0.000001246 -0.000000790 9 7 0.000001248 0.000001683 0.000000420 10 6 -0.000003610 0.000003437 0.000002919 11 6 -0.000003979 0.000001620 0.000002055 12 6 -0.000002023 -0.000000495 0.000000429 13 6 -0.000000261 0.000000045 0.000000005 14 6 0.000001102 -0.000001453 -0.000001030 15 6 0.000002832 -0.000001201 -0.000001432 16 6 0.000000705 -0.000002358 -0.000001328 17 6 0.000000031 -0.000004049 -0.000001883 18 6 0.000000452 -0.000002248 -0.000001240 19 6 0.000001175 0.000000871 0.000000164 20 6 0.000000608 -0.000001467 -0.000000825 21 6 -0.000000150 -0.000002181 -0.000001163 22 6 0.000000130 -0.000001525 -0.000000710 23 6 0.000000846 0.000000235 -0.000000197 24 6 0.000001719 0.000000962 0.000000010 25 6 0.000001360 0.000000188 -0.000000375 26 6 0.000000268 0.000000628 0.000000226 27 6 0.000001096 0.000002221 0.000000765 28 6 0.000000903 0.000002873 0.000001144 29 6 0.000000684 0.000001809 0.000000658 30 6 -0.000000254 0.000000210 0.000000237 31 6 -0.000000452 -0.000000274 -0.000000074 32 1 -0.000004080 0.000004265 0.000003338 33 1 -0.000003556 0.000001366 0.000001708 34 1 0.000000623 0.000000850 0.000000259 35 1 0.000000389 -0.000002483 -0.000001325 36 1 -0.000000237 -0.000004904 -0.000002300 37 1 -0.000000898 -0.000003438 -0.000001443 38 1 -0.000000546 -0.000002061 -0.000000848 39 1 0.000002374 0.000002230 0.000000375 40 1 0.000002096 0.000000814 -0.000000272 41 1 0.000001508 0.000003050 0.000001010 42 1 0.000000686 0.000002337 0.000000942 43 1 -0.000000753 -0.000000589 -0.000000059 44 1 -0.000002626 -0.000001280 0.000000113 45 1 -0.000002229 -0.000000804 0.000000315 46 1 0.000003525 -0.000000231 -0.000001153 47 1 0.000003541 -0.000002333 -0.000002211 48 1 0.000003142 -0.000000821 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000061 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 85 DE= -6.37D-12 DEPred=-2.89D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00140 0.00289 0.00323 0.00400 0.00690 Eigenvalues --- 0.01000 0.01034 0.01298 0.01462 0.01644 Eigenvalues --- 0.01667 0.01824 0.01938 0.02097 0.02103 Eigenvalues --- 0.02152 0.02162 0.02192 0.02200 0.02203 Eigenvalues --- 0.02208 0.02223 0.02228 0.02231 0.02237 Eigenvalues --- 0.02261 0.02266 0.02285 0.02300 0.02455 Eigenvalues --- 0.02486 0.02800 0.02925 0.03579 0.04603 Eigenvalues --- 0.04943 0.05041 0.05340 0.05545 0.05586 Eigenvalues --- 0.05685 0.05986 0.06507 0.07039 0.07333 Eigenvalues --- 0.07985 0.08209 0.08654 0.09525 0.12765 Eigenvalues --- 0.15003 0.15405 0.15888 0.15963 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16027 0.16050 0.16133 0.16829 0.17545 Eigenvalues --- 0.18855 0.19786 0.21939 0.22007 0.22077 Eigenvalues --- 0.22763 0.22978 0.23431 0.23735 0.24146 Eigenvalues --- 0.24626 0.24815 0.24923 0.24971 0.25000 Eigenvalues --- 0.25287 0.25911 0.26140 0.27462 0.28269 Eigenvalues --- 0.28933 0.29439 0.29806 0.30996 0.32674 Eigenvalues --- 0.33400 0.33653 0.34115 0.34529 0.34616 Eigenvalues --- 0.34711 0.34771 0.35029 0.35401 0.35490 Eigenvalues --- 0.35511 0.35547 0.35585 0.35607 0.35752 Eigenvalues --- 0.35826 0.35984 0.36338 0.36473 0.37231 Eigenvalues --- 0.39080 0.39563 0.40517 0.42528 0.42933 Eigenvalues --- 0.43258 0.44125 0.45821 0.45963 0.46672 Eigenvalues --- 0.46963 0.47176 0.47553 0.47772 0.47971 Eigenvalues --- 0.48425 0.49298 0.50265 0.50886 0.52778 Eigenvalues --- 0.53629 0.53979 0.54537 0.57314 0.60266 Eigenvalues --- 0.65034 0.70031 1.30136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.79139097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40105144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94858 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -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 0.000135 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.074136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964133 7.929884 6.648862 2 9 0 -2.037565 10.789950 2.893234 3 9 0 2.327126 9.578271 -0.075651 4 8 0 1.106914 8.410586 4.411564 5 7 0 1.141274 11.148656 5.065998 6 7 0 2.166215 10.869287 5.895506 7 7 0 2.746651 12.497950 4.439410 8 7 0 -0.478321 7.356346 6.487917 9 7 0 3.707285 4.247093 12.059657 10 6 0 3.101887 11.703068 5.483605 11 6 0 1.508034 12.114895 4.202011 12 6 0 -0.087004 10.386179 5.128833 13 6 0 -0.047951 9.169273 4.169090 14 6 0 -1.327998 8.296898 4.356260 15 6 0 -1.292897 7.067529 3.438558 16 6 0 -1.457416 7.850993 5.789331 17 6 0 -2.195864 7.247613 8.025630 18 6 0 -0.874423 7.014057 7.765965 19 6 0 2.936642 4.718736 11.336204 20 6 0 0.109127 6.433437 8.698338 21 6 0 -0.140622 6.390722 10.075607 22 6 0 0.781063 5.827109 10.943559 23 6 0 1.976463 5.303347 10.438321 24 6 0 2.241980 5.350256 9.066015 25 6 0 1.311266 5.912919 8.205225 26 6 0 0.046130 9.669477 2.732558 27 6 0 1.161505 9.374752 1.949897 28 6 0 1.245189 9.874593 0.659129 29 6 0 0.256634 10.669366 0.100960 30 6 0 -0.860705 10.970376 0.873281 31 6 0 -0.943754 10.468667 2.161028 32 1 0 4.072739 11.744216 5.955818 33 1 0 0.845910 12.498904 3.437790 34 1 0 1.017188 8.018937 5.297463 35 1 0 -2.197840 8.911706 4.109472 36 1 0 -2.752778 7.038156 8.926543 37 1 0 -1.053552 6.817870 10.477045 38 1 0 0.587985 5.796999 12.009900 39 1 0 3.171703 4.944714 8.683191 40 1 0 1.506387 5.947866 7.139676 41 1 0 1.959972 8.766577 2.354901 42 1 0 0.366798 11.039895 -0.910998 43 1 0 -1.666935 11.587405 0.494322 44 1 0 -0.928727 11.038040 4.887289 45 1 0 -0.183384 10.043580 6.160902 46 1 0 -0.398685 6.477202 3.647633 47 1 0 -2.175105 6.444819 3.602897 48 1 0 -1.273766 7.373839 2.390217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810742 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670118 4.225452 4.794528 0.000000 5 N 5.451634 3.867117 5.505353 2.815402 0.000000 6 N 5.960545 5.166401 6.111247 3.060949 1.347826 7 N 7.639499 5.310051 5.393172 4.404095 2.188708 8 N 2.556190 5.209858 7.475821 2.817026 4.361944 9 N 9.345987 12.642610 13.326364 9.087900 10.155158 10 C 7.238186 5.827330 6.001695 3.996201 2.079849 11 C 6.595579 4.004953 5.040215 3.731851 1.347073 12 C 4.076977 2.994265 5.793737 2.417205 1.447061 13 C 4.023614 2.865827 4.881198 1.402895 2.477228 14 C 2.840362 2.976447 5.885889 2.438193 3.838432 15 C 3.720583 3.835144 5.635429 2.917129 5.022883 16 C 1.736436 4.166704 7.190568 2.964317 4.260397 17 C 1.717912 6.238165 9.566617 5.032130 5.925711 18 C 2.540383 6.273259 8.849635 4.138599 5.333645 19 C 8.191569 11.527624 12.418415 8.057810 9.158750 20 C 3.985552 7.568799 9.580834 4.825052 6.040903 21 C 4.699342 8.633544 10.922376 6.141464 7.026904 22 C 6.073926 9.868241 11.742424 7.031892 7.936897 23 C 6.757824 10.155963 11.355244 6.836144 7.982922 24 C 6.292911 9.274050 10.072409 5.684885 7.129736 25 C 4.976891 7.950933 9.112611 4.546643 6.107093 26 C 5.236917 2.371300 3.619019 2.351410 2.971911 27 C 6.417850 3.623081 2.345834 2.644315 3.585698 28 C 7.574773 4.074994 1.341005 4.030286 4.588522 29 C 7.794428 3.615893 2.347044 4.940279 5.065956 30 C 6.857575 2.344731 3.605647 4.789937 4.649579 31 C 5.537869 1.354906 4.061305 3.675030 3.639860 32 H 8.034115 6.901150 6.642071 4.721645 3.120891 33 H 6.760425 3.395805 4.802954 4.210783 2.135760 34 H 4.205368 4.773923 5.746113 0.972757 3.140719 35 H 2.828370 2.243373 6.199587 3.356156 4.131413 36 H 2.455134 7.140610 10.644111 6.096378 6.853004 37 H 4.420620 8.617418 11.419640 6.632829 7.269965 38 H 6.775505 10.720852 12.782143 8.052008 8.784312 39 H 7.120268 9.737909 9.944872 5.875579 7.462950 40 H 4.914758 7.351030 8.118768 3.696913 5.610852 41 H 6.586726 4.512665 2.588674 2.254839 3.700624 42 H 8.827160 4.507285 2.583996 5.982534 6.027946 43 H 7.275888 2.555011 4.507107 5.755971 5.383193 44 H 4.111769 2.295066 6.112469 3.357627 2.080643 45 H 3.526809 3.830498 6.738974 2.718772 2.043214 46 H 4.207040 4.674916 5.559632 2.566787 5.119152 47 H 3.479351 4.404850 6.604568 3.910222 5.938444 48 H 4.615472 3.536415 4.889422 3.290642 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436809 6.405694 0.000000 9 N 9.177423 11.272427 7.630927 0.000000 10 C 1.319218 1.359549 5.720186 9.960046 0.000000 11 C 2.202878 1.318052 5.640458 11.334973 2.086254 12 C 2.428616 3.600622 3.343669 10.006064 3.468297 13 C 3.282239 4.354648 2.974707 10.029491 4.250829 14 C 4.603910 5.853077 2.480030 10.054716 5.700595 15 C 5.696966 6.841719 3.169470 10.357607 6.707053 16 C 4.717210 6.410201 1.300509 8.887025 5.976554 17 C 6.056541 8.053290 2.307886 7.753945 7.374222 18 C 5.254227 7.365543 1.381110 6.861773 6.557975 19 C 8.247668 10.397983 6.490366 1.157463 9.113787 20 C 5.635977 7.865959 2.466337 5.387514 6.860039 21 C 6.546166 8.797801 3.730683 4.830941 7.734428 22 C 7.268084 9.521955 4.876204 3.507834 8.350103 23 C 7.186993 9.399066 5.083942 2.596179 8.171428 24 C 6.365341 8.529344 4.251003 3.510837 7.343795 25 C 5.534557 7.720384 2.869713 4.834514 6.643746 26 C 3.992311 4.266897 4.441660 11.393027 4.587091 27 C 4.337154 4.297060 5.230355 11.618138 4.655451 28 C 5.409007 4.840136 6.579272 12.950008 5.483267 29 C 6.104361 5.325978 7.232528 14.005820 6.175505 30 C 5.864743 5.297525 6.688166 13.827656 6.123239 31 C 4.876344 4.788330 5.350246 12.582646 5.378706 32 H 2.098565 2.150842 6.344185 9.674567 1.080385 33 H 3.230979 2.148501 6.123950 12.272588 3.147721 34 H 3.130881 4.877382 2.023056 8.196993 4.237150 35 H 5.105588 6.117025 3.321579 10.946897 6.145491 36 H 6.932622 8.954744 3.349821 7.703171 8.239681 37 H 6.911684 9.119095 4.066201 5.637298 8.128178 38 H 8.099675 10.338032 5.836169 3.483492 9.153900 39 H 6.624406 8.674199 4.894678 3.489132 7.477806 40 H 5.118956 7.192586 2.519459 5.651796 6.197624 41 H 4.123083 4.345939 5.001584 10.847171 4.440240 42 H 7.042408 6.034608 8.308231 15.017953 6.986520 43 H 6.661947 5.989370 7.432217 14.714598 6.902753 44 H 3.259393 3.979991 4.039770 10.911114 4.128402 45 H 2.504564 4.191965 2.723078 9.139577 3.742410 46 H 5.560760 6.838819 2.974298 9.622605 6.552440 47 H 6.609012 7.846262 3.468904 10.533247 7.683286 48 H 6.028157 6.827844 4.174228 11.317485 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550320 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430869 2.956595 2.519849 1.506411 2.483348 17 C 7.213138 4.763331 4.814480 3.913881 4.678569 18 C 6.663064 4.352666 4.273819 3.671171 4.347922 19 C 10.375009 8.932737 8.948888 8.928047 9.261676 20 C 7.379218 5.329540 5.293728 4.938770 5.480240 21 C 8.365606 6.359019 6.528084 6.144453 6.770246 22 C 9.247336 7.439737 7.599392 7.344420 7.884478 23 C 9.247064 7.634379 7.638514 7.541371 7.924503 24 C 8.364064 6.803388 6.618803 6.603729 6.863866 25 C 7.384372 5.606192 5.361128 5.240572 5.553008 26 C 3.205702 2.504700 1.524033 2.531523 3.010243 27 C 3.563774 3.561936 2.535709 3.626290 3.682863 28 C 4.200007 4.691984 3.806509 4.772755 4.695393 29 C 4.524839 5.047552 4.346576 5.123206 5.149158 30 C 4.242793 4.364588 3.842772 4.415540 4.690379 31 C 3.589839 3.090096 2.554055 3.111795 3.649893 32 H 3.129051 4.453272 5.177144 6.603829 7.549706 33 H 1.081621 2.862440 3.524234 4.819369 5.837322 34 H 4.268234 2.617538 1.931585 2.542247 3.114032 35 H 4.899234 2.769260 2.166084 1.093398 2.161026 36 H 8.139349 5.721731 5.872914 4.949941 5.678917 37 H 8.602107 6.501570 6.806661 6.302924 7.046979 38 H 10.085903 8.298509 8.558911 8.276393 8.866784 39 H 8.617440 7.270637 6.970666 7.085674 7.207300 40 H 6.830968 5.126500 4.649496 4.615094 4.773668 41 H 3.850623 3.808926 2.735909 3.877729 3.826517 42 H 5.347982 6.092032 5.429414 6.175790 6.119879 43 H 4.909749 5.041610 4.687472 5.084966 5.407191 44 H 2.750823 1.091679 2.187205 2.820509 4.242216 45 H 3.314890 1.091709 2.179466 2.760032 4.183188 46 H 5.977164 4.191801 2.764449 2.162653 1.091702 47 H 6.787799 4.714124 3.502572 2.171484 1.092275 48 H 5.787800 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237674 5.764881 10.338647 6.787227 27 C 4.890996 7.260246 6.598828 10.626964 7.436416 28 C 6.141499 8.544426 7.948745 11.976803 8.818224 29 C 6.575618 8.973490 8.566964 12.993195 9.585392 30 C 5.852706 8.172987 7.947436 12.766190 9.097027 31 C 4.503404 6.807094 6.584410 11.502305 7.754228 32 H 6.765170 7.987425 7.079934 8.921695 7.171891 33 H 5.695448 7.607675 7.195567 11.282159 8.062636 34 H 2.528597 4.285037 3.268253 7.144370 3.860613 35 H 2.120205 4.255056 4.326944 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738428 2.724065 4.589790 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772195 4.022552 2.682771 4.600787 2.148847 41 H 4.930735 7.192732 6.354898 9.899631 7.007736 42 H 7.641418 10.040517 9.645605 14.019812 10.659512 43 H 6.483965 8.708282 8.626725 13.635173 9.850059 44 H 3.354170 5.081551 4.947945 9.821567 6.066597 45 H 2.562940 3.917234 3.497395 8.054333 4.422361 46 H 2.755919 4.794815 4.180335 8.563337 5.076358 47 H 2.696831 4.495050 4.398515 9.429388 5.584027 48 H 3.437351 5.711749 5.402553 10.237568 6.526035 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095299 9.064660 7.974340 6.757394 27 C 8.753693 9.675560 9.449542 8.246401 7.150933 28 C 10.135477 11.061964 10.819596 9.598904 8.523074 29 C 10.860855 11.886312 11.773402 10.611632 9.455957 30 C 10.304104 11.426246 11.474090 10.408329 9.168028 31 C 8.939531 10.082257 10.184389 9.166563 7.897611 32 H 7.961469 8.409807 8.122316 7.342189 6.832978 33 H 9.074346 10.042590 10.102556 9.204841 8.143720 34 H 5.179022 6.061210 5.892628 4.777443 3.602343 35 H 6.795755 8.068045 8.396392 7.547401 6.171040 36 H 2.926239 4.245352 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794084 7.535903 6.541443 42 H 11.940594 12.956670 12.818193 11.637401 10.501592 43 H 11.006188 12.180323 12.314498 11.298477 10.026340 44 H 7.009802 8.170409 8.493573 7.737313 6.503316 45 H 5.354449 6.448457 6.740257 6.029043 4.845162 46 H 6.433734 7.419230 7.289219 6.132046 4.900408 47 H 6.785132 7.937620 8.078459 7.110160 5.798200 48 H 7.830438 8.931649 8.923167 7.811635 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489722 6.288517 7.070878 7.125299 33 H 3.023683 3.474730 3.842836 3.850829 3.438843 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018165 4.061894 36 H 7.288566 8.333960 9.611413 10.006656 9.159549 37 H 8.325745 9.173678 10.536567 11.145121 10.464835 38 H 10.067709 10.692656 12.078853 12.871386 12.364741 39 H 8.215998 8.306828 9.612531 10.720259 10.656623 40 H 5.950245 6.228667 7.581880 8.567260 8.372362 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015155 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350498 3.703011 4.814119 5.530150 5.300858 47 H 4.011208 4.738131 5.668115 6.001975 5.446019 48 H 2.670071 3.182464 3.949123 4.294568 3.925149 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862873 4.853640 0.000000 35 H 2.791647 7.124064 4.752217 3.541859 0.000000 36 H 7.798280 8.806810 8.537958 5.323983 5.198300 37 H 9.082759 8.425512 9.243009 5.706014 6.799966 38 H 11.007769 9.174139 10.884077 7.083646 8.937504 39 H 9.486288 7.381305 9.486271 5.055288 8.092461 40 H 7.157357 6.448671 7.553561 2.814676 5.629190 41 H 3.371398 5.128033 4.042777 3.179069 4.515195 42 H 3.388392 7.834746 4.611964 6.934997 6.025917 43 H 2.133653 7.924418 3.976082 6.558098 4.528856 44 H 2.785123 5.162858 2.717445 3.615219 2.595563 45 H 4.093636 4.587898 3.808333 2.507205 3.089910 46 H 4.294052 7.284421 6.152555 2.665254 3.062199 47 H 4.448209 8.523814 6.767993 3.942097 2.518465 48 H 3.120801 7.771668 5.644176 3.757219 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879640 10.194103 7.491474 5.571799 42 H 11.069006 12.228263 13.945842 11.707570 9.593789 43 H 9.642463 11.080590 13.085183 11.601524 9.275511 44 H 5.970076 7.005054 8.972208 8.267467 6.075598 45 H 4.825260 5.458158 7.269060 6.604316 4.537422 46 H 5.807178 6.869190 8.447704 6.360271 4.012962 47 H 5.387668 6.975023 8.873107 7.526490 5.129245 48 H 6.709972 8.108907 9.924255 8.078636 5.685069 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532089 6.495017 6.137263 4.755936 4.368287 47 H 4.903765 6.924684 6.030561 4.929584 4.843700 48 H 3.521083 5.198985 4.637148 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243145460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000036 -0.000014 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000004333 -0.000002123 2 9 -0.000001236 -0.000001895 -0.000000560 3 9 0.000002012 0.000004367 0.000001478 4 8 0.000000730 0.000001198 0.000000478 5 7 -0.000003081 0.000001160 0.000001314 6 7 -0.000002873 0.000001984 0.000002003 7 7 -0.000004092 0.000003073 0.000002767 8 7 0.000000812 -0.000001449 -0.000001225 9 7 0.000001165 0.000001616 0.000000328 10 6 -0.000003792 0.000003439 0.000002806 11 6 -0.000003595 0.000001865 0.000001999 12 6 -0.000002090 -0.000000561 0.000000383 13 6 -0.000000057 0.000000195 -0.000000001 14 6 0.000001018 -0.000001601 -0.000000948 15 6 0.000002891 -0.000001196 -0.000001470 16 6 0.000000290 -0.000002121 -0.000001359 17 6 -0.000000131 -0.000003786 -0.000001904 18 6 0.000000307 -0.000002319 -0.000000963 19 6 0.000001266 0.000000938 0.000000278 20 6 0.000000687 -0.000001442 -0.000000894 21 6 -0.000000135 -0.000002237 -0.000000929 22 6 0.000000056 -0.000001422 -0.000000743 23 6 0.000000844 0.000000193 -0.000000216 24 6 0.000001605 0.000000965 -0.000000071 25 6 0.000001648 0.000000107 -0.000000378 26 6 0.000000301 0.000000643 0.000000113 27 6 0.000000934 0.000002270 0.000000896 28 6 0.000001122 0.000002766 0.000001169 29 6 0.000000623 0.000001855 0.000000599 30 6 -0.000000312 0.000000230 0.000000244 31 6 -0.000000256 -0.000000458 0.000000059 32 1 -0.000004115 0.000004275 0.000003342 33 1 -0.000003496 0.000001325 0.000001722 34 1 0.000000736 0.000000926 0.000000150 35 1 0.000000327 -0.000002555 -0.000001325 36 1 -0.000000203 -0.000004904 -0.000002315 37 1 -0.000000887 -0.000003409 -0.000001416 38 1 -0.000000545 -0.000002044 -0.000000841 39 1 0.000002387 0.000002167 0.000000354 40 1 0.000002070 0.000000777 -0.000000298 41 1 0.000001483 0.000003111 0.000001000 42 1 0.000000696 0.000002335 0.000000901 43 1 -0.000000812 -0.000000583 -0.000000081 44 1 -0.000002612 -0.000001302 0.000000159 45 1 -0.000002203 -0.000000800 0.000000242 46 1 0.000003471 -0.000000204 -0.000001176 47 1 0.000003543 -0.000002318 -0.000002212 48 1 0.000003168 -0.000000840 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000090 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 86 DE= 2.36D-11 DEPred=-1.07D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00257 0.00334 0.00440 0.00694 Eigenvalues --- 0.01028 0.01050 0.01297 0.01490 0.01650 Eigenvalues --- 0.01683 0.01831 0.01944 0.02100 0.02112 Eigenvalues --- 0.02153 0.02162 0.02192 0.02201 0.02202 Eigenvalues --- 0.02209 0.02225 0.02227 0.02230 0.02237 Eigenvalues --- 0.02262 0.02272 0.02288 0.02298 0.02467 Eigenvalues --- 0.02486 0.02819 0.02923 0.03572 0.04606 Eigenvalues --- 0.04959 0.05189 0.05362 0.05541 0.05582 Eigenvalues --- 0.05684 0.05981 0.06505 0.06935 0.07309 Eigenvalues --- 0.07937 0.08221 0.08620 0.09541 0.12802 Eigenvalues --- 0.14982 0.15407 0.15883 0.15967 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16030 0.16051 0.16123 0.16821 0.17649 Eigenvalues --- 0.18886 0.19673 0.21849 0.22019 0.22201 Eigenvalues --- 0.22814 0.22968 0.23495 0.23783 0.24087 Eigenvalues --- 0.24629 0.24832 0.24946 0.24971 0.24996 Eigenvalues --- 0.25274 0.25912 0.26070 0.27629 0.28234 Eigenvalues --- 0.28969 0.29454 0.29803 0.30968 0.32595 Eigenvalues --- 0.33210 0.33569 0.33982 0.34520 0.34616 Eigenvalues --- 0.34688 0.34764 0.35019 0.35394 0.35489 Eigenvalues --- 0.35515 0.35548 0.35571 0.35607 0.35758 Eigenvalues --- 0.35827 0.35968 0.36274 0.36425 0.37166 Eigenvalues --- 0.39030 0.39443 0.40474 0.42516 0.42962 Eigenvalues --- 0.43242 0.43966 0.45821 0.45964 0.46655 Eigenvalues --- 0.46938 0.47265 0.47570 0.47791 0.47955 Eigenvalues --- 0.48338 0.49216 0.50375 0.50878 0.52557 Eigenvalues --- 0.53626 0.54024 0.54604 0.57223 0.60007 Eigenvalues --- 0.64993 0.68145 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.63985776D-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= 1.85281879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 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0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.576490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964099 7.929988 6.648896 2 9 0 -2.037578 10.789917 2.893213 3 9 0 2.327145 9.578276 -0.075641 4 8 0 1.106929 8.410620 4.411583 5 7 0 1.141243 11.148692 5.065991 6 7 0 2.166172 10.869359 5.895527 7 7 0 2.746612 12.497994 4.439399 8 7 0 -0.478317 7.356330 6.487914 9 7 0 3.707256 4.246978 12.059623 10 6 0 3.101840 11.703142 5.483621 11 6 0 1.508006 12.114915 4.201986 12 6 0 -0.087025 10.386197 5.128824 13 6 0 -0.047946 9.169284 4.169092 14 6 0 -1.327983 8.296890 4.356261 15 6 0 -1.292851 7.067508 3.438578 16 6 0 -1.457403 7.851008 5.789339 17 6 0 -2.195835 7.247709 8.025664 18 6 0 -0.874410 7.014084 7.765977 19 6 0 2.936620 4.718646 11.336178 20 6 0 0.109131 6.433435 8.698341 21 6 0 -0.140599 6.390740 10.075614 22 6 0 0.781077 5.827099 10.943557 23 6 0 1.976450 5.303287 10.438305 24 6 0 2.241949 5.350176 9.065995 25 6 0 1.311243 5.912868 8.205214 26 6 0 0.046135 9.669475 2.732556 27 6 0 1.161517 9.374759 1.949904 28 6 0 1.245201 9.874589 0.659131 29 6 0 0.256637 10.669342 0.100951 30 6 0 -0.860711 10.970343 0.873263 31 6 0 -0.943759 10.468645 2.161015 32 1 0 4.072682 11.744317 5.955853 33 1 0 0.845892 12.498893 3.437742 34 1 0 1.017194 8.018955 5.297474 35 1 0 -2.197833 8.911679 4.109455 36 1 0 -2.752741 7.038296 8.926591 37 1 0 -1.053507 6.817924 10.477062 38 1 0 0.588014 5.797004 12.009900 39 1 0 3.171650 4.944594 8.683160 40 1 0 1.506350 5.947798 7.139662 41 1 0 1.959992 8.766600 2.354917 42 1 0 0.366800 11.039864 -0.911011 43 1 0 -1.666949 11.587357 0.494294 44 1 0 -0.928757 11.038043 4.887273 45 1 0 -0.183402 10.043604 6.160895 46 1 0 -0.398634 6.477196 3.647675 47 1 0 -2.175053 6.444789 3.602913 48 1 0 -1.273707 7.373803 2.390233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810696 0.000000 3 F 8.713984 5.415992 0.000000 4 O 4.670102 4.225451 4.794531 0.000000 5 N 5.451557 3.867116 5.505357 2.815398 0.000000 6 N 5.960465 5.166402 6.111273 3.060961 1.347826 7 N 7.639422 5.310056 5.393171 4.404084 2.188708 8 N 2.556190 5.209865 7.475822 2.817035 4.361977 9 N 9.345988 12.642636 13.326368 9.087911 10.155242 10 C 7.238105 5.827333 6.001717 3.996203 2.079849 11 C 6.595506 4.004956 5.040200 3.731835 1.347073 12 C 4.076903 2.994262 5.793739 2.417203 1.447062 13 C 4.023584 2.865825 4.881198 1.402894 2.477227 14 C 2.840364 2.976445 5.885887 2.438195 3.838433 15 C 3.720630 3.835150 5.635429 2.917127 5.022882 16 C 1.736436 4.166693 7.190566 2.964318 4.260388 17 C 1.717912 6.238136 9.566610 5.032116 5.925657 18 C 2.540383 6.273253 8.849633 4.138596 5.333644 19 C 8.191570 11.527647 12.418417 8.057820 9.158827 20 C 3.985553 7.568805 9.580833 4.825055 6.040932 21 C 4.699344 8.633550 10.922368 6.141457 7.026916 22 C 6.073928 9.868254 11.742418 7.031888 7.936929 23 C 6.757825 10.155981 11.355245 6.836151 7.982987 24 C 6.292911 9.274071 10.072418 5.684905 7.129823 25 C 4.976891 7.950948 9.112620 4.546663 6.107166 26 C 5.236892 2.371300 3.619019 2.351410 2.971912 27 C 6.417835 3.623081 2.345834 2.644317 3.585701 28 C 7.574759 4.074995 1.341005 4.030288 4.588525 29 C 7.794407 3.615893 2.347044 4.940280 5.065958 30 C 6.857546 2.344732 3.605648 4.789938 4.649580 31 C 5.537837 1.354906 4.061305 3.675030 3.639861 32 H 8.034034 6.901154 6.642105 4.721652 3.120890 33 H 6.760357 3.395807 4.802913 4.210758 2.135760 34 H 4.205348 4.773923 5.746114 0.972757 3.140736 35 H 2.828364 2.243369 6.199581 3.356158 4.131418 36 H 2.455134 7.140573 10.644103 6.096362 6.852934 37 H 4.420622 8.617418 11.419628 6.632813 7.269949 38 H 6.775507 10.720864 12.782133 8.051999 8.784333 39 H 7.120268 9.737934 9.944888 5.875609 7.463062 40 H 4.914757 7.351045 8.118785 3.696950 5.610945 41 H 6.586717 4.512664 2.588674 2.254841 3.700626 42 H 8.827141 4.507286 2.583996 5.982535 6.027948 43 H 7.275855 2.555012 4.507107 5.755972 5.383195 44 H 4.111683 2.295066 6.112474 3.357627 2.080645 45 H 3.526726 3.830496 6.738974 2.718766 2.043213 46 H 4.207083 4.674925 5.559645 2.566789 5.119152 47 H 3.479429 4.404851 6.604565 3.910223 5.938444 48 H 4.615515 3.536429 4.889414 3.290634 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436848 6.405723 0.000000 9 N 9.177524 11.272528 7.630926 0.000000 10 C 1.319218 1.359550 5.720219 9.960156 0.000000 11 C 2.202878 1.318052 5.640485 11.335060 2.086253 12 C 2.428615 3.600623 3.343700 10.006125 3.468297 13 C 3.282248 4.354645 2.974720 10.029512 4.250833 14 C 4.603917 5.853077 2.480026 10.054710 5.700599 15 C 5.696973 6.841716 3.169437 10.357551 6.707057 16 C 4.717204 6.410191 1.300509 8.887024 5.976545 17 C 6.056479 8.053233 2.307886 7.753947 7.374159 18 C 5.254223 7.365540 1.381110 6.861773 6.557970 19 C 8.247760 10.398072 6.490365 1.157463 9.113885 20 C 5.636009 7.865987 2.466337 5.387514 6.860068 21 C 6.546171 8.797810 3.730685 4.830940 7.734431 22 C 7.268114 9.521986 4.876205 3.507835 8.350133 23 C 7.187071 9.399140 5.083941 2.596179 8.171508 24 C 6.365454 8.529442 4.251001 3.510836 7.343909 25 C 5.534652 7.720462 2.869709 4.834514 6.643838 26 C 3.992325 4.266897 4.441666 11.393043 4.587101 27 C 4.337177 4.297058 5.230359 11.618147 4.655468 28 C 5.409029 4.840136 6.579275 12.950017 5.483286 29 C 6.104379 5.325982 7.232531 14.005833 6.175521 30 C 5.864755 5.297530 6.688170 13.827675 6.123251 31 C 4.876353 4.788333 5.350252 12.582667 5.378714 32 H 2.098564 2.150842 6.344219 9.674690 1.080385 33 H 3.230979 2.148501 6.123972 12.272666 3.147720 34 H 3.130913 4.877393 2.023061 8.197005 4.237173 35 H 5.105595 6.117030 3.321583 10.946902 6.145497 36 H 6.932540 8.954668 3.349821 7.703175 8.239597 37 H 6.911651 9.119072 4.066206 5.637297 8.128143 38 H 8.099687 10.338051 5.836171 3.483492 9.153912 39 H 6.624555 8.674330 4.894675 3.489132 7.477960 40 H 5.119082 7.192686 2.519452 5.651795 6.197745 41 H 4.123108 4.345934 5.001587 10.847175 4.440258 42 H 7.042426 6.034612 8.308233 15.017965 6.986537 43 H 6.661955 5.989377 7.432221 14.714620 6.902763 44 H 3.259389 3.979999 4.039797 10.911176 4.128402 45 H 2.504553 4.191964 2.723116 9.139643 3.742403 46 H 5.560770 6.838816 2.974254 9.622529 6.552445 47 H 6.609019 7.846259 3.468869 10.533179 7.683290 48 H 6.028164 6.827839 4.174199 11.317425 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528165 0.000000 13 C 3.331488 1.550320 0.000000 14 C 4.758566 2.549909 1.560320 0.000000 15 C 5.822706 3.914671 2.549686 1.534522 0.000000 16 C 5.430860 2.956586 2.519845 1.506410 2.483350 17 C 7.213088 4.763283 4.814460 3.913881 4.678590 18 C 6.663063 4.352665 4.273816 3.671169 4.347911 19 C 10.375087 8.932794 8.948907 8.928041 9.261623 20 C 7.379245 5.329564 5.293735 4.938766 5.480210 21 C 8.365619 6.359031 6.528085 6.144452 6.770225 22 C 9.247369 7.439764 7.599399 7.344418 7.884447 23 C 9.247129 7.634428 7.638531 7.541366 7.924455 24 C 8.364147 6.803451 6.618827 6.603721 6.863808 25 C 7.384439 5.606247 5.361150 5.240564 5.552956 26 C 3.205693 2.504700 1.524033 2.531523 3.010246 27 C 3.563759 3.561938 2.535709 3.626289 3.682864 28 C 4.199994 4.691985 3.806509 4.772754 4.695395 29 C 4.524831 5.047552 4.346575 5.123203 5.149163 30 C 4.242789 4.364587 3.842771 4.415538 4.690385 31 C 3.589836 3.090095 2.554054 3.111793 3.649899 32 H 3.129050 4.453271 5.177151 6.603834 7.549712 33 H 1.081621 2.862442 3.524218 4.819361 5.837308 34 H 4.268240 2.617552 1.931587 2.542240 3.114009 35 H 4.899237 2.769265 2.166086 1.093397 2.161026 36 H 8.139283 5.721671 5.872889 4.949941 5.678946 37 H 8.602095 6.501562 6.806654 6.302927 7.046974 38 H 10.085926 8.298529 8.558913 8.276392 8.866758 39 H 8.617548 7.270716 6.970697 7.085664 7.207230 40 H 6.831052 5.126567 4.649526 4.615083 4.773603 41 H 3.850606 3.808928 2.735909 3.877729 3.826515 42 H 5.347974 6.092031 5.429413 6.175788 6.119884 43 H 4.909749 5.041608 4.687471 5.084964 5.407198 44 H 2.750834 1.091679 2.187207 2.820510 4.242220 45 H 3.314893 1.091709 2.179464 2.760033 4.183185 46 H 5.977158 4.191801 2.764452 2.162653 1.091702 47 H 6.787793 4.714124 3.502572 2.171483 1.092275 48 H 5.787791 4.240592 2.809018 2.172625 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610429 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715773 3.026663 2.502291 3.722123 1.400382 22 C 5.972686 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265627 1.438717 2.791342 24 C 5.538579 4.937292 3.764350 2.456650 2.420234 25 C 4.154305 3.756812 2.486501 3.724373 1.399728 26 C 3.861524 6.237657 5.764878 10.338661 6.787231 27 C 4.890994 7.260235 6.598825 10.626972 7.436418 28 C 6.141497 8.544415 7.948742 11.976810 8.818225 29 C 6.575613 8.973475 8.566959 12.993207 9.585394 30 C 5.852699 8.172967 7.947432 12.766207 9.097031 31 C 4.503397 6.807072 6.584405 11.502324 7.754232 32 H 6.765162 7.987359 7.079927 8.921804 7.171920 33 H 5.695437 7.607631 7.195566 11.282228 8.062660 34 H 2.528591 4.285020 3.268247 7.144381 3.860615 35 H 2.120204 4.255055 4.326946 9.806613 5.702775 36 H 3.490094 1.079662 2.208108 6.599676 2.933985 37 H 4.817172 2.738427 2.724067 4.589789 2.159493 38 H 6.862803 5.072327 4.650899 2.670713 3.405995 39 H 6.184625 5.877630 4.636229 2.672975 3.405275 40 H 3.772189 4.022554 2.682770 4.600787 2.148847 41 H 4.930735 7.192724 6.354896 9.899635 7.007736 42 H 7.641413 10.040502 9.645601 14.019822 10.659513 43 H 6.483957 8.708260 8.626720 13.635193 9.850063 44 H 3.354158 5.081497 4.947942 9.821624 6.066618 45 H 2.562930 3.917177 3.497394 8.054395 4.422389 46 H 2.755917 4.794831 4.180314 8.563264 5.076314 47 H 2.696837 4.495090 4.398508 9.429324 5.583996 48 H 3.437352 5.711768 5.402542 10.237512 6.526006 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095302 9.064672 7.974358 6.757409 27 C 8.753688 9.675559 9.449549 8.246415 7.150946 28 C 10.135473 11.061962 10.819602 9.598916 8.523085 29 C 10.860854 11.886314 11.773411 10.611645 9.455968 30 C 10.304106 11.426253 11.474103 10.408345 9.168040 31 C 8.939533 10.082264 10.184404 9.166581 7.897625 32 H 7.961467 8.409835 8.122403 7.342317 6.833079 33 H 9.074362 10.042624 10.102613 9.204910 8.143775 34 H 5.179015 6.061208 5.892637 4.777464 3.602363 35 H 6.795764 8.068054 8.396397 7.547401 6.171040 36 H 2.926238 4.245353 5.259352 5.274099 4.278194 37 H 1.084919 2.136598 3.387664 3.873684 3.401833 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346637 9.153974 8.794087 7.535915 6.541455 42 H 11.940592 12.956671 12.818201 11.637413 10.501601 43 H 11.006192 12.180332 12.314514 11.298494 10.026352 44 H 7.009815 8.170437 8.493622 7.737372 6.503365 45 H 5.354463 6.448487 6.740312 6.029113 4.845223 46 H 6.433697 7.419181 7.289153 6.131969 4.900338 47 H 6.785115 7.937588 8.078403 7.110088 5.798136 48 H 7.830417 8.931617 8.923117 7.811575 6.529189 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823011 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559468 5.489746 6.288545 7.070901 7.125315 33 H 3.023657 3.474693 3.842798 3.850799 3.438824 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739616 4.020365 4.968542 5.018157 4.061888 36 H 7.288545 8.333946 9.611400 10.006637 9.159524 37 H 8.325739 9.173668 10.536557 11.145115 10.464832 38 H 10.067710 10.692651 12.078848 12.871386 12.364746 39 H 8.216022 8.306849 9.612549 10.720278 10.656645 40 H 5.950267 6.228689 7.581897 8.567275 8.372376 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382508 2.167406 1.083671 44 H 2.732435 3.970378 4.894579 4.944692 4.015158 45 H 3.456323 4.470863 5.686729 6.108036 5.410790 46 H 3.350509 3.703023 4.814133 5.530165 5.300873 47 H 4.011209 4.738129 5.668114 6.001975 5.446019 48 H 2.670071 3.182458 3.949120 4.294571 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418163 0.000000 33 H 2.992456 4.162024 0.000000 34 H 4.436631 4.862899 4.853637 0.000000 35 H 2.791641 7.124070 4.752216 3.541856 0.000000 36 H 7.798252 8.806721 8.537901 5.323965 5.198297 37 H 9.082756 8.425467 9.243005 5.705998 6.799979 38 H 11.007775 9.174145 10.884104 7.083638 8.937516 39 H 9.486311 7.381483 9.486358 5.055319 8.092459 40 H 7.157374 6.448806 7.553625 2.814715 5.629184 41 H 3.371397 5.128060 4.042739 3.179069 4.515191 42 H 3.388392 7.834771 4.611935 6.934998 6.025910 43 H 2.133654 7.924432 3.976073 6.558098 4.528849 44 H 2.785126 5.162856 2.717462 3.615229 2.595569 45 H 4.093635 4.587888 3.808340 2.507216 3.089918 46 H 4.294064 7.284430 6.152541 2.665226 3.062199 47 H 4.448210 8.523820 6.767981 3.942078 2.518462 48 H 3.120810 7.771674 5.644158 3.757193 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310827 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288184 4.957762 4.297555 0.000000 40 H 4.745752 4.295140 4.958357 2.482344 0.000000 41 H 8.269449 8.879625 10.194092 7.491495 5.571823 42 H 11.068988 12.228257 13.945841 11.707588 9.593802 43 H 9.642434 11.080589 13.085191 11.601546 9.275524 44 H 5.970007 7.005049 8.972230 8.267540 6.075656 45 H 4.825190 5.458149 7.269082 6.604400 4.537496 46 H 5.807203 6.869169 8.447660 6.360182 4.012879 47 H 5.387720 6.975029 8.873083 7.526402 5.129163 48 H 6.709999 8.108902 9.924228 8.078563 5.685004 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462864 5.941260 4.488311 0.000000 45 H 4.550862 7.162899 6.057595 1.779488 0.000000 46 H 3.532097 6.495033 6.137278 4.755940 4.368280 47 H 4.903763 6.924683 6.030562 4.929586 4.843699 48 H 3.521070 5.198988 4.637161 4.447568 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723249 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242908601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000071 0.000026 -0.000021 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2412 2070. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3124 1514. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000004432 -0.000002132 2 9 -0.000001187 -0.000001802 -0.000000640 3 9 0.000002206 0.000004311 0.000001373 4 8 0.000000849 0.000001014 0.000000177 5 7 -0.000003213 0.000001519 0.000001291 6 7 -0.000002679 0.000001841 0.000001535 7 7 -0.000003723 0.000002824 0.000003010 8 7 0.000000759 -0.000001148 -0.000000747 9 7 0.000001179 0.000001748 0.000000351 10 6 -0.000003482 0.000003757 0.000002999 11 6 -0.000004452 0.000001377 0.000002240 12 6 -0.000001837 -0.000000637 0.000000347 13 6 -0.000000662 0.000000164 0.000000125 14 6 0.000001443 -0.000001352 -0.000001006 15 6 0.000002697 -0.000001125 -0.000001316 16 6 0.000000644 -0.000002494 -0.000001248 17 6 -0.000000062 -0.000004104 -0.000001860 18 6 0.000000414 -0.000002220 -0.000001259 19 6 0.000001301 0.000000756 0.000000271 20 6 0.000000591 -0.000001452 -0.000000755 21 6 -0.000000156 -0.000002206 -0.000001213 22 6 0.000000146 -0.000001505 -0.000000784 23 6 0.000000800 0.000000274 -0.000000179 24 6 0.000001649 0.000001003 0.000000002 25 6 0.000001403 0.000000183 -0.000000396 26 6 0.000000292 0.000000639 0.000000161 27 6 0.000001265 0.000002116 0.000000750 28 6 0.000000598 0.000002972 0.000001231 29 6 0.000000833 0.000001809 0.000000536 30 6 -0.000000209 0.000000157 0.000000352 31 6 -0.000000569 -0.000000194 -0.000000205 32 1 -0.000004051 0.000004256 0.000003351 33 1 -0.000003529 0.000001466 0.000001651 34 1 0.000000582 0.000000929 0.000000254 35 1 0.000000393 -0.000002441 -0.000001355 36 1 -0.000000228 -0.000004921 -0.000002310 37 1 -0.000000896 -0.000003436 -0.000001442 38 1 -0.000000547 -0.000002068 -0.000000823 39 1 0.000002400 0.000002224 0.000000375 40 1 0.000002101 0.000000814 -0.000000298 41 1 0.000001505 0.000003068 0.000001006 42 1 0.000000669 0.000002325 0.000000993 43 1 -0.000000763 -0.000000596 -0.000000043 44 1 -0.000002671 -0.000001247 0.000000017 45 1 -0.000002274 -0.000000754 0.000000402 46 1 0.000003586 -0.000000227 -0.000001153 47 1 0.000003556 -0.000002334 -0.000002224 48 1 0.000003172 -0.000000851 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004921 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000120 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 87 DE= 4.05D-11 DEPred=-5.58D-11 R=-7.26D-01 Trust test=-7.26D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00142 0.00286 0.00311 0.00400 0.00695 Eigenvalues --- 0.01007 0.01071 0.01298 0.01471 0.01644 Eigenvalues --- 0.01666 0.01825 0.01937 0.02098 0.02104 Eigenvalues --- 0.02152 0.02162 0.02192 0.02200 0.02204 Eigenvalues --- 0.02208 0.02222 0.02228 0.02230 0.02237 Eigenvalues --- 0.02261 0.02267 0.02286 0.02298 0.02468 Eigenvalues --- 0.02488 0.02811 0.02913 0.03580 0.04600 Eigenvalues --- 0.04963 0.05076 0.05343 0.05542 0.05577 Eigenvalues --- 0.05683 0.05987 0.06508 0.07049 0.07259 Eigenvalues --- 0.08030 0.08207 0.08657 0.09506 0.12763 Eigenvalues --- 0.15045 0.15379 0.15878 0.15967 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16032 0.16047 0.16145 0.16840 0.17574 Eigenvalues --- 0.18873 0.19854 0.21924 0.22003 0.22152 Eigenvalues --- 0.22726 0.22983 0.23436 0.23740 0.24170 Eigenvalues --- 0.24632 0.24826 0.24915 0.24981 0.24998 Eigenvalues --- 0.25288 0.25904 0.26132 0.27603 0.28160 Eigenvalues --- 0.29007 0.29510 0.30026 0.31021 0.32584 Eigenvalues --- 0.33386 0.33640 0.33999 0.34534 0.34608 Eigenvalues --- 0.34710 0.34764 0.35028 0.35398 0.35491 Eigenvalues --- 0.35517 0.35547 0.35581 0.35602 0.35753 Eigenvalues --- 0.35842 0.35985 0.36291 0.36500 0.37294 Eigenvalues --- 0.39082 0.39632 0.40429 0.42529 0.42959 Eigenvalues --- 0.43230 0.44125 0.45819 0.45989 0.46671 Eigenvalues --- 0.46955 0.47253 0.47564 0.47788 0.48011 Eigenvalues --- 0.48479 0.49304 0.50332 0.50904 0.52703 Eigenvalues --- 0.53583 0.53948 0.54594 0.57409 0.60133 Eigenvalues --- 0.65019 0.69318 1.30089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.58321125D-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: 0.63133 0.36867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 0.00000 -0.00000 2.58291 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91583 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92539 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 0.00000 -0.00000 1.88895 A33 1.91497 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13176 -0.00000 -0.00000 0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 -0.00000 0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 -0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.514299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964111 7.929947 6.648883 2 9 0 -2.037573 10.789928 2.893218 3 9 0 2.327144 9.578279 -0.075641 4 8 0 1.106924 8.410605 4.411575 5 7 0 1.141252 11.148681 5.065993 6 7 0 2.166196 10.869327 5.895504 7 7 0 2.746614 12.497991 4.439402 8 7 0 -0.478318 7.356335 6.487916 9 7 0 3.707263 4.247014 12.059636 10 6 0 3.101858 11.703118 5.483601 11 6 0 1.508002 12.114921 4.202002 12 6 0 -0.087017 10.386189 5.128828 13 6 0 -0.047947 9.169279 4.169092 14 6 0 -1.327987 8.296892 4.356261 15 6 0 -1.292866 7.067514 3.438572 16 6 0 -1.457407 7.851002 5.789337 17 6 0 -2.195846 7.247671 8.025652 18 6 0 -0.874415 7.014073 7.765973 19 6 0 2.936626 4.718674 11.336189 20 6 0 0.109129 6.433435 8.698341 21 6 0 -0.140603 6.390742 10.075614 22 6 0 0.781075 5.827110 10.943560 23 6 0 1.976453 5.303306 10.438312 24 6 0 2.241954 5.350193 9.066003 25 6 0 1.311246 5.912875 8.205218 26 6 0 0.046135 9.669475 2.732558 27 6 0 1.161516 9.374759 1.949903 28 6 0 1.245201 9.874593 0.659132 29 6 0 0.256640 10.669351 0.100955 30 6 0 -0.860706 10.970354 0.873269 31 6 0 -0.943755 10.468651 2.161019 32 1 0 4.072709 11.744280 5.955816 33 1 0 0.845876 12.498919 3.437778 34 1 0 1.017194 8.018950 5.297471 35 1 0 -2.197834 8.911688 4.109461 36 1 0 -2.752755 7.038241 8.926574 37 1 0 -1.053515 6.817922 10.477058 38 1 0 0.588010 5.797017 12.009903 39 1 0 3.171660 4.944617 8.683171 40 1 0 1.506355 5.947805 7.139666 41 1 0 1.959989 8.766595 2.354914 42 1 0 0.366804 11.039876 -0.911006 43 1 0 -1.666942 11.587372 0.494302 44 1 0 -0.928746 11.038039 4.887278 45 1 0 -0.183395 10.043596 6.160899 46 1 0 -0.398652 6.477197 3.647662 47 1 0 -2.175071 6.444799 3.602907 48 1 0 -1.273725 7.373814 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810715 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670108 4.225452 4.794529 0.000000 5 N 5.451586 3.867116 5.505352 2.815404 0.000000 6 N 5.960502 5.166400 6.111242 3.060950 1.347826 7 N 7.639451 5.310048 5.393171 4.404099 2.188708 8 N 2.556190 5.209864 7.475823 2.817032 4.361967 9 N 9.345987 12.642629 13.326367 9.087909 10.155218 10 C 7.238141 5.827328 6.001691 3.996204 2.079849 11 C 6.595531 4.004950 5.040216 3.731855 1.347073 12 C 4.076930 2.994266 5.793737 2.417205 1.447061 13 C 4.023596 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885889 2.438193 3.838432 15 C 3.720611 3.835148 5.635433 2.917125 5.022883 16 C 1.736436 4.166699 7.190569 2.964317 4.260393 17 C 1.717912 6.238149 9.566615 5.032122 5.925680 18 C 2.540383 6.273257 8.849635 4.138598 5.333647 19 C 8.191569 11.527642 12.418417 8.057818 9.158805 20 C 3.985553 7.568805 9.580834 4.825055 6.040925 21 C 4.699343 8.633547 10.922369 6.141458 7.026908 22 C 6.073927 9.868249 11.742418 7.031888 7.936916 23 C 6.757824 10.155977 11.355245 6.836150 7.982969 24 C 6.292910 9.274068 10.072418 5.684902 7.129803 25 C 4.976890 7.950948 9.112621 4.546661 6.107151 26 C 5.236903 2.371300 3.619019 2.351410 2.971910 27 C 6.417842 3.623081 2.345834 2.644315 3.585697 28 C 7.574765 4.074994 1.341005 4.030286 4.588521 29 C 7.794417 3.615893 2.347043 4.940280 5.065955 30 C 6.857559 2.344731 3.605647 4.789937 4.649578 31 C 5.537850 1.354906 4.061304 3.675030 3.639859 32 H 8.034072 6.901148 6.642065 4.721647 3.120891 33 H 6.760377 3.395802 4.802958 4.210788 2.135760 34 H 4.205357 4.773924 5.746112 0.972757 3.140731 35 H 2.828367 2.243371 6.199585 3.356156 4.131415 36 H 2.455134 7.140590 10.644108 6.096370 6.852963 37 H 4.420622 8.617415 11.419627 6.632814 7.269945 38 H 6.775507 10.720858 12.782132 8.052000 8.784320 39 H 7.120267 9.737932 9.944889 5.875605 7.463038 40 H 4.914755 7.351047 8.118786 3.696946 5.610930 41 H 6.586722 4.512665 2.588674 2.254840 3.700623 42 H 8.827150 4.507285 2.583996 5.982534 6.027945 43 H 7.275869 2.555011 4.507107 5.755971 5.383192 44 H 4.111715 2.295067 6.112470 3.357627 2.080643 45 H 3.526757 3.830499 6.738973 2.718771 2.043214 46 H 4.207065 4.674922 5.559646 2.566786 5.119153 47 H 3.479399 4.404850 6.604570 3.910221 5.938444 48 H 4.615499 3.536424 4.889421 3.290634 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436836 6.405718 0.000000 9 N 9.177497 11.272508 7.630926 0.000000 10 C 1.319218 1.359549 5.720212 9.960132 0.000000 11 C 2.202878 1.318052 5.640479 11.335039 2.086254 12 C 2.428617 3.600622 3.343688 10.006104 3.468298 13 C 3.282239 4.354649 2.974716 10.029506 4.250829 14 C 4.603911 5.853078 2.480027 10.054712 5.700596 15 C 5.696964 6.841721 3.169449 10.357570 6.707053 16 C 4.717209 6.410197 1.300509 8.887024 5.976552 17 C 6.056511 8.053258 2.307887 7.753946 7.374191 18 C 5.254232 7.365547 1.381110 6.861773 6.557981 19 C 8.247736 10.398055 6.490366 1.157463 9.113865 20 C 5.636005 7.865986 2.466337 5.387514 6.860068 21 C 6.546172 8.797807 3.730683 4.830941 7.734435 22 C 7.268107 9.521978 4.876204 3.507835 8.350129 23 C 7.187051 9.399127 5.083942 2.596179 8.171493 24 C 6.365426 8.529428 4.251002 3.510837 7.343888 25 C 5.534631 7.720454 2.869711 4.834514 6.643824 26 C 3.992309 4.266896 4.441665 11.393039 4.587089 27 C 4.337151 4.297059 5.230359 11.618145 4.655448 28 C 5.409003 4.840134 6.579275 12.950014 5.483263 29 C 6.104358 5.325975 7.232532 14.005830 6.175501 30 C 5.864741 5.297522 6.688170 13.827670 6.123236 31 C 4.876342 4.788327 5.350251 12.582661 5.378703 32 H 2.098565 2.150842 6.344213 9.674666 1.080385 33 H 3.230979 2.148501 6.123969 12.272648 3.147721 34 H 3.130894 4.877396 2.023061 8.197002 4.237165 35 H 5.105590 6.117025 3.321582 10.946901 6.145493 36 H 6.932582 8.954700 3.349821 7.703172 8.239638 37 H 6.911662 9.119072 4.066201 5.637298 8.128154 38 H 8.099684 10.338042 5.836169 3.483493 9.153911 39 H 6.624518 8.674313 4.894677 3.489131 7.477931 40 H 5.119054 7.192678 2.519457 5.651796 6.197726 41 H 4.123078 4.345939 5.001587 10.847175 4.440238 42 H 7.042405 6.034604 8.308234 15.017962 6.986516 43 H 6.661944 5.989366 7.432221 14.714614 6.902749 44 H 3.259394 3.979991 4.039786 10.911156 4.128402 45 H 2.504565 4.191965 2.723103 9.139621 3.742411 46 H 5.560759 6.838824 2.974269 9.622554 6.552442 47 H 6.609012 7.846263 3.468882 10.533203 7.683287 48 H 6.028152 6.827843 4.174209 11.317445 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956589 2.519847 1.506410 2.483349 17 C 7.213106 4.763301 4.814468 3.913881 4.678582 18 C 6.663066 4.352665 4.273818 3.671170 4.347914 19 C 10.375069 8.932775 8.948902 8.928043 9.261641 20 C 7.379240 5.329555 5.293734 4.938768 5.480220 21 C 8.365611 6.359022 6.528082 6.144451 6.770233 22 C 9.247356 7.439751 7.599394 7.344418 7.884458 23 C 9.247114 7.634411 7.638526 7.541368 7.924471 24 C 8.364134 6.803433 6.618822 6.603725 6.863827 25 C 7.384431 5.606233 5.361146 5.240568 5.552973 26 C 3.205702 2.504700 1.524033 2.531524 3.010246 27 C 3.563775 3.561936 2.535709 3.626291 3.682866 28 C 4.200007 4.691984 3.806509 4.772756 4.695398 29 C 4.524839 5.047553 4.346576 5.123206 5.149164 30 C 4.242791 4.364588 3.842772 4.415540 4.690384 31 C 3.589837 3.090096 2.554055 3.111794 3.649898 32 H 3.129051 4.453273 5.177144 6.603830 7.549705 33 H 1.081621 2.862440 3.524236 4.819369 5.837326 34 H 4.268246 2.617545 1.931586 2.542243 3.114019 35 H 4.899233 2.769262 2.166085 1.093398 2.161026 36 H 8.139307 5.721695 5.872900 4.949942 5.678934 37 H 8.602087 6.501555 6.806651 6.302923 7.046976 38 H 10.085912 8.298515 8.558909 8.276391 8.866768 39 H 8.617534 7.270696 6.970692 7.085669 7.207253 40 H 6.831046 5.126554 4.649523 4.615089 4.773623 41 H 3.850625 3.808925 2.735909 3.877731 3.826520 42 H 5.347981 6.092032 5.429414 6.175790 6.119885 43 H 4.909747 5.041610 4.687472 5.084966 5.407196 44 H 2.750822 1.091679 2.187204 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760033 4.183187 46 H 5.977170 4.191800 2.764451 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171483 1.092275 48 H 5.787800 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861526 6.237665 5.764881 10.338657 6.787230 27 C 4.890996 7.260241 6.598827 10.626970 7.436418 28 C 6.141499 8.544421 7.948744 11.976809 8.818225 29 C 6.575617 8.973483 8.566963 12.993204 9.585395 30 C 5.852703 8.172977 7.947435 12.766203 9.097031 31 C 4.503401 6.807082 6.584409 11.502319 7.754232 32 H 6.765169 7.987396 7.079941 8.921784 7.171923 33 H 5.695443 7.607644 7.195568 11.282213 8.062655 34 H 2.528594 4.285028 3.268251 7.144379 3.860616 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738430 2.724066 4.589790 2.159493 38 H 6.862801 5.072329 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192729 6.354898 9.899635 7.007737 42 H 7.641417 10.040510 9.645604 14.019820 10.659514 43 H 6.483961 8.708270 8.626723 13.635188 9.850063 44 H 3.354162 5.081517 4.947943 9.821605 6.066611 45 H 2.562934 3.917200 3.497396 8.054374 4.422380 46 H 2.755916 4.794823 4.180320 8.563289 5.076328 47 H 2.696835 4.495075 4.398511 9.429347 5.584008 48 H 3.437352 5.711761 5.402545 10.237530 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095299 9.064669 7.974356 6.757408 27 C 8.753687 9.675557 9.449547 8.246414 7.150945 28 C 10.135472 11.061961 10.819601 9.598916 8.523085 29 C 10.860853 11.886312 11.773409 10.611645 9.455968 30 C 10.304104 11.426249 11.474100 10.408343 9.168040 31 C 8.939531 10.082261 10.184400 9.166579 7.897625 32 H 7.961477 8.409836 8.122390 7.342294 6.833065 33 H 9.074350 10.042608 10.102600 9.204902 8.143772 34 H 5.179016 6.061207 5.892635 4.777461 3.602362 35 H 6.795759 8.068050 8.396395 7.547402 6.171041 36 H 2.926241 4.245354 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346638 9.153974 8.794087 7.535915 6.541455 42 H 11.940591 12.956669 12.818199 11.637413 10.501602 43 H 11.006189 12.180328 12.314510 11.298492 10.026352 44 H 7.009805 8.170424 8.493605 7.737356 6.503353 45 H 5.354453 6.448473 6.740294 6.029095 4.845209 46 H 6.433710 7.419198 7.289175 6.131994 4.900359 47 H 6.785124 7.937602 8.078423 7.110112 5.798156 48 H 7.830424 8.931628 8.923134 7.811594 6.529205 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489719 6.288512 7.070873 7.125295 33 H 3.023685 3.474734 3.842840 3.850832 3.438843 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018162 4.061891 36 H 7.288554 8.333953 9.611407 10.006646 9.159536 37 H 8.325736 9.173666 10.536556 11.145113 10.464829 38 H 10.067706 10.692649 12.078846 12.871383 12.364741 39 H 8.216020 8.306848 9.612549 10.720278 10.656644 40 H 5.950267 6.228689 7.581898 8.567277 8.372378 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944690 4.015156 45 H 3.456324 4.470863 5.686729 6.108038 5.410792 46 H 3.350507 3.703023 4.814132 5.530163 5.300870 47 H 4.011209 4.738133 5.668118 6.001977 5.446020 48 H 2.670072 3.182462 3.949124 4.294573 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418148 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862888 4.853651 0.000000 35 H 2.791644 7.124066 4.752215 3.541857 0.000000 36 H 7.798265 8.806768 8.537917 5.323974 5.198299 37 H 9.082752 8.425486 9.242991 5.705999 6.799972 38 H 11.007770 9.174150 10.884085 7.083638 8.937510 39 H 9.486309 7.381448 9.486352 5.055315 8.092462 40 H 7.157375 6.448783 7.553628 2.814711 5.629188 41 H 3.371398 5.128030 4.042781 3.179068 4.515194 42 H 3.388392 7.834740 4.611966 6.934997 6.025914 43 H 2.133653 7.924414 3.976081 6.558098 4.528852 44 H 2.785124 5.162858 2.717444 3.615224 2.595564 45 H 4.093637 4.587898 3.808333 2.507212 3.089915 46 H 4.294061 7.284422 6.152563 2.665237 3.062199 47 H 4.448209 8.523815 6.767994 3.942087 2.518463 48 H 3.120807 7.771663 5.644180 3.757203 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879626 10.194093 7.491495 5.571822 42 H 11.068998 12.228254 13.945838 11.707588 9.593804 43 H 9.642447 11.080585 13.085186 11.601544 9.275526 44 H 5.970034 7.005041 8.972216 8.267522 6.075644 45 H 4.825218 5.458142 7.269068 6.604380 4.537482 46 H 5.807192 6.869177 8.447675 6.360210 4.012903 47 H 5.387700 6.975031 8.873095 7.526430 5.129187 48 H 6.709989 8.108904 9.924238 8.078587 5.685024 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941258 4.488311 0.000000 45 H 4.550862 7.162900 6.057596 1.779488 0.000000 46 H 3.532099 6.495031 6.137274 4.755936 4.368283 47 H 4.903768 6.924686 6.030561 4.929583 4.843700 48 H 3.521078 5.198990 4.637157 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240243704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000035 -0.000009 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1110 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000004216 -0.000002128 2 9 -0.000001241 -0.000001883 -0.000000547 3 9 0.000001964 0.000004360 0.000001536 4 8 0.000000725 0.000001324 0.000000462 5 7 -0.000002784 0.000001017 0.000001469 6 7 -0.000003097 0.000002253 0.000002020 7 7 -0.000004026 0.000003274 0.000002747 8 7 0.000000634 -0.000001442 -0.000000701 9 7 0.000001321 0.000001561 0.000000478 10 6 -0.000003869 0.000003124 0.000002838 11 6 -0.000003590 0.000001788 0.000001830 12 6 -0.000002071 -0.000000364 0.000000458 13 6 0.000000053 -0.000000045 -0.000000034 14 6 0.000000856 -0.000001560 -0.000001123 15 6 0.000002923 -0.000001240 -0.000001516 16 6 0.000000902 -0.000002348 -0.000001169 17 6 0.000000208 -0.000003960 -0.000001882 18 6 0.000000611 -0.000002223 -0.000001461 19 6 0.000000846 0.000001163 -0.000000113 20 6 0.000000623 -0.000001439 -0.000000967 21 6 -0.000000141 -0.000002204 -0.000001104 22 6 0.000000132 -0.000001509 -0.000000690 23 6 0.000001064 0.000000082 -0.000000146 24 6 0.000001653 0.000000961 0.000000048 25 6 0.000001423 0.000000209 -0.000000345 26 6 0.000000269 0.000000615 0.000000246 27 6 0.000000970 0.000002282 0.000000820 28 6 0.000001201 0.000002789 0.000001039 29 6 0.000000560 0.000001821 0.000000727 30 6 -0.000000290 0.000000250 0.000000161 31 6 -0.000000330 -0.000000368 -0.000000018 32 1 -0.000004122 0.000004294 0.000003339 33 1 -0.000003544 0.000001305 0.000001685 34 1 0.000000680 0.000000874 0.000000160 35 1 0.000000304 -0.000002501 -0.000001323 36 1 -0.000000279 -0.000004887 -0.000002297 37 1 -0.000000882 -0.000003454 -0.000001412 38 1 -0.000000574 -0.000002051 -0.000000859 39 1 0.000002338 0.000002226 0.000000361 40 1 0.000002082 0.000000785 -0.000000161 41 1 0.000001500 0.000003064 0.000001010 42 1 0.000000698 0.000002336 0.000000905 43 1 -0.000000771 -0.000000589 -0.000000069 44 1 -0.000002651 -0.000001291 0.000000196 45 1 -0.000002202 -0.000000864 0.000000198 46 1 0.000003466 -0.000000203 -0.000001151 47 1 0.000003540 -0.000002312 -0.000002195 48 1 0.000003129 -0.000000802 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000071 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 88 DE= -5.28D-11 DEPred=-3.51D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00113 0.00219 0.00307 0.00434 0.00695 Eigenvalues --- 0.01026 0.01074 0.01297 0.01470 0.01646 Eigenvalues --- 0.01673 0.01828 0.01934 0.02101 0.02113 Eigenvalues --- 0.02153 0.02162 0.02192 0.02201 0.02202 Eigenvalues --- 0.02210 0.02224 0.02227 0.02230 0.02237 Eigenvalues --- 0.02262 0.02270 0.02287 0.02300 0.02465 Eigenvalues --- 0.02487 0.02753 0.02917 0.03570 0.04602 Eigenvalues --- 0.04973 0.05248 0.05358 0.05575 0.05588 Eigenvalues --- 0.05684 0.05984 0.06502 0.06902 0.07728 Eigenvalues --- 0.08071 0.08219 0.08641 0.09574 0.12892 Eigenvalues --- 0.15415 0.15496 0.15899 0.15977 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16035 0.16069 0.16131 0.16816 0.18054 Eigenvalues --- 0.18906 0.19899 0.21902 0.22038 0.22250 Eigenvalues --- 0.22934 0.23026 0.23514 0.23793 0.24185 Eigenvalues --- 0.24612 0.24837 0.24930 0.24967 0.24997 Eigenvalues --- 0.25264 0.25923 0.26082 0.27876 0.28251 Eigenvalues --- 0.29041 0.29528 0.30082 0.31017 0.32883 Eigenvalues --- 0.33396 0.33715 0.34350 0.34550 0.34647 Eigenvalues --- 0.34696 0.34770 0.35027 0.35401 0.35490 Eigenvalues --- 0.35515 0.35552 0.35588 0.35602 0.35755 Eigenvalues --- 0.35860 0.36018 0.36449 0.36598 0.37306 Eigenvalues --- 0.39071 0.39517 0.40430 0.42509 0.42987 Eigenvalues --- 0.43271 0.44276 0.45821 0.46008 0.46706 Eigenvalues --- 0.46961 0.47296 0.47617 0.47769 0.48019 Eigenvalues --- 0.48605 0.49385 0.50532 0.50914 0.52750 Eigenvalues --- 0.53634 0.53987 0.54606 0.57381 0.60315 Eigenvalues --- 0.65094 0.69573 1.30063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.03425290D-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: 0.51841 0.48159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 -0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.293213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964113 7.929946 6.648886 2 9 0 -2.037575 10.789930 2.893214 3 9 0 2.327140 9.578267 -0.075642 4 8 0 1.106921 8.410611 4.411579 5 7 0 1.141253 11.148681 5.065996 6 7 0 2.166181 10.869337 5.895530 7 7 0 2.746635 12.497968 4.439404 8 7 0 -0.478319 7.356341 6.487917 9 7 0 3.707272 4.247019 12.059630 10 6 0 3.101856 11.703113 5.483625 11 6 0 1.508025 12.114901 4.201991 12 6 0 -0.087021 10.386197 5.128825 13 6 0 -0.047951 9.169284 4.169092 14 6 0 -1.327991 8.296898 4.356264 15 6 0 -1.292873 7.067521 3.438573 16 6 0 -1.457409 7.851006 5.789339 17 6 0 -2.195847 7.247668 8.025652 18 6 0 -0.874414 7.014074 7.765974 19 6 0 2.936633 4.718678 11.336183 20 6 0 0.109131 6.433437 8.698339 21 6 0 -0.140608 6.390726 10.075611 22 6 0 0.781073 5.827096 10.943556 23 6 0 1.976458 5.303309 10.438309 24 6 0 2.241965 5.350212 9.066001 25 6 0 1.311255 5.912894 8.205217 26 6 0 0.046132 9.669475 2.732556 27 6 0 1.161512 9.374755 1.949903 28 6 0 1.245197 9.874586 0.659130 29 6 0 0.256638 10.669345 0.100951 30 6 0 -0.860708 10.970351 0.873264 31 6 0 -0.943758 10.468651 2.161016 32 1 0 4.072699 11.744278 5.955856 33 1 0 0.845914 12.498888 3.437748 34 1 0 1.017188 8.018955 5.297474 35 1 0 -2.197838 8.911695 4.109466 36 1 0 -2.752756 7.038235 8.926573 37 1 0 -1.053526 6.817892 10.477056 38 1 0 0.588002 5.796989 12.009898 39 1 0 3.171677 4.944651 8.683169 40 1 0 1.506369 5.947836 7.139667 41 1 0 1.959983 8.766591 2.354915 42 1 0 0.366803 11.039867 -0.911010 43 1 0 -1.666943 11.587369 0.494296 44 1 0 -0.928746 11.038050 4.887270 45 1 0 -0.183405 10.043606 6.160896 46 1 0 -0.398657 6.477204 3.647659 47 1 0 -2.175077 6.444804 3.602913 48 1 0 -1.273738 7.373821 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810723 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670107 4.225452 4.794529 0.000000 5 N 5.451590 3.867122 5.505358 2.815398 0.000000 6 N 5.960494 5.166408 6.111273 3.060960 1.347826 7 N 7.639456 5.310063 5.393169 4.404080 2.188708 8 N 2.556190 5.209866 7.475819 2.817029 4.361963 9 N 9.345987 12.642631 13.326357 9.087905 10.155211 10 C 7.238136 5.827340 6.001717 3.996200 2.079849 11 C 6.595541 4.004963 5.040200 3.731833 1.347073 12 C 4.076937 2.994265 5.793738 2.417204 1.447062 13 C 4.023598 2.865827 4.881198 1.402894 2.477228 14 C 2.840363 2.976447 5.885888 2.438193 3.838432 15 C 3.720608 3.835144 5.635429 2.917129 5.022882 16 C 1.736436 4.166702 7.190566 2.964316 4.260391 17 C 1.717912 6.238156 9.566612 5.032120 5.925682 18 C 2.540383 6.273262 8.849631 4.138595 5.333645 19 C 8.191569 11.527644 12.418408 8.057814 9.158798 20 C 3.985553 7.568809 9.580829 4.825052 6.040922 21 C 4.699343 8.633557 10.922369 6.141459 7.026916 22 C 6.073927 9.868258 11.742416 7.031889 7.936921 23 C 6.757825 10.155980 11.355237 6.836147 7.982963 24 C 6.292911 9.274066 10.072405 5.684893 7.129786 25 C 4.976891 7.950945 9.112608 4.546651 6.107134 26 C 5.236905 2.371300 3.619019 2.351410 2.971915 27 C 6.417842 3.623081 2.345834 2.644315 3.585702 28 C 7.574766 4.074995 1.341005 4.030286 4.588527 29 C 7.794420 3.615893 2.347043 4.940280 5.065962 30 C 6.857564 2.344731 3.605647 4.789937 4.649585 31 C 5.537855 1.354906 4.061305 3.675030 3.639866 32 H 8.034062 6.901160 6.642105 4.721649 3.120891 33 H 6.760395 3.395816 4.802912 4.210757 2.135760 34 H 4.205353 4.773924 5.746112 0.972757 3.140726 35 H 2.828367 2.243372 6.199586 3.356157 4.131415 36 H 2.455134 7.140597 10.644106 6.096368 6.852966 37 H 4.420621 8.617430 11.419633 6.632820 7.269963 38 H 6.775506 10.720870 12.782134 8.052003 8.784331 39 H 7.120268 9.737925 9.944869 5.875592 7.463013 40 H 4.914757 7.351039 8.118767 3.696929 5.610901 41 H 6.586720 4.512665 2.588674 2.254840 3.700626 42 H 8.827153 4.507285 2.583996 5.982534 6.027953 43 H 7.275875 2.555011 4.507107 5.755971 5.383200 44 H 4.111730 2.295065 6.112467 3.357627 2.080644 45 H 3.526759 3.830495 6.738975 2.718772 2.043213 46 H 4.207064 4.674917 5.559634 2.566788 5.119151 47 H 3.479393 4.404849 6.604567 3.910223 5.938444 48 H 4.615495 3.536417 4.889420 3.290642 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436828 6.405705 0.000000 9 N 9.177483 11.272480 7.630926 0.000000 10 C 1.319218 1.359549 5.720199 9.960105 0.000000 11 C 2.202878 1.318052 5.640471 11.335023 2.086254 12 C 2.428616 3.600623 3.343691 10.006109 3.468297 13 C 3.282247 4.354643 2.974715 10.029505 4.250832 14 C 4.603914 5.853075 2.480028 10.054712 5.700596 15 C 5.696973 6.841714 3.169450 10.357572 6.707056 16 C 4.717203 6.410192 1.300509 8.887024 5.976545 17 C 6.056500 8.053257 2.307886 7.753946 7.374181 18 C 5.254220 7.365538 1.381110 6.861773 6.557966 19 C 8.247722 10.398029 6.490365 1.157463 9.113839 20 C 5.635993 7.865971 2.466336 5.387514 6.860049 21 C 6.546168 8.797806 3.730684 4.830941 7.734426 22 C 7.268101 9.521973 4.876205 3.507835 8.350117 23 C 7.187038 9.399104 5.083941 2.596179 8.171469 24 C 6.365404 8.529390 4.251001 3.510837 7.343852 25 C 5.534608 7.720418 2.869710 4.834514 6.643790 26 C 3.992327 4.266898 4.441664 11.393036 4.587103 27 C 4.337177 4.297057 5.230355 11.618139 4.655468 28 C 5.409031 4.840136 6.579272 12.950008 5.483288 29 C 6.104382 5.325986 7.232530 14.005825 6.175526 30 C 5.864759 5.297537 6.688170 13.827668 6.123258 31 C 4.876357 4.788338 5.350251 12.582661 5.378720 32 H 2.098565 2.150842 6.344198 9.674631 1.080385 33 H 3.230979 2.148501 6.123962 12.272634 3.147721 34 H 3.130899 4.877379 2.023056 8.197000 4.237158 35 H 5.105590 6.117028 3.321582 10.946900 6.145493 36 H 6.932569 8.954701 3.349821 7.703173 8.239627 37 H 6.911664 9.119086 4.066204 5.637297 8.128157 38 H 8.099683 10.338046 5.836170 3.483492 9.153906 39 H 6.624490 8.674261 4.894675 3.489131 7.477885 40 H 5.119024 7.192628 2.519454 5.651795 6.197682 41 H 4.123107 4.345928 5.001583 10.847167 4.440255 42 H 7.042430 6.034617 8.308232 15.017956 6.986543 43 H 6.661961 5.989385 7.432221 14.714613 6.902771 44 H 3.259390 3.979997 4.039795 10.911165 4.128402 45 H 2.504557 4.191964 2.723106 9.139630 3.742406 46 H 5.560769 6.838810 2.974272 9.622558 6.552442 47 H 6.609016 7.846257 3.468881 10.533202 7.683287 48 H 6.028167 6.827840 4.174212 11.317449 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331487 1.550319 0.000000 14 C 4.758565 2.549908 1.560319 0.000000 15 C 5.822705 3.914670 2.549686 1.534522 0.000000 16 C 5.430863 2.956592 2.519847 1.506410 2.483348 17 C 7.213113 4.763309 4.814470 3.913881 4.678579 18 C 6.663064 4.352672 4.273819 3.671170 4.347914 19 C 10.375054 8.932779 8.948901 8.928043 9.261643 20 C 7.379234 5.329561 5.293734 4.938768 5.480221 21 C 8.365619 6.359036 6.528088 6.144453 6.770231 22 C 9.247359 7.439764 7.599399 7.344419 7.884457 23 C 9.247101 7.634416 7.638526 7.541368 7.924473 24 C 8.364106 6.803430 6.618817 6.603724 6.863831 25 C 7.384405 5.606229 5.361141 5.240567 5.552976 26 C 3.205695 2.504700 1.524033 2.531523 3.010243 27 C 3.563759 3.561937 2.535709 3.626289 3.682863 28 C 4.199995 4.691985 3.806509 4.772755 4.695393 29 C 4.524835 5.047552 4.346576 5.123206 5.149159 30 C 4.242795 4.364588 3.842772 4.415540 4.690380 31 C 3.589841 3.090096 2.554055 3.111794 3.649894 32 H 3.129051 4.453272 5.177150 6.603831 7.549711 33 H 1.081621 2.862442 3.524219 4.819363 5.837308 34 H 4.268229 2.617547 1.931586 2.542242 3.114021 35 H 4.899236 2.769260 2.166084 1.093398 2.161027 36 H 8.139316 5.721703 5.872901 4.949941 5.678931 37 H 8.602109 6.501577 6.806661 6.302926 7.046973 38 H 10.085924 8.298533 8.558916 8.276393 8.866766 39 H 8.617493 7.270687 6.970683 7.085667 7.207258 40 H 6.831005 5.126540 4.649511 4.615086 4.773630 41 H 3.850603 3.808927 2.735909 3.877729 3.826517 42 H 5.347978 6.092032 5.429414 6.175790 6.119880 43 H 4.909757 5.041609 4.687471 5.084966 5.407192 44 H 2.750830 1.091679 2.187205 2.820511 4.242218 45 H 3.314892 1.091709 2.179466 2.760030 4.183186 46 H 5.977152 4.191801 2.764450 2.162653 1.091702 47 H 6.787793 4.714123 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937291 3.764350 2.456650 2.420234 25 C 4.154305 3.756811 2.486501 3.724373 1.399727 26 C 3.861526 6.237666 5.764881 10.338655 6.787230 27 C 4.890995 7.260240 6.598825 10.626964 7.436414 28 C 6.141498 8.544420 7.948742 11.976803 8.818222 29 C 6.575617 8.973485 8.566962 12.993200 9.585393 30 C 5.852705 8.172980 7.947437 12.766201 9.097031 31 C 4.503402 6.807086 6.584411 11.502319 7.754234 32 H 6.765160 7.987379 7.079921 8.921750 7.171898 33 H 5.695444 7.607659 7.195571 11.282201 8.062653 34 H 2.528590 4.285024 3.268247 7.144376 3.860612 35 H 2.120205 4.255056 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817171 2.738427 2.724066 4.589790 2.159493 38 H 6.862802 5.072327 4.650898 2.670713 3.405995 39 H 6.184625 5.877629 4.636229 2.672975 3.405275 40 H 3.772190 4.022553 2.682770 4.600787 2.148847 41 H 4.930733 7.192726 6.354894 9.899627 7.007731 42 H 7.641417 10.040511 9.645604 14.019815 10.659512 43 H 6.483964 8.708275 8.626726 13.635187 9.850065 44 H 3.354171 5.081533 4.947956 9.821614 6.066622 45 H 2.562935 3.917206 3.497403 8.054383 4.422388 46 H 2.755917 4.794823 4.180322 8.563293 5.076331 47 H 2.696833 4.495069 4.398507 9.429346 5.584005 48 H 3.437351 5.711758 5.402546 10.237534 6.526017 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095303 9.064667 7.974349 6.757400 27 C 8.753689 9.675558 9.449542 8.246404 7.150935 28 C 10.135474 11.061962 10.819595 9.598905 8.523074 29 C 10.860857 11.886315 11.773405 10.611635 9.455959 30 C 10.304110 11.426254 11.474099 10.408336 9.168033 31 C 8.939538 10.082266 10.184400 9.166574 7.897619 32 H 7.961460 8.409816 8.122358 7.342252 6.833025 33 H 9.074364 10.042618 10.102591 9.204876 8.143747 34 H 5.179016 6.061208 5.892632 4.777453 3.602352 35 H 6.795761 8.068051 8.396395 7.547400 6.171039 36 H 2.926238 4.245353 5.259351 5.274097 4.278193 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346637 9.153972 8.794080 7.535902 6.541442 42 H 11.940595 12.956672 12.818195 11.637403 10.501593 43 H 11.006197 12.180335 12.314510 11.298486 10.026347 44 H 7.009826 8.170442 8.493615 7.737358 6.503354 45 H 5.354470 6.448489 6.740303 6.029096 4.845208 46 H 6.433711 7.419199 7.289179 6.132000 4.900366 47 H 6.785117 7.937596 8.078421 7.110114 5.798159 48 H 7.830424 8.931629 8.923137 7.811599 6.529210 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559471 5.489746 6.288547 7.070906 7.125322 33 H 3.023660 3.474693 3.842799 3.850804 3.438831 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061894 36 H 7.288556 8.333952 9.611406 10.006648 9.159540 37 H 8.325746 9.173673 10.536563 11.145122 10.464841 38 H 10.067713 10.692653 12.078850 12.871389 12.364750 39 H 8.216008 8.306832 9.612532 10.720263 10.656632 40 H 5.950253 6.228671 7.581881 8.567262 8.372365 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944686 4.015153 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350499 3.703013 4.814121 5.530153 5.300861 47 H 4.011208 4.738130 5.668115 6.001975 5.446018 48 H 2.670070 3.182462 3.949122 4.294569 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418168 0.000000 33 H 2.992463 4.162024 0.000000 34 H 4.436631 4.862884 4.853629 0.000000 35 H 2.791646 7.124066 4.752219 3.541856 0.000000 36 H 7.798269 8.806749 8.537937 5.323970 5.198299 37 H 9.082765 8.425480 9.243021 5.706003 6.799975 38 H 11.007779 9.174136 10.884104 7.083641 8.937512 39 H 9.486299 7.381396 9.486312 5.055304 8.092459 40 H 7.157364 6.448736 7.553587 2.814695 5.629185 41 H 3.371398 5.128057 4.042737 3.179068 4.515195 42 H 3.388392 7.834776 4.611940 6.934997 6.025917 43 H 2.133653 7.924440 3.976082 6.558098 4.528855 44 H 2.785122 5.162857 2.717458 3.615226 2.595565 45 H 4.093635 4.587892 3.808339 2.507216 3.089908 46 H 4.294053 7.284427 6.152536 2.665240 3.062199 47 H 4.448208 8.523818 6.767983 3.942086 2.518464 48 H 3.120801 7.771678 5.644159 3.757208 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310828 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288182 4.957761 4.297554 0.000000 40 H 4.745751 4.295140 4.958357 2.482344 0.000000 41 H 8.269451 8.879630 10.194094 7.491477 5.571803 42 H 11.069000 12.228264 13.945844 11.707573 9.593789 43 H 9.642453 11.080599 13.085196 11.601533 9.275515 44 H 5.970051 7.005070 8.972239 8.267517 6.075636 45 H 4.825224 5.458166 7.269088 6.604375 4.537472 46 H 5.807192 6.869176 8.447676 6.360218 4.012913 47 H 5.387693 6.975020 8.873087 7.526436 5.129195 48 H 6.709985 8.108903 9.924238 8.078593 5.685031 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941254 4.488307 0.000000 45 H 4.550865 7.162899 6.057594 1.779488 0.000000 46 H 3.532090 6.495020 6.137265 4.755938 4.368285 47 H 4.903765 6.924684 6.030561 4.929586 4.843697 48 H 3.521081 5.198986 4.637150 4.447562 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241600552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000010 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3230 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2931 929. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 -0.000004401 -0.000002116 2 9 -0.000001168 -0.000001899 -0.000000570 3 9 0.000002025 0.000004337 0.000001506 4 8 0.000000773 0.000001216 0.000000340 5 7 -0.000002881 0.000001220 0.000001270 6 7 -0.000003024 0.000001772 0.000001808 7 7 -0.000004127 0.000003188 0.000002826 8 7 0.000000847 -0.000001307 -0.000000896 9 7 0.000001270 0.000001620 0.000000440 10 6 -0.000003710 0.000003476 0.000002763 11 6 -0.000003731 0.000001792 0.000002098 12 6 -0.000002012 -0.000000378 0.000000471 13 6 -0.000000123 -0.000000006 0.000000142 14 6 0.000001001 -0.000001528 -0.000001047 15 6 0.000002854 -0.000001198 -0.000001454 16 6 0.000000530 -0.000002180 -0.000001342 17 6 -0.000000045 -0.000003937 -0.000001895 18 6 0.000000357 -0.000002255 -0.000001202 19 6 0.000001096 0.000000984 0.000000093 20 6 0.000000544 -0.000001421 -0.000000820 21 6 -0.000000175 -0.000002215 -0.000000962 22 6 0.000000039 -0.000001440 -0.000000686 23 6 0.000000912 0.000000176 -0.000000151 24 6 0.000001719 0.000000942 -0.000000051 25 6 0.000001611 0.000000123 -0.000000427 26 6 0.000000194 0.000000708 0.000000245 27 6 0.000001143 0.000002220 0.000000725 28 6 0.000001033 0.000002883 0.000001001 29 6 0.000000558 0.000001820 0.000000737 30 6 -0.000000183 0.000000205 0.000000191 31 6 -0.000000478 -0.000000252 -0.000000134 32 1 -0.000004090 0.000004233 0.000003336 33 1 -0.000003509 0.000001339 0.000001769 34 1 0.000000684 0.000000868 0.000000221 35 1 0.000000339 -0.000002530 -0.000001324 36 1 -0.000000219 -0.000004920 -0.000002331 37 1 -0.000000859 -0.000003446 -0.000001432 38 1 -0.000000558 -0.000002043 -0.000000849 39 1 0.000002388 0.000002200 0.000000344 40 1 0.000002086 0.000000784 -0.000000288 41 1 0.000001514 0.000003032 0.000001040 42 1 0.000000700 0.000002326 0.000000951 43 1 -0.000000751 -0.000000602 -0.000000038 44 1 -0.000002628 -0.000001329 0.000000158 45 1 -0.000002263 -0.000000821 0.000000267 46 1 0.000003523 -0.000000236 -0.000001151 47 1 0.000003549 -0.000002306 -0.000002207 48 1 0.000003145 -0.000000814 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000044 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 89 DE= 3.41D-11 DEPred=-2.29D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00140 0.00259 0.00336 0.00407 0.00696 Eigenvalues --- 0.01005 0.01020 0.01294 0.01466 0.01645 Eigenvalues --- 0.01663 0.01824 0.01936 0.02099 0.02105 Eigenvalues --- 0.02153 0.02162 0.02192 0.02200 0.02204 Eigenvalues --- 0.02209 0.02222 0.02228 0.02230 0.02237 Eigenvalues --- 0.02262 0.02266 0.02286 0.02297 0.02467 Eigenvalues --- 0.02488 0.02790 0.02905 0.03576 0.04608 Eigenvalues --- 0.04948 0.05099 0.05341 0.05544 0.05577 Eigenvalues --- 0.05687 0.05984 0.06506 0.07024 0.07275 Eigenvalues --- 0.07963 0.08190 0.08658 0.09500 0.12784 Eigenvalues --- 0.15020 0.15367 0.15880 0.15971 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16055 0.16154 0.16860 0.17611 Eigenvalues --- 0.18892 0.19778 0.21918 0.22031 0.22148 Eigenvalues --- 0.22783 0.22976 0.23445 0.23732 0.24161 Eigenvalues --- 0.24625 0.24787 0.24930 0.24972 0.25000 Eigenvalues --- 0.25270 0.25873 0.26135 0.27489 0.28098 Eigenvalues --- 0.29012 0.29526 0.30162 0.31071 0.32713 Eigenvalues --- 0.33434 0.33667 0.34136 0.34557 0.34590 Eigenvalues --- 0.34702 0.34762 0.35032 0.35397 0.35490 Eigenvalues --- 0.35529 0.35548 0.35581 0.35595 0.35752 Eigenvalues --- 0.35862 0.36008 0.36334 0.36662 0.37438 Eigenvalues --- 0.39097 0.39545 0.40601 0.42540 0.42971 Eigenvalues --- 0.43150 0.44262 0.45816 0.45968 0.46677 Eigenvalues --- 0.46936 0.47130 0.47596 0.47792 0.47999 Eigenvalues --- 0.48530 0.49271 0.50359 0.50889 0.52759 Eigenvalues --- 0.53427 0.53895 0.54573 0.57843 0.60326 Eigenvalues --- 0.65049 0.70069 1.30139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.50664505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68664 0.31336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 -0.00000 -0.00000 -0.00000 -0.00000 0.00384 D101 -3.10694 -0.00000 -0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.774943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964107 7.929960 6.648889 2 9 0 -2.037575 10.789924 2.893213 3 9 0 2.327146 9.578277 -0.075640 4 8 0 1.106925 8.410610 4.411578 5 7 0 1.141248 11.148686 5.065992 6 7 0 2.166186 10.869339 5.895512 7 7 0 2.746614 12.497992 4.439401 8 7 0 -0.478317 7.356335 6.487917 9 7 0 3.707261 4.246999 12.059630 10 6 0 3.101851 11.703127 5.483609 11 6 0 1.508003 12.114919 4.201996 12 6 0 -0.087020 10.386193 5.128826 13 6 0 -0.047948 9.169282 4.169092 14 6 0 -1.327986 8.296893 4.356262 15 6 0 -1.292862 7.067513 3.438575 16 6 0 -1.457406 7.851005 5.789339 17 6 0 -2.195842 7.247682 8.025656 18 6 0 -0.874413 7.014077 7.765975 19 6 0 2.936625 4.718662 11.336184 20 6 0 0.109131 6.433435 8.698341 21 6 0 -0.140601 6.390740 10.075614 22 6 0 0.781077 5.827106 10.943559 23 6 0 1.976452 5.303298 10.438310 24 6 0 2.241953 5.350186 9.066000 25 6 0 1.311245 5.912872 8.205217 26 6 0 0.046135 9.669475 2.732557 27 6 0 1.161517 9.374759 1.949904 28 6 0 1.245202 9.874591 0.659132 29 6 0 0.256641 10.669347 0.100953 30 6 0 -0.860707 10.970349 0.873265 31 6 0 -0.943756 10.468648 2.161016 32 1 0 4.072698 11.744294 5.955831 33 1 0 0.845883 12.498909 3.437764 34 1 0 1.017193 8.018953 5.297473 35 1 0 -2.197834 8.911687 4.109461 36 1 0 -2.752750 7.038256 8.926580 37 1 0 -1.053511 6.817922 10.477060 38 1 0 0.588013 5.797011 12.009902 39 1 0 3.171656 4.944609 8.683167 40 1 0 1.506353 5.947803 7.139664 41 1 0 1.959990 8.766597 2.354917 42 1 0 0.366805 11.039870 -0.911009 43 1 0 -1.666943 11.587364 0.494297 44 1 0 -0.928750 11.038043 4.887272 45 1 0 -0.183401 10.043602 6.160897 46 1 0 -0.398647 6.477198 3.647667 47 1 0 -2.175066 6.444797 3.602912 48 1 0 -1.273722 7.373811 2.390231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810712 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670105 4.225452 4.794529 0.000000 5 N 5.451578 3.867117 5.505354 2.815403 0.000000 6 N 5.960489 5.166403 6.111253 3.060954 1.347826 7 N 7.639443 5.310052 5.393170 4.404094 2.188708 8 N 2.556190 5.209867 7.475823 2.817032 4.361970 9 N 9.345987 12.642634 13.326365 9.087909 10.155228 10 C 7.238129 5.827332 6.001700 3.996204 2.079849 11 C 6.595524 4.004954 5.040210 3.731848 1.347073 12 C 4.076923 2.994265 5.793737 2.417205 1.447061 13 C 4.023592 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885889 2.438193 3.838432 15 C 3.720616 3.835148 5.635433 2.917126 5.022883 16 C 1.736436 4.166699 7.190568 2.964317 4.260391 17 C 1.717912 6.238148 9.566613 5.032120 5.925674 18 C 2.540383 6.273259 8.849634 4.138597 5.333647 19 C 8.191569 11.527646 12.418415 8.057819 9.158814 20 C 3.985553 7.568808 9.580833 4.825055 6.040928 21 C 4.699343 8.633551 10.922368 6.141457 7.026912 22 C 6.073927 9.868254 11.742417 7.031888 7.936922 23 C 6.757824 10.155981 11.355243 6.836151 7.982977 24 C 6.292910 9.274071 10.072416 5.684903 7.129811 25 C 4.976890 7.950950 9.112619 4.546662 6.107157 26 C 5.236901 2.371300 3.619019 2.351410 2.971911 27 C 6.417841 3.623081 2.345834 2.644315 3.585698 28 C 7.574764 4.074994 1.341005 4.030287 4.588522 29 C 7.794416 3.615893 2.347043 4.940280 5.065956 30 C 6.857557 2.344731 3.605647 4.789937 4.649580 31 C 5.537848 1.354906 4.061305 3.675030 3.639861 32 H 8.034059 6.901152 6.642080 4.721650 3.120891 33 H 6.760373 3.395806 4.802941 4.210777 2.135760 34 H 4.205353 4.773924 5.746112 0.972757 3.140732 35 H 2.828366 2.243372 6.199585 3.356156 4.131415 36 H 2.455134 7.140588 10.644107 6.096367 6.852955 37 H 4.420622 8.617419 11.419627 6.632813 7.269947 38 H 6.775507 10.720863 12.782131 8.052000 8.784326 39 H 7.120267 9.737934 9.944886 5.875606 7.463048 40 H 4.914755 7.351048 8.118784 3.696947 5.610936 41 H 6.586721 4.512665 2.588674 2.254840 3.700624 42 H 8.827149 4.507285 2.583996 5.982534 6.027947 43 H 7.275868 2.555011 4.507107 5.755971 5.383194 44 H 4.111709 2.295066 6.112469 3.357627 2.080643 45 H 3.526747 3.830498 6.738974 2.718772 2.043214 46 H 4.207070 4.674922 5.559645 2.566786 5.119153 47 H 3.479407 4.404850 6.604571 3.910221 5.938444 48 H 4.615503 3.536424 4.889421 3.290635 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436839 6.405719 0.000000 9 N 9.177507 11.272516 7.630925 0.000000 10 C 1.319218 1.359549 5.720214 9.960141 0.000000 11 C 2.202878 1.318052 5.640481 11.335047 2.086254 12 C 2.428617 3.600622 3.343693 10.006114 3.468298 13 C 3.282242 4.354647 2.974717 10.029509 4.250831 14 C 4.603913 5.853077 2.480027 10.054711 5.700597 15 C 5.696967 6.841719 3.169446 10.357563 6.707055 16 C 4.717206 6.410195 1.300509 8.887024 5.976549 17 C 6.056501 8.053251 2.307886 7.753945 7.374181 18 C 5.254229 7.365545 1.381110 6.861773 6.557977 19 C 8.247746 10.398062 6.490365 1.157463 9.113873 20 C 5.636007 7.865986 2.466336 5.387514 6.860068 21 C 6.546172 8.797808 3.730683 4.830941 7.734433 22 C 7.268110 9.521981 4.876204 3.507834 8.350130 23 C 7.187059 9.399131 5.083941 2.596179 8.171499 24 C 6.365437 8.529433 4.251002 3.510836 7.343896 25 C 5.534638 7.720457 2.869711 4.834514 6.643829 26 C 3.992315 4.266897 4.441666 11.393041 4.587094 27 C 4.337160 4.297059 5.230359 11.618145 4.655456 28 C 5.409012 4.840135 6.579275 12.950014 5.483272 29 C 6.104366 5.325978 7.232532 14.005830 6.175510 30 C 5.864747 5.297526 6.688171 13.827672 6.123243 31 C 4.876347 4.788330 5.350253 12.582665 5.378709 32 H 2.098565 2.150842 6.344214 9.674675 1.080385 33 H 3.230979 2.148501 6.123970 12.272656 3.147721 34 H 3.130900 4.877394 2.023060 8.197003 4.237167 35 H 5.105591 6.117026 3.321582 10.946901 6.145493 36 H 6.932568 8.954691 3.349821 7.703172 8.239625 37 H 6.911657 9.119071 4.066202 5.637298 8.128149 38 H 8.099686 10.338046 5.836170 3.483492 9.153911 39 H 6.624532 8.674319 4.894676 3.489131 7.477942 40 H 5.119064 7.192680 2.519455 5.651795 6.197733 41 H 4.123089 4.345936 5.001587 10.847173 4.440245 42 H 7.042413 6.034608 8.308234 15.017962 6.986525 43 H 6.661950 5.989372 7.432222 14.714617 6.902756 44 H 3.259392 3.979992 4.039792 10.911168 4.128402 45 H 2.504562 4.191964 2.723109 9.139634 3.742409 46 H 5.560763 6.838821 2.974264 9.622546 6.552443 47 H 6.609014 7.846261 3.468878 10.533194 7.683288 48 H 6.028158 6.827842 4.174207 11.317439 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549907 1.560319 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430863 2.956588 2.519846 1.506410 2.483349 17 C 7.213102 4.763298 4.814466 3.913881 4.678584 18 C 6.663065 4.352667 4.273818 3.671169 4.347913 19 C 10.375076 8.932784 8.948905 8.928042 9.261635 20 C 7.379243 5.329560 5.293735 4.938768 5.480217 21 C 8.365614 6.359027 6.528084 6.144451 6.770230 22 C 9.247361 7.439758 7.599397 7.344418 7.884454 23 C 9.247120 7.634420 7.638528 7.541367 7.924466 24 C 8.364139 6.803442 6.618825 6.603724 6.863821 25 C 7.384434 5.606240 5.361148 5.240567 5.552967 26 C 3.205699 2.504700 1.524033 2.531524 3.010246 27 C 3.563769 3.561936 2.535709 3.626291 3.682866 28 C 4.200002 4.691984 3.806509 4.772756 4.695398 29 C 4.524837 5.047553 4.346576 5.123206 5.149164 30 C 4.242792 4.364588 3.842772 4.415540 4.690384 31 C 3.589838 3.090096 2.554055 3.111795 3.649898 32 H 3.129051 4.453273 5.177147 6.603832 7.549709 33 H 1.081621 2.862441 3.524229 4.819366 5.837319 34 H 4.268243 2.617547 1.931586 2.542242 3.114016 35 H 4.899234 2.769262 2.166085 1.093398 2.161027 36 H 8.139301 5.721690 5.872897 4.949942 5.678937 37 H 8.602090 6.501559 6.806652 6.302924 7.046975 38 H 10.085918 8.298523 8.558911 8.276392 8.866765 39 H 8.617539 7.270706 6.970695 7.085668 7.207246 40 H 6.831048 5.126560 4.649525 4.615087 4.773617 41 H 3.850618 3.808926 2.735909 3.877731 3.826519 42 H 5.347979 6.092032 5.429414 6.175790 6.119885 43 H 4.909749 5.041610 4.687472 5.084966 5.407196 44 H 2.750824 1.091679 2.187204 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183186 46 H 5.977165 4.191800 2.764451 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171483 1.092275 48 H 5.787797 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724372 1.399728 26 C 3.861526 6.237663 5.764881 10.338659 6.787231 27 C 4.890996 7.260240 6.598827 10.626970 7.436418 28 C 6.141499 8.544420 7.948743 11.976808 8.818225 29 C 6.575617 8.973482 8.566963 12.993205 9.585395 30 C 5.852704 8.172976 7.947436 12.766205 9.097032 31 C 4.503401 6.807081 6.584409 11.502322 7.754234 32 H 6.765166 7.987384 7.079935 8.921792 7.171922 33 H 5.695442 7.607643 7.195569 11.282220 8.062658 34 H 2.528592 4.285025 3.268249 7.144380 3.860615 35 H 2.120205 4.255056 4.326946 9.806612 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636228 2.672974 3.405275 40 H 3.772191 4.022551 2.682769 4.600787 2.148847 41 H 4.930736 7.192727 6.354897 9.899633 7.007735 42 H 7.641417 10.040509 9.645604 14.019820 10.659514 43 H 6.483962 8.708269 8.626724 13.635191 9.850065 44 H 3.354163 5.081516 4.947947 9.821616 6.066618 45 H 2.562933 3.917195 3.497398 8.054386 4.422387 46 H 2.755916 4.794825 4.180318 8.563281 5.076324 47 H 2.696835 4.495078 4.398509 9.429338 5.584003 48 H 3.437352 5.711763 5.402544 10.237524 6.526013 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095301 9.064670 7.974357 6.757409 27 C 8.753687 9.675557 9.449547 8.246414 7.150945 28 C 10.135472 11.061961 10.819600 9.598915 8.523084 29 C 10.860854 11.886313 11.773410 10.611645 9.455968 30 C 10.304106 11.426252 11.474102 10.408344 9.168040 31 C 8.939534 10.082264 10.184403 9.166581 7.897626 32 H 7.961472 8.409835 8.122395 7.342302 6.833070 33 H 9.074356 10.042615 10.102606 9.204906 8.143774 34 H 5.179015 6.061207 5.892636 4.777462 3.602363 35 H 6.795761 8.068051 8.396396 7.547402 6.171041 36 H 2.926240 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346636 9.153973 8.794086 7.535914 6.541454 42 H 11.940592 12.956670 12.818200 11.637413 10.501601 43 H 11.006192 12.180331 12.314512 11.298493 10.026353 44 H 7.009813 8.170433 8.493616 7.737366 6.503361 45 H 5.354460 6.448482 6.740305 6.029106 4.845218 46 H 6.433706 7.419192 7.289168 6.131986 4.900353 47 H 6.785120 7.937596 8.078415 7.110103 5.798148 48 H 7.830422 8.931625 8.923129 7.811588 6.529200 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559459 5.489729 6.288525 7.070885 7.125304 33 H 3.023675 3.474719 3.842824 3.850820 3.438837 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288552 8.333951 9.611405 10.006645 9.159534 37 H 8.325738 9.173666 10.536556 11.145114 10.464832 38 H 10.067708 10.692649 12.078846 12.871385 12.364744 39 H 8.216021 8.306847 9.612548 10.720277 10.656644 40 H 5.950267 6.228688 7.581897 8.567276 8.372377 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944689 4.015155 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350506 3.703022 4.814131 5.530162 5.300869 47 H 4.011209 4.738132 5.668118 6.001977 5.446020 48 H 2.670072 3.182463 3.949124 4.294573 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862891 4.853645 0.000000 35 H 2.791645 7.124067 4.752216 3.541856 0.000000 36 H 7.798263 8.806753 8.537915 5.323970 5.198299 37 H 9.082755 8.425478 9.242997 5.705998 6.799974 38 H 11.007774 9.174148 10.884093 7.083638 8.937512 39 H 9.486311 7.381461 9.486355 5.055317 8.092461 40 H 7.157376 6.448791 7.553627 2.814713 5.629187 41 H 3.371398 5.128041 4.042765 3.179068 4.515194 42 H 3.388392 7.834752 4.611956 6.934997 6.025915 43 H 2.133653 7.924422 3.976080 6.558098 4.528853 44 H 2.785123 5.162857 2.717449 3.615226 2.595564 45 H 4.093636 4.587896 3.808334 2.507216 3.089913 46 H 4.294060 7.284426 6.152554 2.665234 3.062199 47 H 4.448210 8.523817 6.767990 3.942084 2.518463 48 H 3.120807 7.771669 5.644173 3.757201 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957762 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269452 8.879625 10.194091 7.491493 5.571821 42 H 11.068997 12.228256 13.945839 11.707587 9.593803 43 H 9.642446 11.080589 13.085190 11.601545 9.275526 44 H 5.970031 7.005049 8.972226 8.267532 6.075651 45 H 4.825211 5.458147 7.269077 6.604392 4.537491 46 H 5.807195 6.869174 8.447670 6.360201 4.012895 47 H 5.387705 6.975029 8.873090 7.526420 5.129178 48 H 6.709991 8.108903 9.924234 8.078580 5.685018 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532099 6.495030 6.137273 4.755937 4.368283 47 H 4.903768 6.924686 6.030562 4.929583 4.843699 48 H 3.521078 5.198990 4.637157 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239880070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2241 203. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000004379 -0.000002144 2 9 -0.000001206 -0.000001868 -0.000000556 3 9 0.000001969 0.000004341 0.000001521 4 8 0.000000723 0.000001292 0.000000426 5 7 -0.000002833 0.000001077 0.000001484 6 7 -0.000003111 0.000002172 0.000001951 7 7 -0.000003983 0.000003203 0.000002761 8 7 0.000000738 -0.000001202 -0.000000777 9 7 0.000001281 0.000001651 0.000000434 10 6 -0.000003811 0.000003204 0.000002776 11 6 -0.000003648 0.000001787 0.000001948 12 6 -0.000002017 -0.000000343 0.000000446 13 6 -0.000000039 -0.000000031 -0.000000031 14 6 0.000000926 -0.000001504 -0.000001075 15 6 0.000002892 -0.000001220 -0.000001477 16 6 0.000000784 -0.000002327 -0.000001245 17 6 0.000000078 -0.000004018 -0.000001910 18 6 0.000000531 -0.000002261 -0.000001342 19 6 0.000001249 0.000000862 0.000000262 20 6 0.000000591 -0.000001441 -0.000000893 21 6 -0.000000178 -0.000002233 -0.000001128 22 6 -0.000000142 -0.000001407 -0.000000650 23 6 0.000000914 0.000000188 -0.000000245 24 6 0.000001721 0.000001021 -0.000000210 25 6 0.000001423 0.000000241 -0.000000381 26 6 0.000000258 0.000000627 0.000000218 27 6 0.000000966 0.000002249 0.000000826 28 6 0.000001172 0.000002805 0.000001025 29 6 0.000000577 0.000001825 0.000000718 30 6 -0.000000276 0.000000251 0.000000207 31 6 -0.000000356 -0.000000366 -0.000000030 32 1 -0.000004112 0.000004265 0.000003323 33 1 -0.000003551 0.000001343 0.000001692 34 1 0.000000690 0.000000871 0.000000198 35 1 0.000000328 -0.000002512 -0.000001319 36 1 -0.000000267 -0.000004926 -0.000002327 37 1 -0.000000885 -0.000003498 -0.000001416 38 1 -0.000000564 -0.000002094 -0.000000799 39 1 0.000002432 0.000002233 0.000000370 40 1 0.000002108 0.000000808 -0.000000205 41 1 0.000001499 0.000003045 0.000001013 42 1 0.000000703 0.000002339 0.000000908 43 1 -0.000000764 -0.000000574 -0.000000061 44 1 -0.000002649 -0.000001296 0.000000190 45 1 -0.000002207 -0.000000866 0.000000213 46 1 0.000003480 -0.000000214 -0.000001158 47 1 0.000003541 -0.000002318 -0.000002198 48 1 0.000003133 -0.000000802 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000086 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 90 DE= -4.59D-11 DEPred=-8.77D-12 R= 5.23D+00 Trust test= 5.23D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00068 0.00244 0.00302 0.00407 0.00692 Eigenvalues --- 0.01009 0.01123 0.01296 0.01521 0.01644 Eigenvalues --- 0.01653 0.01824 0.01936 0.02099 0.02106 Eigenvalues --- 0.02153 0.02161 0.02192 0.02199 0.02206 Eigenvalues --- 0.02208 0.02222 0.02226 0.02232 0.02236 Eigenvalues --- 0.02260 0.02266 0.02286 0.02302 0.02471 Eigenvalues --- 0.02495 0.02763 0.02926 0.03597 0.04583 Eigenvalues --- 0.04971 0.05054 0.05380 0.05576 0.05617 Eigenvalues --- 0.05682 0.06007 0.06504 0.07045 0.07867 Eigenvalues --- 0.08158 0.08216 0.08698 0.09590 0.12843 Eigenvalues --- 0.15382 0.15473 0.15890 0.15975 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16032 0.16044 0.16163 0.16819 0.17630 Eigenvalues --- 0.18917 0.20252 0.21993 0.22050 0.22240 Eigenvalues --- 0.22715 0.22989 0.23435 0.23762 0.24265 Eigenvalues --- 0.24630 0.24821 0.24938 0.24971 0.25000 Eigenvalues --- 0.25248 0.25942 0.26488 0.27924 0.28260 Eigenvalues --- 0.29063 0.29541 0.30181 0.31306 0.32984 Eigenvalues --- 0.33600 0.33837 0.34372 0.34566 0.34664 Eigenvalues --- 0.34739 0.34887 0.35042 0.35410 0.35492 Eigenvalues --- 0.35528 0.35547 0.35590 0.35633 0.35769 Eigenvalues --- 0.35928 0.36019 0.36734 0.36786 0.37662 Eigenvalues --- 0.39129 0.39609 0.40601 0.42540 0.43001 Eigenvalues --- 0.43306 0.44259 0.45820 0.46002 0.46723 Eigenvalues --- 0.46979 0.47345 0.47652 0.47780 0.48026 Eigenvalues --- 0.48613 0.49514 0.50683 0.50994 0.52891 Eigenvalues --- 0.53563 0.53915 0.54584 0.57840 0.60396 Eigenvalues --- 0.65067 0.70180 1.30133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.59370841D-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: 0.29151 0.70849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 -0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 -0.00000 0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 0.00000 2.24474 A45 1.99405 0.00000 -0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 -0.00000 0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 -0.00000 0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.019303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929913 6.648872 2 9 0 -2.037569 10.789940 2.893226 3 9 0 2.327134 9.578273 -0.075647 4 8 0 1.106919 8.410596 4.411569 5 7 0 1.141264 11.148668 5.065996 6 7 0 2.166203 10.869308 5.895509 7 7 0 2.746636 12.497966 4.439406 8 7 0 -0.478319 7.356342 6.487917 9 7 0 3.707275 4.247055 12.059646 10 6 0 3.101873 11.703091 5.483606 11 6 0 1.508021 12.114904 4.202005 12 6 0 -0.087010 10.386184 5.128830 13 6 0 -0.047950 9.169276 4.169090 14 6 0 -1.327993 8.296896 4.356261 15 6 0 -1.292884 7.067523 3.438565 16 6 0 -1.457412 7.850998 5.789334 17 6 0 -2.195856 7.247639 8.025640 18 6 0 -0.874419 7.014065 7.765969 19 6 0 2.936635 4.718707 11.336196 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140614 6.390729 10.075610 22 6 0 0.781068 5.827108 10.943560 23 6 0 1.976459 5.303328 10.438317 24 6 0 2.241970 5.350229 9.066009 25 6 0 1.311258 5.912901 8.205222 26 6 0 0.046132 9.669476 2.732557 27 6 0 1.161510 9.374755 1.949900 28 6 0 1.245194 9.874592 0.659130 29 6 0 0.256637 10.669358 0.100957 30 6 0 -0.860705 10.970366 0.873274 31 6 0 -0.943755 10.468660 2.161023 32 1 0 4.072723 11.744247 5.955823 33 1 0 0.845899 12.498906 3.437780 34 1 0 1.017190 8.018943 5.297467 35 1 0 -2.197838 8.911699 4.109468 36 1 0 -2.752767 7.038194 8.926558 37 1 0 -1.053536 6.817891 10.477051 38 1 0 0.587996 5.797004 12.009901 39 1 0 3.171685 4.944673 8.683182 40 1 0 1.506374 5.947842 7.139671 41 1 0 1.959979 8.766585 2.354907 42 1 0 0.366801 11.039886 -0.911003 43 1 0 -1.666938 11.587389 0.494312 44 1 0 -0.928736 11.038040 4.887284 45 1 0 -0.183390 10.043588 6.160900 46 1 0 -0.398670 6.477201 3.647645 47 1 0 -2.175090 6.444810 3.602903 48 1 0 -1.273750 7.373828 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810731 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451612 3.867117 5.505354 2.815403 0.000000 6 N 5.960524 5.166401 6.111249 3.060952 1.347826 7 N 7.639477 5.310051 5.393171 4.404094 2.188708 8 N 2.556190 5.209862 7.475822 2.817028 4.361954 9 N 9.345987 12.642620 13.326365 9.087904 10.155187 10 C 7.238164 5.827330 6.001697 3.996202 2.079849 11 C 6.595558 4.004952 5.040213 3.731850 1.347073 12 C 4.076956 2.994265 5.793738 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720595 3.835145 5.635431 2.917128 5.022883 16 C 1.736436 4.166702 7.190568 2.964317 4.260394 17 C 1.717912 6.238159 9.566616 5.032126 5.925697 18 C 2.540383 6.273259 8.849635 4.138598 5.333645 19 C 8.191568 11.527633 12.418415 8.057814 9.158776 20 C 3.985553 7.568803 9.580834 4.825053 6.040913 21 C 4.699343 8.633547 10.922373 6.141462 7.026907 22 C 6.073927 9.868247 11.742422 7.031891 7.936907 23 C 6.757824 10.155970 11.355244 6.836147 7.982943 24 C 6.292910 9.274059 10.072412 5.684892 7.129765 25 C 4.976891 7.950940 9.112614 4.546651 6.107118 26 C 5.236911 2.371300 3.619019 2.351410 2.971911 27 C 6.417847 3.623081 2.345834 2.644315 3.585699 28 C 7.574770 4.074994 1.341005 4.030286 4.588523 29 C 7.794424 3.615893 2.347044 4.940280 5.065956 30 C 6.857569 2.344731 3.605647 4.789937 4.649579 31 C 5.537862 1.354906 4.061305 3.675030 3.639860 32 H 8.034093 6.901150 6.642074 4.721646 3.120891 33 H 6.760405 3.395805 4.802949 4.210781 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243373 6.199587 3.356156 4.131413 36 H 2.455134 7.140602 10.644110 6.096374 6.852985 37 H 4.420621 8.617419 11.419636 6.632823 7.269958 38 H 6.775506 10.720857 12.782139 8.052005 8.784317 39 H 7.120267 9.737919 9.944878 5.875590 7.462989 40 H 4.914757 7.351037 8.118774 3.696926 5.610885 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827156 4.507285 2.583996 5.982534 6.027946 43 H 7.275881 2.555011 4.507107 5.755971 5.383193 44 H 4.111745 2.295066 6.112470 3.357627 2.080643 45 H 3.526785 3.830498 6.738974 2.718772 2.043214 46 H 4.207052 4.674917 5.559636 2.566786 5.119152 47 H 3.479372 4.404851 6.604570 3.910221 5.938444 48 H 4.615484 3.536418 4.889423 3.290641 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436820 6.405703 0.000000 9 N 9.177457 11.272463 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960085 0.000000 11 C 2.202878 1.318052 5.640466 11.335003 2.086254 12 C 2.428616 3.600622 3.343678 10.006084 3.468297 13 C 3.282240 4.354647 2.974711 10.029499 4.250829 14 C 4.603911 5.853077 2.480029 10.054714 5.700595 15 C 5.696967 6.841719 3.169461 10.357591 6.707054 16 C 4.717208 6.410198 1.300509 8.887024 5.976552 17 C 6.056526 8.053275 2.307887 7.753945 7.374206 18 C 5.254227 7.365544 1.381110 6.861773 6.557976 19 C 8.247699 10.398014 6.490366 1.157463 9.113821 20 C 5.635989 7.865970 2.466337 5.387514 6.860050 21 C 6.546168 8.797804 3.730683 4.830940 7.734430 22 C 7.268094 9.521965 4.876204 3.507834 8.350114 23 C 7.187019 9.399092 5.083942 2.596179 8.171456 24 C 6.365379 8.529379 4.251003 3.510837 7.343835 25 C 5.534589 7.720412 2.869712 4.834514 6.643778 26 C 3.992312 4.266896 4.441662 11.393033 4.587091 27 C 4.337157 4.297059 5.230357 11.618141 4.655453 28 C 5.409009 4.840135 6.579274 12.950011 5.483269 29 C 6.104363 5.325977 7.232530 14.005825 6.175506 30 C 5.864744 5.297524 6.688168 13.827663 6.123240 31 C 4.876345 4.788329 5.350249 12.582654 5.378706 32 H 2.098565 2.150842 6.344196 9.674611 1.080385 33 H 3.230979 2.148501 6.123957 12.272615 3.147721 34 H 3.130889 4.877387 2.023057 8.196998 4.237157 35 H 5.105588 6.117025 3.321581 10.946899 6.145491 36 H 6.932601 8.954724 3.349821 7.703171 8.239659 37 H 6.911674 9.119086 4.066202 5.637298 8.128167 38 H 8.099679 10.338038 5.836169 3.483492 9.153905 39 H 6.624456 8.674246 4.894678 3.489131 7.477859 40 H 5.118998 7.192622 2.519458 5.651795 6.197666 41 H 4.123086 4.345938 5.001585 10.847173 4.440242 42 H 7.042410 6.034607 8.308233 15.017957 6.986521 43 H 6.661947 5.989370 7.432219 14.714606 6.902753 44 H 3.259393 3.979992 4.039778 10.911135 4.128402 45 H 2.504563 4.191965 2.723089 9.139599 3.742410 46 H 5.560761 6.838819 2.974286 9.622583 6.552441 47 H 6.609012 7.846261 3.468894 10.533226 7.683287 48 H 6.028158 6.827844 4.174221 11.317468 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550320 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483349 17 C 7.213124 4.763318 4.814475 3.913881 4.678575 18 C 6.663064 4.352666 4.273818 3.671171 4.347919 19 C 10.375036 8.932756 8.948895 8.928045 9.261661 20 C 7.379228 5.329547 5.293731 4.938769 5.480231 21 C 8.365609 6.359022 6.528084 6.144453 6.770240 22 C 9.247346 7.439745 7.599394 7.344420 7.884470 23 C 9.247086 7.634395 7.638520 7.541370 7.924489 24 C 8.364093 6.803409 6.618812 6.603727 6.863849 25 C 7.384396 5.606211 5.361136 5.240571 5.552993 26 C 3.205700 2.504700 1.524034 2.531524 3.010244 27 C 3.563771 3.561937 2.535709 3.626290 3.682865 28 C 4.200005 4.691985 3.806510 4.772756 4.695395 29 C 4.524838 5.047553 4.346576 5.123206 5.149161 30 C 4.242792 4.364588 3.842772 4.415540 4.690381 31 C 3.589838 3.090096 2.554056 3.111795 3.649895 32 H 3.129051 4.453272 5.177145 6.603830 7.549707 33 H 1.081621 2.862440 3.524232 4.819367 5.837320 34 H 4.268237 2.617542 1.931585 2.542245 3.114026 35 H 4.899233 2.769260 2.166084 1.093398 2.161027 36 H 8.139331 5.721715 5.872908 4.949941 5.678925 37 H 8.602101 6.501566 6.806658 6.302924 7.046978 38 H 10.085909 8.298515 8.558911 8.276393 8.866777 39 H 8.617479 7.270664 6.970677 7.085672 7.207280 40 H 6.830999 5.126523 4.649507 4.615092 4.773649 41 H 3.850621 3.808926 2.735909 3.877730 3.826518 42 H 5.347980 6.092032 5.429415 6.175790 6.119882 43 H 4.909748 5.041610 4.687472 5.084966 5.407193 44 H 2.750824 1.091679 2.187205 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760031 4.183187 46 H 5.977163 4.191800 2.764449 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237670 5.764881 10.338652 6.787229 27 C 4.890996 7.260244 6.598828 10.626967 7.436417 28 C 6.141499 8.544424 7.948745 11.976806 8.818225 29 C 6.575618 8.973488 8.566964 12.993200 9.585394 30 C 5.852705 8.172983 7.947436 12.766196 9.097030 31 C 4.503403 6.807089 6.584410 11.502312 7.754231 32 H 6.765168 7.987409 7.079934 8.921734 7.171902 33 H 5.695445 7.607663 7.195568 11.282183 8.062644 34 H 2.528595 4.285032 3.268252 7.144374 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354898 9.899633 7.007736 42 H 7.641418 10.040514 9.645605 14.019815 10.659513 43 H 6.483964 8.708277 8.626725 13.635180 9.850061 44 H 3.354166 5.081537 4.947945 9.821586 6.066604 45 H 2.562937 3.917219 3.497396 8.054353 4.422370 46 H 2.755918 4.794820 4.180329 8.563316 5.076346 47 H 2.696833 4.495060 4.398512 9.429368 5.584017 48 H 3.437352 5.711754 5.402550 10.237552 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064664 7.974347 6.757400 27 C 8.753691 9.675560 9.449545 8.246407 7.150938 28 C 10.135476 11.061964 10.819598 9.598909 8.523079 29 C 10.860855 11.886313 11.773406 10.611637 9.455962 30 C 10.304105 11.426249 11.474095 10.408335 9.168033 31 C 8.939533 10.082260 10.184395 9.166570 7.897617 32 H 7.961470 8.409818 8.122347 7.342233 6.833014 33 H 9.074350 10.042600 10.102575 9.204866 8.143741 34 H 5.179020 6.061210 5.892632 4.777451 3.602351 35 H 6.795757 8.068048 8.396393 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346642 9.153978 8.794085 7.535908 6.541447 42 H 11.940594 12.956671 12.818196 11.637406 10.501596 43 H 11.006190 12.180327 12.314504 11.298484 10.026346 44 H 7.009805 8.170418 8.493589 7.737333 6.503333 45 H 5.354453 6.448466 6.740275 6.029067 4.845183 46 H 6.433724 7.419217 7.289200 6.132024 4.900387 47 H 6.785127 7.937611 8.078441 7.110137 5.798179 48 H 7.830432 8.931641 8.923153 7.811618 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489725 6.288520 7.070880 7.125300 33 H 3.023679 3.474725 3.842831 3.850825 3.438840 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288561 8.333957 9.611411 10.006652 9.159544 37 H 8.325743 9.173674 10.536563 11.145119 10.464835 38 H 10.067709 10.692654 12.078851 12.871386 12.364743 39 H 8.216007 8.306836 9.612538 10.720266 10.656632 40 H 5.950254 6.228676 7.581887 8.567267 8.372368 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894576 4.944690 4.015156 45 H 3.456324 4.470864 5.686729 6.108038 5.410791 46 H 3.350500 3.703015 4.814123 5.530154 5.300862 47 H 4.011209 4.738132 5.668117 6.001977 5.446020 48 H 2.670072 3.182465 3.949125 4.294571 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862880 4.853642 0.000000 35 H 2.791646 7.124064 4.752215 3.541858 0.000000 36 H 7.798274 8.806788 8.537942 5.323978 5.198300 37 H 9.082758 8.425498 9.243004 5.706008 6.799969 38 H 11.007771 9.174143 10.884083 7.083643 8.937507 39 H 9.486297 7.381366 9.486304 5.055300 8.092461 40 H 7.157365 6.448718 7.553587 2.814690 5.629189 41 H 3.371398 5.128036 4.042772 3.179069 4.515195 42 H 3.388391 7.834748 4.611960 6.934997 6.025917 43 H 2.133653 7.924419 3.976080 6.558098 4.528855 44 H 2.785124 5.162858 2.717447 3.615221 2.595562 45 H 4.093636 4.587897 3.808334 2.507209 3.089911 46 H 4.294054 7.284422 6.152554 2.665246 3.062199 47 H 4.448210 8.523815 6.767992 3.942092 2.518465 48 H 3.120803 7.771669 5.644175 3.757213 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879634 10.194099 7.491482 5.571808 42 H 11.069003 12.228261 13.945841 11.707577 9.593794 43 H 9.642457 11.080590 13.085186 11.601532 9.275517 44 H 5.970058 7.005051 8.972214 8.267492 6.075618 45 H 4.825241 5.458153 7.269067 6.604345 4.537448 46 H 5.807186 6.869185 8.447692 6.360244 4.012937 47 H 5.387681 6.975025 8.873100 7.526463 5.129219 48 H 6.709979 8.108906 9.924248 8.078616 5.685050 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550863 7.162900 6.057595 1.779487 0.000000 46 H 3.532092 6.495021 6.137266 4.755936 4.368285 47 H 4.903766 6.924686 6.030562 4.929583 4.843699 48 H 3.521083 5.198988 4.637151 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241314688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000029 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3459. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000004339 -0.000002161 2 9 -0.000001217 -0.000001893 -0.000000546 3 9 0.000001961 0.000004364 0.000001508 4 8 0.000000727 0.000001254 0.000000423 5 7 -0.000003059 0.000001144 0.000001364 6 7 -0.000002914 0.000002056 0.000001858 7 7 -0.000004102 0.000003136 0.000002860 8 7 0.000000713 -0.000001375 -0.000000928 9 7 0.000001176 0.000001673 0.000000326 10 6 -0.000003713 0.000003321 0.000002795 11 6 -0.000003575 0.000001823 0.000002060 12 6 -0.000002037 -0.000000552 0.000000379 13 6 -0.000000055 0.000000230 -0.000000012 14 6 0.000001003 -0.000001649 -0.000001013 15 6 0.000002970 -0.000001185 -0.000001412 16 6 0.000000540 -0.000002228 -0.000001265 17 6 0.000000037 -0.000003888 -0.000001924 18 6 0.000000496 -0.000002304 -0.000001210 19 6 0.000001315 0.000000851 0.000000359 20 6 0.000000684 -0.000001461 -0.000000866 21 6 -0.000000103 -0.000002229 -0.000001193 22 6 0.000000059 -0.000001452 -0.000000773 23 6 0.000000833 0.000000218 -0.000000265 24 6 0.000001607 0.000001002 -0.000000052 25 6 0.000001393 0.000000208 -0.000000317 26 6 0.000000223 0.000000584 0.000000228 27 6 0.000001034 0.000002228 0.000000784 28 6 0.000001089 0.000002806 0.000001130 29 6 0.000000640 0.000001837 0.000000657 30 6 -0.000000237 0.000000212 0.000000205 31 6 -0.000000387 -0.000000344 0.000000032 32 1 -0.000004108 0.000004282 0.000003316 33 1 -0.000003544 0.000001337 0.000001696 34 1 0.000000709 0.000000889 0.000000211 35 1 0.000000277 -0.000002498 -0.000001348 36 1 -0.000000231 -0.000004917 -0.000002328 37 1 -0.000000902 -0.000003433 -0.000001412 38 1 -0.000000532 -0.000002064 -0.000000816 39 1 0.000002393 0.000002195 0.000000379 40 1 0.000002074 0.000000793 -0.000000250 41 1 0.000001502 0.000003077 0.000001022 42 1 0.000000694 0.000002326 0.000000935 43 1 -0.000000783 -0.000000585 -0.000000068 44 1 -0.000002656 -0.000001258 0.000000104 45 1 -0.000002179 -0.000000842 0.000000266 46 1 0.000003436 -0.000000196 -0.000001190 47 1 0.000003499 -0.000002344 -0.000002201 48 1 0.000003163 -0.000000809 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000035 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 91 DE= 2.36D-11 DEPred=-3.02D-11 R=-7.83D-01 Trust test=-7.83D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00266 0.00315 0.00389 0.00686 Eigenvalues --- 0.00926 0.01015 0.01293 0.01474 0.01642 Eigenvalues --- 0.01651 0.01825 0.01930 0.02100 0.02108 Eigenvalues --- 0.02153 0.02162 0.02192 0.02200 0.02202 Eigenvalues --- 0.02209 0.02222 0.02228 0.02230 0.02236 Eigenvalues --- 0.02262 0.02264 0.02285 0.02297 0.02442 Eigenvalues --- 0.02486 0.02758 0.02882 0.03577 0.04611 Eigenvalues --- 0.04922 0.05025 0.05347 0.05539 0.05573 Eigenvalues --- 0.05687 0.05985 0.06501 0.07002 0.07348 Eigenvalues --- 0.07965 0.08221 0.08648 0.09476 0.12693 Eigenvalues --- 0.15055 0.15433 0.15887 0.15949 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16020 0.16045 0.16115 0.16797 0.17682 Eigenvalues --- 0.18831 0.19668 0.21938 0.22039 0.22223 Eigenvalues --- 0.22796 0.22981 0.23440 0.23737 0.24148 Eigenvalues --- 0.24622 0.24711 0.24940 0.24941 0.24998 Eigenvalues --- 0.25235 0.25901 0.26150 0.27269 0.28335 Eigenvalues --- 0.28988 0.29621 0.30015 0.31091 0.32838 Eigenvalues --- 0.33418 0.33583 0.34356 0.34548 0.34638 Eigenvalues --- 0.34718 0.34858 0.35029 0.35393 0.35490 Eigenvalues --- 0.35533 0.35546 0.35589 0.35614 0.35760 Eigenvalues --- 0.35890 0.35998 0.36476 0.36736 0.37445 Eigenvalues --- 0.39114 0.39413 0.40519 0.42540 0.43029 Eigenvalues --- 0.43233 0.44204 0.45816 0.46041 0.46593 Eigenvalues --- 0.46933 0.46985 0.47604 0.47778 0.47933 Eigenvalues --- 0.48518 0.49005 0.50523 0.50981 0.52825 Eigenvalues --- 0.53608 0.53950 0.54756 0.57892 0.60102 Eigenvalues --- 0.65046 0.68542 1.30159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.27050258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83254 0.16746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 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-0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 -0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.725047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929925 6.648877 2 9 0 -2.037572 10.789936 2.893221 3 9 0 2.327136 9.578272 -0.075645 4 8 0 1.106920 8.410602 4.411573 5 7 0 1.141260 11.148674 5.065995 6 7 0 2.166195 10.869319 5.895516 7 7 0 2.746636 12.497967 4.439404 8 7 0 -0.478319 7.356342 6.487918 9 7 0 3.707273 4.247040 12.059640 10 6 0 3.101867 11.703099 5.483613 11 6 0 1.508023 12.114904 4.201999 12 6 0 -0.087014 10.386190 5.128828 13 6 0 -0.047950 9.169280 4.169091 14 6 0 -1.327992 8.296897 4.356262 15 6 0 -1.292879 7.067522 3.438569 16 6 0 -1.457410 7.851002 5.789336 17 6 0 -2.195852 7.247650 8.025645 18 6 0 -0.874417 7.014068 7.765971 19 6 0 2.936634 4.718694 11.336192 20 6 0 0.109129 6.433436 8.698340 21 6 0 -0.140611 6.390728 10.075610 22 6 0 0.781070 5.827103 10.943558 23 6 0 1.976458 5.303320 10.438314 24 6 0 2.241968 5.350222 9.066006 25 6 0 1.311257 5.912898 8.205221 26 6 0 0.046132 9.669476 2.732557 27 6 0 1.161511 9.374756 1.949901 28 6 0 1.245195 9.874590 0.659130 29 6 0 0.256637 10.669353 0.100955 30 6 0 -0.860707 10.970359 0.873270 31 6 0 -0.943756 10.468656 2.161020 32 1 0 4.072714 11.744259 5.955834 33 1 0 0.845905 12.498900 3.437767 34 1 0 1.017190 8.018950 5.297470 35 1 0 -2.197838 8.911697 4.109467 36 1 0 -2.752763 7.038209 8.926563 37 1 0 -1.053532 6.817891 10.477053 38 1 0 0.587998 5.796998 12.009900 39 1 0 3.171681 4.944663 8.683178 40 1 0 1.506372 5.947839 7.139670 41 1 0 1.959981 8.766588 2.354910 42 1 0 0.366801 11.039878 -0.911006 43 1 0 -1.666941 11.587380 0.494305 44 1 0 -0.928740 11.038045 4.887277 45 1 0 -0.183397 10.043597 6.160898 46 1 0 -0.398664 6.477202 3.647652 47 1 0 -2.175084 6.444808 3.602907 48 1 0 -1.273744 7.373825 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670111 4.225452 4.794529 0.000000 5 N 5.451604 3.867119 5.505355 2.815401 0.000000 6 N 5.960513 5.166404 6.111258 3.060954 1.347826 7 N 7.639470 5.310056 5.393169 4.404088 2.188708 8 N 2.556190 5.209863 7.475821 2.817029 4.361958 9 N 9.345987 12.642625 13.326363 9.087905 10.155198 10 C 7.238154 5.827334 6.001704 3.996201 2.079849 11 C 6.595552 4.004957 5.040207 3.731843 1.347073 12 C 4.076949 2.994265 5.793737 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720600 3.835145 5.635430 2.917128 5.022882 16 C 1.736436 4.166702 7.190567 2.964317 4.260393 17 C 1.717912 6.238158 9.566615 5.032124 5.925692 18 C 2.540383 6.273260 8.849634 4.138597 5.333646 19 C 8.191569 11.527638 12.418414 8.057815 9.158786 20 C 3.985553 7.568805 9.580832 4.825053 6.040917 21 C 4.699343 8.633551 10.922372 6.141461 7.026911 22 C 6.073927 9.868251 11.742420 7.031890 7.936914 23 C 6.757824 10.155974 11.355242 6.836147 7.982952 24 C 6.292910 9.274062 10.072410 5.684893 7.129775 25 C 4.976891 7.950942 9.112613 4.546652 6.107125 26 C 5.236909 2.371300 3.619019 2.351410 2.971913 27 C 6.417845 3.623081 2.345834 2.644315 3.585700 28 C 7.574768 4.074994 1.341005 4.030286 4.588524 29 C 7.794422 3.615893 2.347044 4.940280 5.065959 30 C 6.857566 2.344731 3.605647 4.789937 4.649582 31 C 5.537859 1.354906 4.061305 3.675030 3.639862 32 H 8.034082 6.901154 6.642085 4.721646 3.120891 33 H 6.760402 3.395810 4.802935 4.210772 2.135760 34 H 4.205359 4.773924 5.746113 0.972757 3.140724 35 H 2.828368 2.243372 6.199586 3.356156 4.131414 36 H 2.455134 7.140600 10.644109 6.096372 6.852979 37 H 4.420621 8.617423 11.419634 6.632822 7.269961 38 H 6.775506 10.720862 12.782137 8.052005 8.784324 39 H 7.120267 9.737922 9.944876 5.875592 7.463000 40 H 4.914756 7.351038 8.118772 3.696928 5.610892 41 H 6.586723 4.512665 2.588674 2.254840 3.700624 42 H 8.827155 4.507285 2.583996 5.982534 6.027949 43 H 7.275878 2.555011 4.507107 5.755971 5.383196 44 H 4.111741 2.295065 6.112467 3.357627 2.080643 45 H 3.526776 3.830496 6.738975 2.718773 2.043214 46 H 4.207055 4.674917 5.559636 2.566787 5.119151 47 H 3.479380 4.404849 6.604569 3.910222 5.938444 48 H 4.615488 3.536418 4.889421 3.290640 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436823 6.405704 0.000000 9 N 9.177469 11.272472 7.630926 0.000000 10 C 1.319218 1.359549 5.720197 9.960094 0.000000 11 C 2.202878 1.318052 5.640468 11.335012 2.086254 12 C 2.428616 3.600623 3.343684 10.006095 3.468298 13 C 3.282242 4.354645 2.974713 10.029502 4.250830 14 C 4.603912 5.853076 2.480029 10.054714 5.700595 15 C 5.696968 6.841717 3.169456 10.357583 6.707054 16 C 4.717206 6.410196 1.300509 8.887025 5.976549 17 C 6.056516 8.053269 2.307886 7.753946 7.374197 18 C 5.254225 7.365542 1.381110 6.861773 6.557973 19 C 8.247710 10.398022 6.490366 1.157463 9.113830 20 C 5.635991 7.865971 2.466337 5.387514 6.860051 21 C 6.546169 8.797806 3.730683 4.830941 7.734430 22 C 7.268098 9.521969 4.876204 3.507835 8.350116 23 C 7.187028 9.399098 5.083942 2.596179 8.171462 24 C 6.365390 8.529384 4.251002 3.510837 7.343843 25 C 5.534597 7.720416 2.869711 4.834514 6.643784 26 C 3.992318 4.266897 4.441663 11.393035 4.587096 27 C 4.337164 4.297057 5.230356 11.618141 4.655458 28 C 5.409017 4.840135 6.579273 12.950011 5.483275 29 C 6.104370 5.325981 7.232530 14.005826 6.175514 30 C 5.864750 5.297530 6.688169 13.827666 6.123247 31 C 4.876350 4.788333 5.350250 12.582657 5.378712 32 H 2.098565 2.150842 6.344196 9.674620 1.080385 33 H 3.230979 2.148501 6.123960 12.272624 3.147721 34 H 3.130891 4.877382 2.023057 8.196999 4.237156 35 H 5.105589 6.117026 3.321581 10.946900 6.145492 36 H 6.932590 8.954716 3.349821 7.703172 8.239648 37 H 6.911671 9.119086 4.066202 5.637298 8.128164 38 H 8.099682 10.338042 5.836170 3.483493 9.153906 39 H 6.624471 8.674253 4.894677 3.489131 7.477871 40 H 5.119009 7.192626 2.519456 5.651796 6.197673 41 H 4.123092 4.345932 5.001585 10.847171 4.440245 42 H 7.042418 6.034611 8.308233 15.017958 6.986530 43 H 6.661953 5.989377 7.432220 14.714610 6.902761 44 H 3.259392 3.979994 4.039786 10.911149 4.128402 45 H 2.504561 4.191965 2.723097 9.139614 3.742409 46 H 5.560763 6.838815 2.974280 9.622572 6.552440 47 H 6.609013 7.846259 3.468889 10.533216 7.683287 48 H 6.028161 6.827841 4.174217 11.317460 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550319 0.000000 14 C 4.758566 2.549907 1.560318 0.000000 15 C 5.822709 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956592 2.519847 1.506411 2.483348 17 C 7.213121 4.763316 4.814473 3.913881 4.678576 18 C 6.663065 4.352669 4.273819 3.671170 4.347917 19 C 10.375044 8.932767 8.948898 8.928045 9.261653 20 C 7.379231 5.329554 5.293733 4.938769 5.480227 21 C 8.365614 6.359029 6.528086 6.144452 6.770236 22 C 9.247352 7.439754 7.599397 7.344419 7.884464 23 C 9.247093 7.634405 7.638523 7.541369 7.924482 24 C 8.364100 6.803419 6.618815 6.603726 6.863841 25 C 7.384401 5.606219 5.361139 5.240569 5.552986 26 C 3.205698 2.504700 1.524033 2.531523 3.010244 27 C 3.563766 3.561936 2.535709 3.626290 3.682864 28 C 4.200001 4.691984 3.806509 4.772756 4.695395 29 C 4.524837 5.047552 4.346576 5.123206 5.149160 30 C 4.242794 4.364588 3.842772 4.415540 4.690380 31 C 3.589840 3.090096 2.554055 3.111794 3.649895 32 H 3.129051 4.453272 5.177146 6.603830 7.549708 33 H 1.081621 2.862441 3.524227 4.819366 5.837316 34 H 4.268233 2.617544 1.931586 2.542244 3.114024 35 H 4.899234 2.769260 2.166084 1.093398 2.161027 36 H 8.139326 5.721712 5.872905 4.949941 5.678927 37 H 8.602105 6.501571 6.806659 6.302925 7.046975 38 H 10.085916 8.298523 8.558914 8.276393 8.866772 39 H 8.617486 7.270675 6.970681 7.085670 7.207271 40 H 6.831003 5.126531 4.649509 4.615089 4.773641 41 H 3.850613 3.808926 2.735909 3.877730 3.826518 42 H 5.347980 6.092031 5.429414 6.175790 6.119881 43 H 4.909753 5.041609 4.687472 5.084966 5.407192 44 H 2.750826 1.091679 2.187205 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760031 4.183187 46 H 5.977160 4.191801 2.764450 2.162653 1.091702 47 H 6.787796 4.714123 3.502572 2.171484 1.092275 48 H 5.787796 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338654 6.787229 27 C 4.890996 7.260243 6.598827 10.626967 7.436416 28 C 6.141498 8.544423 7.948744 11.976805 8.818224 29 C 6.575617 8.973486 8.566963 12.993201 9.585394 30 C 5.852705 8.172982 7.947437 12.766199 9.097030 31 C 4.503403 6.807088 6.584410 11.502316 7.754232 32 H 6.765165 7.987398 7.079930 8.921742 7.171902 33 H 5.695445 7.607662 7.195570 11.282192 8.062649 34 H 2.528593 4.285030 3.268250 7.144376 3.860614 35 H 2.120205 4.255056 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354897 9.899632 7.007735 42 H 7.641418 10.040513 9.645605 14.019816 10.659513 43 H 6.483963 8.708276 8.626726 13.635184 9.850063 44 H 3.354169 5.081537 4.947951 9.821599 6.066613 45 H 2.562936 3.917215 3.497400 8.054368 4.422379 46 H 2.755917 4.794820 4.180325 8.563306 5.076339 47 H 2.696833 4.495063 4.398510 9.429359 5.584012 48 H 3.437351 5.711755 5.402548 10.237544 6.526023 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064666 7.974348 6.757401 27 C 8.753691 9.675559 9.449544 8.246406 7.150937 28 C 10.135475 11.061963 10.819598 9.598908 8.523077 29 C 10.860856 11.886314 11.773406 10.611637 9.455961 30 C 10.304107 11.426251 11.474097 10.408336 9.168033 31 C 8.939535 10.082263 10.184397 9.166572 7.897618 32 H 7.961467 8.409819 8.122353 7.342242 6.833019 33 H 9.074356 10.042608 10.102583 9.204872 8.143745 34 H 5.179019 6.061209 5.892632 4.777453 3.602352 35 H 6.795758 8.068049 8.396394 7.547401 6.171040 36 H 2.926239 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153976 8.794084 7.535906 6.541446 42 H 11.940595 12.956671 12.818196 11.637406 10.501595 43 H 11.006193 12.180330 12.314507 11.298485 10.026346 44 H 7.009815 8.170430 8.493602 7.737345 6.503343 45 H 5.354461 6.448477 6.740288 6.029081 4.845195 46 H 6.433718 7.419209 7.289191 6.132014 4.900378 47 H 6.785123 7.937604 8.078433 7.110128 5.798171 48 H 7.830428 8.931635 8.923146 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559461 5.489732 6.288529 7.070890 7.125309 33 H 3.023673 3.474713 3.842819 3.850818 3.438838 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061893 36 H 7.288559 8.333955 9.611409 10.006651 9.159542 37 H 8.325744 9.173674 10.536563 11.145120 10.464837 38 H 10.067711 10.692654 12.078851 12.871388 12.364746 39 H 8.216009 8.306836 9.612537 10.720266 10.656633 40 H 5.950254 6.228675 7.581885 8.567265 8.372367 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015153 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350501 3.703015 4.814123 5.530154 5.300862 47 H 4.011209 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182464 3.949123 4.294570 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418158 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862880 4.853636 0.000000 35 H 2.791646 7.124065 4.752218 3.541857 0.000000 36 H 7.798272 8.806774 8.537941 5.323975 5.198299 37 H 9.082760 8.425492 9.243011 5.706006 6.799971 38 H 11.007775 9.174142 10.884092 7.083642 8.937509 39 H 9.486299 7.381379 9.486309 5.055302 8.092460 40 H 7.157365 6.448725 7.553588 2.814693 5.629188 41 H 3.371398 5.128042 4.042758 3.179069 4.515195 42 H 3.388392 7.834759 4.611953 6.934997 6.025917 43 H 2.133653 7.924428 3.976082 6.558098 4.528855 44 H 2.785122 5.162858 2.717450 3.615223 2.595564 45 H 4.093635 4.587895 3.808335 2.507212 3.089909 46 H 4.294054 7.284423 6.152548 2.665245 3.062199 47 H 4.448209 8.523815 6.767989 3.942091 2.518464 48 H 3.120802 7.771671 5.644169 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879633 10.194098 7.491481 5.571807 42 H 11.069002 12.228262 13.945843 11.707577 9.593793 43 H 9.642455 11.080593 13.085190 11.601533 9.275517 44 H 5.970058 7.005060 8.972226 8.267504 6.075627 45 H 4.825236 5.458159 7.269077 6.604359 4.537460 46 H 5.807187 6.869181 8.447685 6.360233 4.012927 47 H 5.387685 6.975023 8.873095 7.526452 5.129209 48 H 6.709981 8.108904 9.924243 8.078606 5.685042 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488308 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532093 6.495021 6.137266 4.755937 4.368286 47 H 4.903766 6.924684 6.030561 4.929585 4.843699 48 H 3.521082 5.198986 4.637150 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241312608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000011 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 1514. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000004366 -0.000002125 2 9 -0.000001216 -0.000001881 -0.000000559 3 9 0.000001957 0.000004353 0.000001524 4 8 0.000000748 0.000001261 0.000000412 5 7 -0.000002887 0.000001087 0.000001481 6 7 -0.000002986 0.000001938 0.000001781 7 7 -0.000004083 0.000003261 0.000002890 8 7 0.000000809 -0.000001288 -0.000000856 9 7 0.000001256 0.000001652 0.000000430 10 6 -0.000003799 0.000003289 0.000002744 11 6 -0.000003624 0.000001840 0.000001993 12 6 -0.000001988 -0.000000359 0.000000424 13 6 -0.000000040 0.000000004 0.000000045 14 6 0.000000951 -0.000001536 -0.000001047 15 6 0.000002866 -0.000001203 -0.000001455 16 6 0.000000596 -0.000002293 -0.000001261 17 6 -0.000000008 -0.000003966 -0.000001904 18 6 0.000000462 -0.000002233 -0.000001314 19 6 0.000001010 0.000001021 0.000000015 20 6 0.000000582 -0.000001429 -0.000000865 21 6 -0.000000142 -0.000002239 -0.000000987 22 6 0.000000086 -0.000001467 -0.000000729 23 6 0.000000986 0.000000138 -0.000000158 24 6 0.000001664 0.000000971 0.000000023 25 6 0.000001582 0.000000136 -0.000000386 26 6 0.000000238 0.000000655 0.000000227 27 6 0.000001032 0.000002220 0.000000788 28 6 0.000001168 0.000002811 0.000001006 29 6 0.000000562 0.000001843 0.000000717 30 6 -0.000000240 0.000000240 0.000000206 31 6 -0.000000398 -0.000000321 -0.000000083 32 1 -0.000004104 0.000004246 0.000003311 33 1 -0.000003567 0.000001377 0.000001719 34 1 0.000000691 0.000000881 0.000000188 35 1 0.000000319 -0.000002528 -0.000001334 36 1 -0.000000249 -0.000004924 -0.000002321 37 1 -0.000000883 -0.000003455 -0.000001416 38 1 -0.000000565 -0.000002050 -0.000000850 39 1 0.000002372 0.000002224 0.000000354 40 1 0.000002085 0.000000789 -0.000000249 41 1 0.000001501 0.000003040 0.000001028 42 1 0.000000707 0.000002334 0.000000928 43 1 -0.000000760 -0.000000581 -0.000000048 44 1 -0.000002662 -0.000001303 0.000000174 45 1 -0.000002229 -0.000000858 0.000000256 46 1 0.000003494 -0.000000219 -0.000001156 47 1 0.000003557 -0.000002300 -0.000002205 48 1 0.000003147 -0.000000811 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000042 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 92 DE= -4.55D-12 DEPred=-1.73D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00125 0.00294 0.00378 0.00410 0.00678 Eigenvalues --- 0.01003 0.01052 0.01285 0.01475 0.01646 Eigenvalues --- 0.01674 0.01825 0.01933 0.02099 0.02106 Eigenvalues --- 0.02153 0.02162 0.02192 0.02200 0.02203 Eigenvalues --- 0.02209 0.02222 0.02228 0.02230 0.02237 Eigenvalues --- 0.02261 0.02263 0.02286 0.02297 0.02452 Eigenvalues --- 0.02485 0.02805 0.02886 0.03590 0.04600 Eigenvalues --- 0.04932 0.05033 0.05365 0.05495 0.05577 Eigenvalues --- 0.05686 0.05982 0.06505 0.07073 0.07256 Eigenvalues --- 0.08049 0.08209 0.08658 0.09479 0.12667 Eigenvalues --- 0.15151 0.15316 0.15881 0.15971 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16022 0.16047 0.16147 0.16834 0.17503 Eigenvalues --- 0.18894 0.19720 0.21850 0.22009 0.22159 Eigenvalues --- 0.22676 0.22986 0.23426 0.23740 0.24177 Eigenvalues --- 0.24630 0.24788 0.24933 0.24974 0.25004 Eigenvalues --- 0.25292 0.25891 0.26168 0.27136 0.28257 Eigenvalues --- 0.29022 0.29576 0.30195 0.31196 0.32668 Eigenvalues --- 0.33244 0.33611 0.33796 0.34524 0.34616 Eigenvalues --- 0.34701 0.34789 0.35030 0.35391 0.35488 Eigenvalues --- 0.35529 0.35543 0.35580 0.35609 0.35752 Eigenvalues --- 0.35871 0.35982 0.36214 0.36657 0.37449 Eigenvalues --- 0.39091 0.39277 0.40493 0.42533 0.42969 Eigenvalues --- 0.43048 0.44274 0.45817 0.45980 0.46670 Eigenvalues --- 0.46958 0.47233 0.47599 0.47782 0.48006 Eigenvalues --- 0.48585 0.49229 0.50391 0.50948 0.52651 Eigenvalues --- 0.53447 0.53890 0.54607 0.58041 0.59882 Eigenvalues --- 0.64902 0.67293 1.30124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.39869346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25101009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 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0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.607528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964140 7.929862 6.648853 2 9 0 -2.037562 10.789957 2.893241 3 9 0 2.327120 9.578272 -0.075655 4 8 0 1.106912 8.410578 4.411558 5 7 0 1.141280 11.148646 5.066001 6 7 0 2.166224 10.869269 5.895503 7 7 0 2.746659 12.497939 4.439413 8 7 0 -0.478322 7.356348 6.487916 9 7 0 3.707290 4.247120 12.059666 10 6 0 3.101897 11.703049 5.483602 11 6 0 1.508039 12.114889 4.202017 12 6 0 -0.086999 10.386172 5.128836 13 6 0 -0.047951 9.169269 4.169088 14 6 0 -1.328001 8.296898 4.356258 15 6 0 -1.292907 7.067532 3.438552 16 6 0 -1.457418 7.850988 5.789328 17 6 0 -2.195870 7.247593 8.025622 18 6 0 -0.874426 7.014051 7.765961 19 6 0 2.936646 4.718758 11.336211 20 6 0 0.109126 6.433439 8.698337 21 6 0 -0.140627 6.390721 10.075606 22 6 0 0.781060 5.827115 10.943561 23 6 0 1.976465 5.303362 10.438326 24 6 0 2.241987 5.350273 9.066021 25 6 0 1.311270 5.912930 8.205228 26 6 0 0.046129 9.669477 2.732558 27 6 0 1.161501 9.374752 1.949894 28 6 0 1.245185 9.874596 0.659127 29 6 0 0.256633 10.669374 0.100963 30 6 0 -0.860704 10.970386 0.873286 31 6 0 -0.943753 10.468673 2.161032 32 1 0 4.072751 11.744192 5.955811 33 1 0 0.845914 12.498905 3.437802 34 1 0 1.017188 8.018931 5.297458 35 1 0 -2.197842 8.911709 4.109474 36 1 0 -2.752785 7.038128 8.926532 37 1 0 -1.053561 6.817862 10.477041 38 1 0 0.587979 5.797003 12.009901 39 1 0 3.171713 4.944738 8.683199 40 1 0 1.506395 5.947878 7.139679 41 1 0 1.959967 8.766572 2.354895 42 1 0 0.366796 11.039907 -0.910995 43 1 0 -1.666933 11.587419 0.494331 44 1 0 -0.928721 11.038036 4.887296 45 1 0 -0.183378 10.043570 6.160904 46 1 0 -0.398695 6.477203 3.647621 47 1 0 -2.175115 6.444823 3.602892 48 1 0 -1.273779 7.373845 2.390212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810750 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670122 4.225453 4.794528 0.000000 5 N 5.451648 3.867115 5.505353 2.815403 0.000000 6 N 5.960561 5.166399 6.111243 3.060947 1.347826 7 N 7.639514 5.310049 5.393172 4.404097 2.188708 8 N 2.556190 5.209855 7.475822 2.817025 4.361935 9 N 9.345986 12.642602 13.326367 9.087899 10.155138 10 C 7.238201 5.827327 6.001691 3.996200 2.079849 11 C 6.595593 4.004951 5.040218 3.731854 1.347073 12 C 4.076990 2.994265 5.793738 2.417206 1.447061 13 C 4.023620 2.865828 4.881198 1.402895 2.477228 14 C 2.840362 2.976448 5.885889 2.438192 3.838431 15 C 3.720574 3.835144 5.635429 2.917129 5.022883 16 C 1.736437 4.166705 7.190568 2.964318 4.260397 17 C 1.717912 6.238168 9.566619 5.032133 5.925719 18 C 2.540383 6.273258 8.849637 4.138600 5.333642 19 C 8.191568 11.527617 12.418417 8.057809 9.158730 20 C 3.985553 7.568796 9.580836 4.825053 6.040893 21 C 4.699342 8.633540 10.922378 6.141467 7.026897 22 C 6.073926 9.868236 11.742427 7.031893 7.936886 23 C 6.757824 10.155957 11.355246 6.836143 7.982905 24 C 6.292911 9.274045 10.072411 5.684882 7.129716 25 C 4.976891 7.950930 9.112612 4.546640 6.107075 26 C 5.236921 2.371300 3.619019 2.351410 2.971910 27 C 6.417852 3.623081 2.345834 2.644314 3.585698 28 C 7.574775 4.074994 1.341005 4.030286 4.588522 29 C 7.794431 3.615893 2.347044 4.940279 5.065955 30 C 6.857580 2.344731 3.605648 4.789937 4.649577 31 C 5.537875 1.354906 4.061305 3.675030 3.639858 32 H 8.034130 6.901147 6.642065 4.721642 3.120891 33 H 6.760437 3.395803 4.802962 4.210788 2.135760 34 H 4.205374 4.773923 5.746113 0.972757 3.140715 35 H 2.828371 2.243374 6.199588 3.356156 4.131412 36 H 2.455134 7.140614 10.644113 6.096382 6.853015 37 H 4.420619 8.617414 11.419643 6.632832 7.269964 38 H 6.775505 10.720846 12.782146 8.052011 8.784303 39 H 7.120268 9.737903 9.944873 5.875574 7.462926 40 H 4.914758 7.351027 8.118768 3.696907 5.610833 41 H 6.586728 4.512665 2.588674 2.254839 3.700624 42 H 8.827163 4.507285 2.583996 5.982533 6.027945 43 H 7.275893 2.555011 4.507107 5.755971 5.383191 44 H 4.111783 2.295066 6.112470 3.357628 2.080643 45 H 3.526825 3.830498 6.738974 2.718772 2.043214 46 H 4.207032 4.674915 5.559630 2.566786 5.119151 47 H 3.479336 4.404851 6.604569 3.910221 5.938444 48 H 4.615463 3.536414 4.889424 3.290645 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436800 6.405687 0.000000 9 N 9.177399 11.272403 7.630927 0.000000 10 C 1.319218 1.359549 5.720177 9.960020 0.000000 11 C 2.202878 1.318052 5.640450 11.334952 2.086254 12 C 2.428616 3.600622 3.343660 10.006048 3.468297 13 C 3.282237 4.354649 2.974704 10.029487 4.250827 14 C 4.603909 5.853077 2.480031 10.054718 5.700594 15 C 5.696964 6.841720 3.169477 10.357621 6.707052 16 C 4.717211 6.410202 1.300509 8.887025 5.976554 17 C 6.056551 8.053298 2.307886 7.753944 7.374232 18 C 5.254224 7.365542 1.381110 6.861773 6.557973 19 C 8.247645 10.397960 6.490366 1.157463 9.113763 20 C 5.635967 7.865951 2.466337 5.387514 6.860029 21 C 6.546160 8.797795 3.730683 4.830940 7.734423 22 C 7.268073 9.521943 4.876204 3.507834 8.350092 23 C 7.186973 9.399048 5.083942 2.596179 8.171407 24 C 6.365315 8.529321 4.251004 3.510837 7.343768 25 C 5.534535 7.720366 2.869714 4.834514 6.643724 26 C 3.992308 4.266897 4.441658 11.393024 4.587087 27 C 4.337151 4.297060 5.230355 11.618138 4.655448 28 C 5.409003 4.840135 6.579273 12.950009 5.483263 29 C 6.104358 5.325976 7.232528 14.005818 6.175501 30 C 5.864740 5.297522 6.688165 13.827652 6.123235 31 C 4.876341 4.788327 5.350244 12.582642 5.378702 32 H 2.098564 2.150842 6.344176 9.674538 1.080385 33 H 3.230979 2.148501 6.123943 12.272570 3.147721 34 H 3.130874 4.877379 2.023056 8.196991 4.237144 35 H 5.105586 6.117024 3.321579 10.946896 6.145489 36 H 6.932635 8.954756 3.349821 7.703170 8.239694 37 H 6.911686 9.119095 4.066200 5.637297 8.128180 38 H 8.099667 10.338023 5.836169 3.483492 9.153892 39 H 6.624374 8.674171 4.894680 3.489132 7.477772 40 H 5.118930 7.192565 2.519461 5.651795 6.197597 41 H 4.123079 4.345941 5.001584 10.847173 4.440238 42 H 7.042405 6.034606 8.308231 15.017952 6.986515 43 H 6.661944 5.989367 7.432215 14.714593 6.902748 44 H 3.259393 3.979991 4.039761 10.911096 4.128402 45 H 2.504565 4.191965 2.723067 9.139558 3.742411 46 H 5.560758 6.838819 2.974309 9.622623 6.552438 47 H 6.609010 7.846263 3.468912 10.533263 7.683285 48 H 6.028157 6.827846 4.174235 11.317500 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331497 1.550320 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822714 3.914671 2.549686 1.534522 0.000000 16 C 5.430870 2.956595 2.519849 1.506411 2.483349 17 C 7.213146 4.763337 4.814483 3.913881 4.678566 18 C 6.663062 4.352662 4.273818 3.671172 4.347926 19 C 10.374989 8.932722 8.948884 8.928048 9.261689 20 C 7.379210 5.329531 5.293726 4.938771 5.480248 21 C 8.365599 6.359012 6.528083 6.144453 6.770252 22 C 9.247325 7.439728 7.599390 7.344421 7.884487 23 C 9.247047 7.634365 7.638510 7.541373 7.924514 24 C 8.364045 6.803372 6.618798 6.603732 6.863880 25 C 7.384356 5.606179 5.361124 5.240575 5.553021 26 C 3.205703 2.504700 1.524034 2.531524 3.010243 27 C 3.563776 3.561937 2.535709 3.626290 3.682863 28 C 4.200009 4.691985 3.806510 4.772756 4.695394 29 C 4.524840 5.047553 4.346576 5.123206 5.149159 30 C 4.242792 4.364588 3.842772 4.415541 4.690379 31 C 3.589838 3.090096 2.554056 3.111795 3.649894 32 H 3.129051 4.453272 5.177142 6.603827 7.549704 33 H 1.081621 2.862440 3.524237 4.819370 5.837325 34 H 4.268232 2.617535 1.931584 2.542250 3.114038 35 H 4.899233 2.769259 2.166084 1.093398 2.161027 36 H 8.139360 5.721740 5.872918 4.949941 5.678912 37 H 8.602105 6.501567 6.806661 6.302923 7.046982 38 H 10.085893 8.298501 8.558909 8.276394 8.866792 39 H 8.617417 7.270620 6.970660 7.085677 7.207317 40 H 6.830951 5.126485 4.649491 4.615098 4.773684 41 H 3.850628 3.808927 2.735909 3.877729 3.826517 42 H 5.347982 6.092032 5.429415 6.175791 6.119880 43 H 4.909747 5.041609 4.687472 5.084967 5.407191 44 H 2.750822 1.091679 2.187205 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760031 4.183188 46 H 5.977165 4.191800 2.764448 2.162653 1.091702 47 H 6.787800 4.714124 3.502572 2.171484 1.092275 48 H 5.787802 4.240592 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764351 2.456650 2.420234 25 C 4.154308 3.756810 2.486501 3.724372 1.399728 26 C 3.861528 6.237677 5.764882 10.338644 6.787226 27 C 4.890997 7.260249 6.598829 10.626964 7.436417 28 C 6.141500 8.544428 7.948746 11.976804 8.818225 29 C 6.575619 8.973493 8.566964 12.993194 9.585392 30 C 5.852707 8.172990 7.947436 12.766186 9.097026 31 C 4.503405 6.807096 6.584410 11.502301 7.754226 32 H 6.765170 7.987436 7.079932 8.921668 7.171881 33 H 5.695449 7.607681 7.195565 11.282141 8.062628 34 H 2.528600 4.285041 3.268255 7.144368 3.860614 35 H 2.120205 4.255056 4.326943 9.806607 5.702771 36 H 3.490095 1.079662 2.208108 6.599671 2.933983 37 H 4.817167 2.738429 2.724065 4.589789 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184629 5.877627 4.636229 2.672975 3.405275 40 H 3.772196 4.022552 2.682771 4.600786 2.148847 41 H 4.930735 7.192734 6.354900 9.899633 7.007737 42 H 7.641419 10.040519 9.645606 14.019811 10.659512 43 H 6.483966 8.708284 8.626725 13.635169 9.850057 44 H 3.354170 5.081556 4.947941 9.821550 6.066587 45 H 2.562940 3.917242 3.497391 8.054315 4.422350 46 H 2.755920 4.794813 4.180341 8.563355 5.076370 47 H 2.696830 4.495043 4.398518 9.429402 5.584035 48 H 3.437351 5.711746 5.402557 10.237581 6.526043 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043971 9.095297 9.064658 7.974338 6.757392 27 C 8.753694 9.675562 9.449542 8.246401 7.150933 28 C 10.135479 11.061966 10.819597 9.598904 8.523074 29 C 10.860855 11.886312 11.773401 10.611631 9.455957 30 C 10.304102 11.426244 11.474087 10.408326 9.168026 31 C 8.939529 10.082254 10.184385 9.166560 7.897609 32 H 7.961464 8.409796 8.122293 7.342159 6.832954 33 H 9.074338 10.042579 10.102540 9.204825 8.143707 34 H 5.179025 6.061212 5.892627 4.777440 3.602339 35 H 6.795752 8.068043 8.396391 7.547401 6.171041 36 H 2.926240 4.245352 5.259348 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346648 9.153983 8.794086 7.535903 6.541443 42 H 11.940594 12.956670 12.818192 11.637401 10.501592 43 H 11.006185 12.180319 12.314494 11.298474 10.026338 44 H 7.009792 8.170397 8.493558 7.737297 6.503303 45 H 5.354440 6.448445 6.740240 6.029024 4.845145 46 H 6.433744 7.419243 7.289236 6.132065 4.900425 47 H 6.785138 7.937629 8.078472 7.110176 5.798214 48 H 7.830444 8.931658 8.923179 7.811650 6.529254 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489717 6.288511 7.070872 7.125294 33 H 3.023687 3.474737 3.842843 3.850834 3.438844 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020370 4.968549 5.018166 4.061896 36 H 7.288569 8.333962 9.611415 10.006658 9.159552 37 H 8.325745 9.173680 10.536569 11.145121 10.464834 38 H 10.067708 10.692658 12.078855 12.871386 12.364738 39 H 8.215995 8.306827 9.612531 10.720258 10.656621 40 H 5.950243 6.228666 7.581880 8.567260 8.372361 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350496 3.703009 4.814117 5.530148 5.300857 47 H 4.011209 4.738131 5.668117 6.001977 5.446021 48 H 2.670072 3.182467 3.949125 4.294570 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992472 4.162024 0.000000 34 H 4.436631 4.862866 4.853640 0.000000 35 H 2.791648 7.124062 4.752216 3.541860 0.000000 36 H 7.798283 8.806825 8.537967 5.323988 5.198300 37 H 9.082757 8.425516 9.243004 5.706018 6.799962 38 H 11.007766 9.174131 10.884066 7.083648 8.937502 39 H 9.486284 7.381266 9.486252 5.055283 8.092462 40 H 7.157355 6.448642 7.553548 2.814669 5.629193 41 H 3.371397 5.128029 4.042785 3.179069 4.515195 42 H 3.388391 7.834739 4.611969 6.934997 6.025919 43 H 2.133653 7.924413 3.976082 6.558098 4.528857 44 H 2.785124 5.162858 2.717443 3.615216 2.595562 45 H 4.093636 4.587898 3.808332 2.507202 3.089909 46 H 4.294050 7.284418 6.152558 2.665260 3.062199 47 H 4.448210 8.523812 6.767996 3.942102 2.518466 48 H 3.120801 7.771667 5.644181 3.757226 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269460 8.879644 10.194107 7.491474 5.571797 42 H 11.069009 12.228263 13.945841 11.707570 9.593789 43 H 9.642466 11.080587 13.085178 11.601521 9.275510 44 H 5.970084 7.005048 8.972196 8.267450 6.075584 45 H 4.825271 5.458154 7.269050 6.604294 4.537403 46 H 5.807175 6.869197 8.447717 6.360292 4.012982 47 H 5.387659 6.975024 8.873114 7.526510 5.129263 48 H 6.709967 8.108910 9.924263 8.078654 5.685085 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941257 4.488310 0.000000 45 H 4.550863 7.162899 6.057595 1.779487 0.000000 46 H 3.532087 6.495015 6.137262 4.755936 4.368287 47 H 4.903765 6.924686 6.030563 4.929584 4.843699 48 H 3.521086 5.198986 4.637148 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723255 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244320945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000046 -0.000016 0.000014 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000004336 -0.000002162 2 9 -0.000001218 -0.000001902 -0.000000536 3 9 0.000001942 0.000004379 0.000001504 4 8 0.000000724 0.000001212 0.000000471 5 7 -0.000003219 0.000001221 0.000001364 6 7 -0.000002805 0.000002043 0.000001703 7 7 -0.000004107 0.000002945 0.000002821 8 7 0.000000665 -0.000001450 -0.000000989 9 7 0.000001116 0.000001698 0.000000263 10 6 -0.000003649 0.000003474 0.000002987 11 6 -0.000003643 0.000001769 0.000002108 12 6 -0.000001961 -0.000000617 0.000000343 13 6 -0.000000114 0.000000348 0.000000019 14 6 0.000001111 -0.000001714 -0.000000979 15 6 0.000002983 -0.000001142 -0.000001368 16 6 0.000000420 -0.000002184 -0.000001247 17 6 -0.000000010 -0.000003853 -0.000001858 18 6 0.000000503 -0.000002296 -0.000001242 19 6 0.000001327 0.000000849 0.000000380 20 6 0.000000689 -0.000001459 -0.000000833 21 6 -0.000000071 -0.000002260 -0.000001187 22 6 0.000000129 -0.000001473 -0.000000871 23 6 0.000000853 0.000000202 -0.000000237 24 6 0.000001533 0.000001032 0.000000036 25 6 0.000001440 0.000000189 -0.000000301 26 6 0.000000197 0.000000576 0.000000201 27 6 0.000001094 0.000002192 0.000000756 28 6 0.000001057 0.000002796 0.000001153 29 6 0.000000685 0.000001861 0.000000601 30 6 -0.000000228 0.000000190 0.000000240 31 6 -0.000000424 -0.000000338 0.000000024 32 1 -0.000004074 0.000004299 0.000003324 33 1 -0.000003524 0.000001341 0.000001677 34 1 0.000000699 0.000000909 0.000000193 35 1 0.000000260 -0.000002485 -0.000001380 36 1 -0.000000227 -0.000004929 -0.000002324 37 1 -0.000000920 -0.000003421 -0.000001409 38 1 -0.000000533 -0.000002066 -0.000000827 39 1 0.000002382 0.000002196 0.000000380 40 1 0.000002064 0.000000800 -0.000000277 41 1 0.000001498 0.000003105 0.000001023 42 1 0.000000692 0.000002315 0.000000952 43 1 -0.000000792 -0.000000593 -0.000000065 44 1 -0.000002690 -0.000001240 0.000000058 45 1 -0.000002174 -0.000000823 0.000000300 46 1 0.000003425 -0.000000185 -0.000001205 47 1 0.000003489 -0.000002353 -0.000002207 48 1 0.000003189 -0.000000821 -0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004929 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000065 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 93 DE= -1.09D-11 DEPred=-1.61D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00275 0.00311 0.00412 0.00680 Eigenvalues --- 0.01009 0.01021 0.01294 0.01477 0.01647 Eigenvalues --- 0.01667 0.01826 0.01931 0.02099 0.02107 Eigenvalues --- 0.02153 0.02162 0.02192 0.02200 0.02204 Eigenvalues --- 0.02209 0.02222 0.02227 0.02230 0.02237 Eigenvalues --- 0.02262 0.02268 0.02286 0.02295 0.02457 Eigenvalues --- 0.02486 0.02788 0.02887 0.03588 0.04605 Eigenvalues --- 0.04970 0.05142 0.05368 0.05538 0.05573 Eigenvalues --- 0.05684 0.05984 0.06504 0.07025 0.07344 Eigenvalues --- 0.08021 0.08219 0.08629 0.09524 0.12750 Eigenvalues --- 0.15041 0.15401 0.15881 0.15970 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16025 0.16050 0.16144 0.16823 0.17595 Eigenvalues --- 0.18908 0.19771 0.21934 0.22021 0.22195 Eigenvalues --- 0.22757 0.22986 0.23430 0.23735 0.24188 Eigenvalues --- 0.24621 0.24831 0.24941 0.24961 0.24998 Eigenvalues --- 0.25252 0.25899 0.26165 0.27318 0.28290 Eigenvalues --- 0.29049 0.29564 0.30048 0.31118 0.32526 Eigenvalues --- 0.33111 0.33588 0.33897 0.34546 0.34619 Eigenvalues --- 0.34702 0.34775 0.35030 0.35393 0.35489 Eigenvalues --- 0.35536 0.35547 0.35578 0.35609 0.35757 Eigenvalues --- 0.35892 0.35950 0.36167 0.36671 0.37405 Eigenvalues --- 0.39068 0.39370 0.40520 0.42529 0.43010 Eigenvalues --- 0.43174 0.44194 0.45819 0.46005 0.46677 Eigenvalues --- 0.46958 0.47267 0.47650 0.47789 0.47996 Eigenvalues --- 0.48623 0.49201 0.50717 0.50933 0.52708 Eigenvalues --- 0.53601 0.54003 0.54732 0.57709 0.59774 Eigenvalues --- 0.64942 0.67155 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.57572954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56321444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04758 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 -0.00000 0.00000 0.00001 0.00001 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10958 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16885 0.00000 0.00000 0.00002 0.00002 1.16887 D6 -0.95557 -0.00000 0.00000 0.00002 0.00002 -0.95555 D7 -3.05166 0.00000 0.00000 0.00002 0.00002 -3.05164 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 -0.00000 -0.00000 -0.01013 D11 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D12 -3.07273 0.00000 0.00000 -0.00000 -0.00000 -3.07273 D13 0.07424 -0.00000 0.00000 -0.00000 -0.00000 0.07424 D14 -1.58702 -0.00000 0.00000 -0.00001 -0.00001 -1.58703 D15 2.55856 0.00000 0.00000 -0.00001 -0.00001 2.55855 D16 0.50387 0.00000 0.00000 -0.00001 -0.00001 0.50386 D17 1.46811 -0.00000 0.00000 -0.00001 -0.00001 1.46810 D18 -0.66950 -0.00000 0.00000 -0.00001 -0.00001 -0.66951 D19 -2.72419 -0.00000 0.00000 -0.00001 -0.00001 -2.72420 D20 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D21 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 0.00000 -0.00000 -0.00000 0.00720 D25 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D26 -0.00576 -0.00000 0.00000 0.00000 0.00000 -0.00576 D27 -3.12773 0.00000 0.00000 -0.00001 -0.00001 -3.12774 D28 0.01187 -0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13904 -0.00000 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0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.178405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929945 6.648882 2 9 0 -2.037572 10.789930 2.893221 3 9 0 2.327139 9.578276 -0.075644 4 8 0 1.106924 8.410605 4.411575 5 7 0 1.141255 11.148679 5.065993 6 7 0 2.166194 10.869327 5.895509 7 7 0 2.746621 12.497984 4.439402 8 7 0 -0.478318 7.356336 6.487916 9 7 0 3.707265 4.247021 12.059638 10 6 0 3.101860 11.703114 5.483606 11 6 0 1.508010 12.114915 4.202000 12 6 0 -0.087016 10.386189 5.128828 13 6 0 -0.047947 9.169280 4.169091 14 6 0 -1.327988 8.296893 4.356261 15 6 0 -1.292867 7.067515 3.438571 16 6 0 -1.457407 7.851002 5.789336 17 6 0 -2.195847 7.247669 8.025650 18 6 0 -0.874415 7.014072 7.765972 19 6 0 2.936627 4.718679 11.336190 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140607 6.390736 10.075612 22 6 0 0.781072 5.827106 10.943559 23 6 0 1.976453 5.303309 10.438313 24 6 0 2.241958 5.350201 9.066004 25 6 0 1.311249 5.912882 8.205219 26 6 0 0.046134 9.669476 2.732557 27 6 0 1.161514 9.374758 1.949902 28 6 0 1.245197 9.874592 0.659131 29 6 0 0.256637 10.669352 0.100955 30 6 0 -0.860708 10.970356 0.873270 31 6 0 -0.943756 10.468653 2.161020 32 1 0 4.072709 11.744277 5.955825 33 1 0 0.845887 12.498909 3.437771 34 1 0 1.017193 8.018949 5.297470 35 1 0 -2.197835 8.911689 4.109461 36 1 0 -2.752756 7.038237 8.926572 37 1 0 -1.053522 6.817910 10.477056 38 1 0 0.588005 5.797008 12.009902 39 1 0 3.171666 4.944632 8.683174 40 1 0 1.506361 5.947816 7.139667 41 1 0 1.959986 8.766592 2.354912 42 1 0 0.366800 11.039877 -0.911006 43 1 0 -1.666943 11.587375 0.494305 44 1 0 -0.928744 11.038041 4.887278 45 1 0 -0.183395 10.043596 6.160899 46 1 0 -0.398653 6.477197 3.647661 47 1 0 -2.175072 6.444801 3.602907 48 1 0 -1.273727 7.373816 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810715 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670108 4.225452 4.794530 0.000000 5 N 5.451589 3.867115 5.505354 2.815402 0.000000 6 N 5.960501 5.166400 6.111251 3.060952 1.347826 7 N 7.639454 5.310050 5.393172 4.404094 2.188708 8 N 2.556190 5.209863 7.475823 2.817032 4.361966 9 N 9.345987 12.642627 13.326368 9.087908 10.155213 10 C 7.238141 5.827329 6.001700 3.996203 2.079849 11 C 6.595534 4.004952 5.040213 3.731849 1.347073 12 C 4.076933 2.994264 5.793738 2.417204 1.447061 13 C 4.023596 2.865826 4.881198 1.402894 2.477227 14 C 2.840363 2.976446 5.885888 2.438193 3.838432 15 C 3.720610 3.835149 5.635430 2.917126 5.022882 16 C 1.736436 4.166698 7.190568 2.964317 4.260392 17 C 1.717912 6.238148 9.566614 5.032122 5.925681 18 C 2.540383 6.273256 8.849635 4.138598 5.333646 19 C 8.191569 11.527639 12.418418 8.057818 9.158800 20 C 3.985553 7.568803 9.580835 4.825055 6.040923 21 C 4.699343 8.633547 10.922371 6.141460 7.026911 22 C 6.073927 9.868248 11.742421 7.031889 7.936917 23 C 6.757824 10.155975 11.355246 6.836150 7.982965 24 C 6.292910 9.274065 10.072418 5.684900 7.129795 25 C 4.976891 7.950945 9.112620 4.546659 6.107144 26 C 5.236903 2.371300 3.619019 2.351410 2.971911 27 C 6.417841 3.623081 2.345834 2.644316 3.585698 28 C 7.574765 4.074994 1.341005 4.030287 4.588522 29 C 7.794416 3.615893 2.347043 4.940280 5.065956 30 C 6.857558 2.344731 3.605647 4.789937 4.649578 31 C 5.537850 1.354906 4.061304 3.675030 3.639859 32 H 8.034071 6.901149 6.642078 4.721648 3.120891 33 H 6.760381 3.395804 4.802946 4.210779 2.135760 34 H 4.205357 4.773923 5.746113 0.972757 3.140730 35 H 2.828367 2.243371 6.199583 3.356156 4.131416 36 H 2.455134 7.140589 10.644107 6.096370 6.852964 37 H 4.420621 8.617416 11.419631 6.632817 7.269952 38 H 6.775506 10.720858 12.782136 8.052002 8.784323 39 H 7.120267 9.737927 9.944887 5.875601 7.463026 40 H 4.914756 7.351043 8.118783 3.696940 5.610918 41 H 6.586721 4.512665 2.588674 2.254840 3.700624 42 H 8.827149 4.507285 2.583996 5.982534 6.027946 43 H 7.275868 2.555011 4.507107 5.755971 5.383193 44 H 4.111718 2.295065 6.112470 3.357627 2.080643 45 H 3.526760 3.830497 6.738974 2.718771 2.043214 46 H 4.207064 4.674923 5.559643 2.566786 5.119152 47 H 3.479398 4.404851 6.604567 3.910221 5.938444 48 H 4.615498 3.536425 4.889417 3.290634 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436834 6.405715 0.000000 9 N 9.177490 11.272498 7.630926 0.000000 10 C 1.319218 1.359549 5.720209 9.960122 0.000000 11 C 2.202878 1.318052 5.640477 11.335032 2.086254 12 C 2.428616 3.600623 3.343688 10.006102 3.468298 13 C 3.282241 4.354648 2.974715 10.029505 4.250830 14 C 4.603913 5.853078 2.480028 10.054712 5.700597 15 C 5.696966 6.841719 3.169450 10.357572 6.707054 16 C 4.717208 6.410197 1.300509 8.887024 5.976551 17 C 6.056510 8.053259 2.307886 7.753946 7.374190 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247730 10.398046 6.490366 1.157463 9.113856 20 C 5.636002 7.865982 2.466337 5.387514 6.860064 21 C 6.546173 8.797808 3.730683 4.830941 7.734434 22 C 7.268106 9.521977 4.876204 3.507835 8.350127 23 C 7.187046 9.399119 5.083942 2.596179 8.171485 24 C 6.365417 8.529415 4.251002 3.510837 7.343876 25 C 5.534622 7.720443 2.869711 4.834514 6.643813 26 C 3.992313 4.266897 4.441664 11.393038 4.587092 27 C 4.337158 4.297060 5.230358 11.618145 4.655455 28 C 5.409010 4.840136 6.579275 12.950015 5.483270 29 C 6.104364 5.325978 7.232531 14.005829 6.175508 30 C 5.864744 5.297525 6.688169 13.827669 6.123241 31 C 4.876345 4.788329 5.350250 12.582660 5.378706 32 H 2.098565 2.150842 6.344210 9.674654 1.080385 33 H 3.230979 2.148501 6.123966 12.272642 3.147721 34 H 3.130896 4.877392 2.023060 8.197002 4.237164 35 H 5.105591 6.117027 3.321582 10.946901 6.145494 36 H 6.932580 8.954702 3.349821 7.703172 8.239637 37 H 6.911666 9.119078 4.066202 5.637298 8.128158 38 H 8.099685 10.338045 5.836170 3.483492 9.153911 39 H 6.624505 8.674295 4.894677 3.489131 7.477913 40 H 5.119041 7.192661 2.519456 5.651796 6.197710 41 H 4.123087 4.345939 5.001587 10.847176 4.440244 42 H 7.042411 6.034608 8.308233 15.017962 6.986523 43 H 6.661947 5.989370 7.432220 14.714613 6.902754 44 H 3.259392 3.979992 4.039787 10.911154 4.128402 45 H 2.504562 4.191964 2.723102 9.139619 3.742409 46 H 5.560762 6.838821 2.974270 9.622557 6.552442 47 H 6.609013 7.846262 3.468883 10.533206 7.683288 48 H 6.028155 6.827841 4.174210 11.317447 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549908 1.560319 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956589 2.519847 1.506410 2.483349 17 C 7.213109 4.763303 4.814468 3.913881 4.678581 18 C 6.663065 4.352666 4.273818 3.671170 4.347914 19 C 10.375062 8.932773 8.948901 8.928043 9.261643 20 C 7.379238 5.329555 5.293733 4.938768 5.480221 21 C 8.365613 6.359025 6.528084 6.144451 6.770233 22 C 9.247356 7.439753 7.599396 7.344418 7.884459 23 C 9.247109 7.634410 7.638525 7.541368 7.924473 24 C 8.364124 6.803429 6.618820 6.603725 6.863830 25 C 7.384422 5.606229 5.361144 5.240568 5.552975 26 C 3.205700 2.504700 1.524033 2.531523 3.010245 27 C 3.563771 3.561937 2.535709 3.626290 3.682864 28 C 4.200004 4.691984 3.806509 4.772755 4.695396 29 C 4.524837 5.047552 4.346576 5.123205 5.149162 30 C 4.242791 4.364587 3.842772 4.415539 4.690383 31 C 3.589837 3.090095 2.554055 3.111794 3.649898 32 H 3.129051 4.453272 5.177146 6.603831 7.549707 33 H 1.081621 2.862441 3.524231 4.819367 5.837320 34 H 4.268242 2.617546 1.931586 2.542243 3.114018 35 H 4.899235 2.769263 2.166085 1.093398 2.161026 36 H 8.139310 5.721697 5.872900 4.949941 5.678933 37 H 8.602095 6.501561 6.806654 6.302924 7.046975 38 H 10.085915 8.298519 8.558911 8.276392 8.866768 39 H 8.617519 7.270690 6.970689 7.085669 7.207257 40 H 6.831032 5.126546 4.649518 4.615088 4.773627 41 H 3.850621 3.808927 2.735909 3.877730 3.826517 42 H 5.347980 6.092032 5.429414 6.175789 6.119883 43 H 4.909748 5.041609 4.687471 5.084965 5.407196 44 H 2.750824 1.091679 2.187205 2.820509 4.242218 45 H 3.314890 1.091709 2.179466 2.760033 4.183187 46 H 5.977166 4.191801 2.764451 2.162653 1.091702 47 H 6.787798 4.714124 3.502572 2.171483 1.092275 48 H 5.787797 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399727 26 C 3.861526 6.237664 5.764880 10.338657 6.787230 27 C 4.890996 7.260241 6.598827 10.626970 7.436418 28 C 6.141498 8.544420 7.948744 11.976809 8.818225 29 C 6.575616 8.973482 8.566962 12.993204 9.585394 30 C 5.852703 8.172976 7.947434 12.766202 9.097030 31 C 4.503400 6.807081 6.584408 11.502318 7.754232 32 H 6.765168 7.987393 7.079937 8.921773 7.171918 33 H 5.695442 7.607648 7.195568 11.282207 8.062653 34 H 2.528594 4.285028 3.268251 7.144378 3.860615 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738428 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636229 2.672974 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192729 6.354898 9.899636 7.007737 42 H 7.641416 10.040509 9.645603 14.019820 10.659514 43 H 6.483961 8.708269 8.626723 13.635186 9.850062 44 H 3.354163 5.081520 4.947945 9.821603 6.066611 45 H 2.562935 3.917202 3.497397 8.054372 4.422380 46 H 2.755916 4.794823 4.180320 8.563291 5.076329 47 H 2.696835 4.495074 4.398511 9.429349 5.584008 48 H 3.437352 5.711760 5.402545 10.237532 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095300 9.064668 7.974354 6.757406 27 C 8.753689 9.675559 9.449548 8.246413 7.150944 28 C 10.135474 11.061963 10.819601 9.598915 8.523084 29 C 10.860854 11.886313 11.773409 10.611643 9.455967 30 C 10.304104 11.426250 11.474099 10.408341 9.168038 31 C 8.939532 10.082261 10.184399 9.166577 7.897622 32 H 7.961475 8.409832 8.122380 7.342279 6.833052 33 H 9.074353 10.042610 10.102595 9.204892 8.143763 34 H 5.179017 6.061209 5.892635 4.777459 3.602359 35 H 6.795760 8.068050 8.396395 7.547401 6.171041 36 H 2.926239 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153976 8.794088 7.535914 6.541454 42 H 11.940592 12.956671 12.818199 11.637412 10.501600 43 H 11.006190 12.180328 12.314509 11.298490 10.026350 44 H 7.009809 8.170426 8.493604 7.737353 6.503350 45 H 5.354456 6.448475 6.740292 6.029090 4.845204 46 H 6.433710 7.419199 7.289177 6.131997 4.900363 47 H 6.785123 7.937602 8.078425 7.110115 5.798160 48 H 7.830424 8.931629 8.923135 7.811597 6.529208 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489727 6.288522 7.070882 7.125301 33 H 3.023677 3.474723 3.842829 3.850823 3.438838 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018160 4.061890 36 H 7.288554 8.333952 9.611406 10.006645 9.159535 37 H 8.325739 9.173670 10.536559 11.145115 10.464831 38 H 10.067708 10.692652 12.078849 12.871385 12.364743 39 H 8.216017 8.306845 9.612547 10.720275 10.656640 40 H 5.950263 6.228685 7.581895 8.567274 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015155 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350506 3.703021 4.814130 5.530161 5.300869 47 H 4.011209 4.738130 5.668115 6.001975 5.446019 48 H 2.670071 3.182460 3.949121 4.294571 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862888 4.853645 0.000000 35 H 2.791644 7.124067 4.752216 3.541857 0.000000 36 H 7.798264 8.806766 8.537922 5.323973 5.198299 37 H 9.082754 8.425489 9.242999 5.706002 6.799972 38 H 11.007771 9.174150 10.884090 7.083640 8.937511 39 H 9.486306 7.381428 9.486338 5.055311 8.092461 40 H 7.157371 6.448766 7.553614 2.814705 5.629187 41 H 3.371398 5.128039 4.042770 3.179069 4.515193 42 H 3.388392 7.834750 4.611958 6.934997 6.025913 43 H 2.133653 7.924420 3.976079 6.558098 4.528852 44 H 2.785123 5.162857 2.717448 3.615224 2.595566 45 H 4.093636 4.587896 3.808334 2.507213 3.089915 46 H 4.294061 7.284424 6.152556 2.665237 3.062199 47 H 4.448209 8.523816 6.767990 3.942087 2.518463 48 H 3.120807 7.771666 5.644173 3.757202 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879629 10.194096 7.491492 5.571818 42 H 11.068997 12.228257 13.945840 11.707586 9.593801 43 H 9.642446 11.080587 13.085187 11.601541 9.275523 44 H 5.970037 7.005048 8.972219 8.267516 6.075638 45 H 4.825220 5.458148 7.269072 6.604373 4.537474 46 H 5.807191 6.869176 8.447676 6.360214 4.012908 47 H 5.387699 6.975028 8.873094 7.526435 5.129193 48 H 6.709988 8.108903 9.924238 8.078590 5.685027 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941257 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532097 6.495029 6.137274 4.755938 4.368283 47 H 4.903765 6.924684 6.030561 4.929584 4.843700 48 H 3.521075 5.198988 4.637157 4.447564 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241554181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000056 0.000021 -0.000018 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3298 1948. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000004398 -0.000002122 2 9 -0.000001193 -0.000001869 -0.000000603 3 9 0.000002030 0.000004340 0.000001491 4 8 0.000000839 0.000001224 0.000000334 5 7 -0.000002931 0.000001215 0.000001435 6 7 -0.000002986 0.000001960 0.000001904 7 7 -0.000004002 0.000003167 0.000002895 8 7 0.000000852 -0.000001211 -0.000000867 9 7 0.000001275 0.000001658 0.000000438 10 6 -0.000003751 0.000003391 0.000002701 11 6 -0.000003736 0.000001706 0.000001992 12 6 -0.000001918 -0.000000397 0.000000385 13 6 -0.000000238 -0.000000063 0.000000030 14 6 0.000001019 -0.000001423 -0.000001026 15 6 0.000002746 -0.000001195 -0.000001435 16 6 0.000000576 -0.000002363 -0.000001307 17 6 -0.000000049 -0.000003989 -0.000001919 18 6 0.000000421 -0.000002253 -0.000001235 19 6 0.000001038 0.000000976 0.000000050 20 6 0.000000553 -0.000001412 -0.000000862 21 6 -0.000000170 -0.000002230 -0.000000959 22 6 0.000000031 -0.000001452 -0.000000711 23 6 0.000000993 0.000000139 -0.000000167 24 6 0.000001698 0.000000965 -0.000000006 25 6 0.000001606 0.000000136 -0.000000424 26 6 0.000000268 0.000000670 0.000000191 27 6 0.000001051 0.000002202 0.000000828 28 6 0.000001076 0.000002842 0.000001036 29 6 0.000000598 0.000001841 0.000000677 30 6 -0.000000268 0.000000224 0.000000264 31 6 -0.000000445 -0.000000294 -0.000000115 32 1 -0.000004112 0.000004243 0.000003330 33 1 -0.000003554 0.000001402 0.000001713 34 1 0.000000658 0.000000885 0.000000232 35 1 0.000000374 -0.000002519 -0.000001318 36 1 -0.000000251 -0.000004911 -0.000002314 37 1 -0.000000879 -0.000003465 -0.000001421 38 1 -0.000000577 -0.000002057 -0.000000834 39 1 0.000002386 0.000002229 0.000000342 40 1 0.000002103 0.000000795 -0.000000269 41 1 0.000001506 0.000003041 0.000001025 42 1 0.000000700 0.000002336 0.000000928 43 1 -0.000000755 -0.000000585 -0.000000050 44 1 -0.000002682 -0.000001286 0.000000171 45 1 -0.000002244 -0.000000865 0.000000295 46 1 0.000003546 -0.000000238 -0.000001144 47 1 0.000003598 -0.000002286 -0.000002215 48 1 0.000003145 -0.000000825 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000045 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 94 DE= 8.19D-12 DEPred=-2.18D-11 R=-3.76D-01 Trust test=-3.76D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00127 0.00294 0.00328 0.00402 0.00692 Eigenvalues --- 0.01005 0.01056 0.01295 0.01480 0.01645 Eigenvalues --- 0.01662 0.01824 0.01930 0.02099 0.02105 Eigenvalues --- 0.02152 0.02162 0.02192 0.02200 0.02203 Eigenvalues --- 0.02208 0.02222 0.02228 0.02231 0.02237 Eigenvalues --- 0.02261 0.02265 0.02286 0.02298 0.02461 Eigenvalues --- 0.02487 0.02794 0.02888 0.03595 0.04597 Eigenvalues --- 0.04971 0.05096 0.05366 0.05539 0.05571 Eigenvalues --- 0.05684 0.05990 0.06513 0.07079 0.07339 Eigenvalues --- 0.08073 0.08213 0.08647 0.09500 0.12726 Eigenvalues --- 0.15159 0.15375 0.15881 0.15969 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16029 0.16050 0.16154 0.16840 0.17589 Eigenvalues --- 0.18904 0.19857 0.21949 0.22004 0.22177 Eigenvalues --- 0.22720 0.22998 0.23420 0.23734 0.24224 Eigenvalues --- 0.24630 0.24842 0.24945 0.24973 0.24999 Eigenvalues --- 0.25266 0.25909 0.26213 0.27414 0.28305 Eigenvalues --- 0.29076 0.29582 0.30118 0.31191 0.32663 Eigenvalues --- 0.33303 0.33646 0.34151 0.34555 0.34624 Eigenvalues --- 0.34743 0.34782 0.35043 0.35400 0.35491 Eigenvalues --- 0.35540 0.35548 0.35584 0.35610 0.35761 Eigenvalues --- 0.35909 0.35955 0.36242 0.36710 0.37393 Eigenvalues --- 0.39096 0.39568 0.40510 0.42532 0.43023 Eigenvalues --- 0.43140 0.44308 0.45819 0.46010 0.46671 Eigenvalues --- 0.46974 0.47270 0.47636 0.47807 0.48017 Eigenvalues --- 0.48672 0.49303 0.50636 0.50951 0.52846 Eigenvalues --- 0.53583 0.53979 0.54714 0.57758 0.59894 Eigenvalues --- 0.65006 0.68153 1.30212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.59784661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48857 0.51143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.609817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964126 7.929905 6.648869 2 9 0 -2.037568 10.789943 2.893228 3 9 0 2.327131 9.578272 -0.075648 4 8 0 1.106917 8.410594 4.411568 5 7 0 1.141267 11.148665 5.065997 6 7 0 2.166207 10.869302 5.895508 7 7 0 2.746642 12.497960 4.439406 8 7 0 -0.478320 7.356344 6.487917 9 7 0 3.707278 4.247067 12.059649 10 6 0 3.101878 11.703083 5.483605 11 6 0 1.508026 12.114901 4.202006 12 6 0 -0.087009 10.386184 5.128831 13 6 0 -0.047950 9.169276 4.169091 14 6 0 -1.327995 8.296897 4.356261 15 6 0 -1.292887 7.067525 3.438563 16 6 0 -1.457413 7.850997 5.789334 17 6 0 -2.195859 7.247631 8.025637 18 6 0 -0.874420 7.014062 7.765968 19 6 0 2.936637 4.718715 11.336198 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140617 6.390725 10.075609 22 6 0 0.781066 5.827106 10.943559 23 6 0 1.976460 5.303333 10.438318 24 6 0 2.241973 5.350238 9.066011 25 6 0 1.311261 5.912908 8.205223 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161508 9.374754 1.949899 28 6 0 1.245192 9.874592 0.659130 29 6 0 0.256636 10.669360 0.100958 30 6 0 -0.860706 10.970368 0.873276 31 6 0 -0.943755 10.468662 2.161025 32 1 0 4.072729 11.744236 5.955821 33 1 0 0.845904 12.498905 3.437782 34 1 0 1.017190 8.018944 5.297467 35 1 0 -2.197839 8.911701 4.109469 36 1 0 -2.752771 7.038182 8.926553 37 1 0 -1.053542 6.817881 10.477049 38 1 0 0.587991 5.796999 12.009900 39 1 0 3.171691 4.944688 8.683185 40 1 0 1.506379 5.947851 7.139673 41 1 0 1.959977 8.766583 2.354906 42 1 0 0.366799 11.039887 -0.911002 43 1 0 -1.666938 11.587393 0.494314 44 1 0 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6.238161 9.566616 5.032127 5.925702 18 C 2.540383 6.273259 8.849635 4.138598 5.333646 19 C 8.191569 11.527631 12.418415 8.057813 9.158769 20 C 3.985553 7.568802 9.580834 4.825053 6.040911 21 C 4.699343 8.633547 10.922374 6.141463 7.026908 22 C 6.073926 9.868246 11.742423 7.031891 7.936906 23 C 6.757824 10.155968 11.355244 6.836146 7.982938 24 C 6.292910 9.274056 10.072411 5.684889 7.129756 25 C 4.976891 7.950938 9.112613 4.546648 6.107110 26 C 5.236913 2.371300 3.619019 2.351410 2.971911 27 C 6.417847 3.623081 2.345834 2.644315 3.585699 28 C 7.574770 4.074994 1.341005 4.030286 4.588523 29 C 7.794425 3.615893 2.347044 4.940280 5.065957 30 C 6.857570 2.344731 3.605647 4.789937 4.649580 31 C 5.537864 1.354906 4.061305 3.675030 3.639860 32 H 8.034100 6.901150 6.642073 4.721644 3.120891 33 H 6.760412 3.395806 4.802949 4.210781 2.135760 34 H 4.205364 4.773923 5.746113 0.972757 3.140721 35 H 2.828369 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140604 10.644110 6.096375 6.852992 37 H 4.420620 8.617419 11.419637 6.632825 7.269963 38 H 6.775505 10.720856 12.782140 8.052007 8.784318 39 H 7.120268 9.737915 9.944875 5.875586 7.462976 40 H 4.914757 7.351034 8.118771 3.696921 5.610874 41 H 6.586725 4.512665 2.588674 2.254839 3.700624 42 H 8.827157 4.507285 2.583996 5.982534 6.027947 43 H 7.275882 2.555011 4.507107 5.755971 5.383194 44 H 4.111754 2.295065 6.112468 3.357627 2.080643 45 H 3.526792 3.830497 6.738974 2.718772 2.043214 46 H 4.207047 4.674917 5.559635 2.566787 5.119152 47 H 3.479366 4.404850 6.604568 3.910222 5.938444 48 H 4.615480 3.536417 4.889421 3.290640 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436817 6.405700 0.000000 9 N 9.177447 11.272452 7.630926 0.000000 10 C 1.319218 1.359549 5.720193 9.960072 0.000000 11 C 2.202878 1.318052 5.640464 11.334994 2.086254 12 C 2.428617 3.600622 3.343676 10.006079 3.468298 13 C 3.282239 4.354647 2.974710 10.029497 4.250828 14 C 4.603910 5.853077 2.480029 10.054715 5.700595 15 C 5.696966 6.841718 3.169463 10.357594 6.707053 16 C 4.717209 6.410199 1.300509 8.887025 5.976552 17 C 6.056531 8.053280 2.307886 7.753945 7.374211 18 C 5.254227 7.365544 1.381110 6.861773 6.557976 19 C 8.247690 10.398004 6.490366 1.157463 9.113811 20 C 5.635986 7.865967 2.466337 5.387514 6.860047 21 C 6.546169 8.797805 3.730683 4.830940 7.734431 22 C 7.268093 9.521963 4.876204 3.507834 8.350112 23 C 7.187012 9.399084 5.083942 2.596179 8.171447 24 C 6.365367 8.529367 4.251003 3.510837 7.343821 25 C 5.534578 7.720402 2.869712 4.834514 6.643767 26 C 3.992312 4.266896 4.441661 11.393031 4.587091 27 C 4.337156 4.297058 5.230356 11.618140 4.655452 28 C 5.409009 4.840134 6.579273 12.950010 5.483268 29 C 6.104363 5.325978 7.232529 14.005823 6.175506 30 C 5.864745 5.297525 6.688168 13.827661 6.123241 31 C 4.876345 4.788330 5.350248 12.582652 5.378707 32 H 2.098565 2.150842 6.344192 9.674597 1.080385 33 H 3.230979 2.148501 6.123956 12.272608 3.147721 34 H 3.130884 4.877383 2.023057 8.196996 4.237152 35 H 5.105588 6.117025 3.321580 10.946898 6.145491 36 H 6.932608 8.954731 3.349821 7.703172 8.239667 37 H 6.911679 9.119091 4.066201 5.637298 8.128173 38 H 8.099680 10.338038 5.836169 3.483492 9.153905 39 H 6.624439 8.674229 4.894678 3.489131 7.477840 40 H 5.118984 7.192609 2.519458 5.651795 6.197650 41 H 4.123084 4.345936 5.001585 10.847172 4.440240 42 H 7.042410 6.034607 8.308232 15.017956 6.986521 43 H 6.661948 5.989371 7.432218 14.714604 6.902754 44 H 3.259393 3.979992 4.039777 10.911131 4.128402 45 H 2.504564 4.191965 2.723087 9.139594 3.742410 46 H 5.560760 6.838818 2.974288 9.622588 6.552439 47 H 6.609012 7.846261 3.468897 10.533232 7.683286 48 H 6.028157 6.827842 4.174222 11.317472 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956593 2.519848 1.506411 2.483348 17 C 7.213129 4.763323 4.814476 3.913881 4.678573 18 C 6.663065 4.352667 4.273819 3.671171 4.347919 19 C 10.375028 8.932751 8.948893 8.928045 9.261664 20 C 7.379226 5.329547 5.293731 4.938770 5.480233 21 C 8.365610 6.359023 6.528085 6.144453 6.770241 22 C 9.247344 7.439745 7.599394 7.344420 7.884471 23 C 9.247080 7.634391 7.638519 7.541370 7.924492 24 C 8.364084 6.803403 6.618809 6.603728 6.863854 25 C 7.384388 5.606206 5.361134 5.240571 5.552997 26 C 3.205701 2.504700 1.524033 2.531523 3.010244 27 C 3.563771 3.561936 2.535709 3.626290 3.682863 28 C 4.200005 4.691984 3.806509 4.772755 4.695394 29 C 4.524839 5.047553 4.346576 5.123206 5.149159 30 C 4.242793 4.364588 3.842772 4.415540 4.690380 31 C 3.589839 3.090096 2.554055 3.111794 3.649894 32 H 3.129051 4.453273 5.177144 6.603829 7.549705 33 H 1.081621 2.862440 3.524233 4.819368 5.837321 34 H 4.268235 2.617540 1.931585 2.542246 3.114029 35 H 4.899234 2.769260 2.166084 1.093398 2.161027 36 H 8.139338 5.721721 5.872910 4.949941 5.678922 37 H 8.602106 6.501569 6.806659 6.302924 7.046977 38 H 10.085909 8.298515 8.558912 8.276393 8.866778 39 H 8.617466 7.270656 6.970674 7.085672 7.207285 40 H 6.830988 5.126516 4.649503 4.615092 4.773654 41 H 3.850620 3.808926 2.735909 3.877730 3.826518 42 H 5.347981 6.092032 5.429414 6.175790 6.119881 43 H 4.909750 5.041609 4.687472 5.084966 5.407192 44 H 2.750823 1.091679 2.187205 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760032 4.183187 46 H 5.977163 4.191801 2.764449 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237671 5.764881 10.338650 6.787228 27 C 4.890996 7.260245 6.598828 10.626966 7.436417 28 C 6.141499 8.544424 7.948744 11.976805 8.818224 29 C 6.575618 8.973488 8.566963 12.993198 9.585393 30 C 5.852705 8.172984 7.947436 12.766194 9.097029 31 C 4.503403 6.807090 6.584410 11.502310 7.754230 32 H 6.765168 7.987414 7.079934 8.921721 7.171899 33 H 5.695447 7.607668 7.195569 11.282177 8.062643 34 H 2.528596 4.285034 3.268252 7.144373 3.860614 35 H 2.120205 4.255056 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354898 9.899632 7.007736 42 H 7.641418 10.040515 9.645605 14.019814 10.659513 43 H 6.483964 8.708278 8.626725 13.635178 9.850061 44 H 3.354169 5.081543 4.947947 9.821582 6.066604 45 H 2.562938 3.917225 3.497398 8.054349 4.422369 46 H 2.755918 4.794817 4.180329 8.563321 5.076348 47 H 2.696832 4.495057 4.398513 9.429374 5.584020 48 H 3.437351 5.711752 5.402550 10.237555 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064663 7.974345 6.757398 27 C 8.753692 9.675560 9.449544 8.246405 7.150936 28 C 10.135476 11.061964 10.819598 9.598907 8.523077 29 C 10.860856 11.886313 11.773404 10.611635 9.455960 30 C 10.304105 11.426249 11.474094 10.408333 9.168031 31 C 8.939533 10.082260 10.184393 9.166568 7.897615 32 H 7.961471 8.409816 8.122337 7.342218 6.833001 33 H 9.074351 10.042599 10.102570 9.204858 8.143735 34 H 5.179021 6.061210 5.892630 4.777448 3.602348 35 H 6.795757 8.068047 8.396393 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153979 8.794085 7.535906 6.541445 42 H 11.940594 12.956671 12.818195 11.637404 10.501594 43 H 11.006190 12.180326 12.314502 11.298481 10.026343 44 H 7.009807 8.170418 8.493587 7.737329 6.503329 45 H 5.354454 6.448466 6.740272 6.029061 4.845178 46 H 6.433725 7.419219 7.289204 6.132029 4.900392 47 H 6.785128 7.937613 8.078446 7.110144 5.798186 48 H 7.830433 8.931642 8.923156 7.811622 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489723 6.288519 7.070880 7.125301 33 H 3.023680 3.474726 3.842832 3.850827 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061893 36 H 7.288562 8.333958 9.611411 10.006653 9.159545 37 H 8.325744 9.173676 10.536565 11.145121 10.464836 38 H 10.067710 10.692655 12.078852 12.871387 12.364743 39 H 8.216004 8.306833 9.612535 10.720263 10.656629 40 H 5.950250 6.228672 7.581883 8.567264 8.372365 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350500 3.703014 4.814122 5.530153 5.300861 47 H 4.011208 4.738131 5.668116 6.001975 5.446019 48 H 2.670071 3.182463 3.949123 4.294569 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862875 4.853640 0.000000 35 H 2.791646 7.124064 4.752217 3.541858 0.000000 36 H 7.798276 8.806795 8.537949 5.323980 5.198300 37 H 9.082759 8.425505 9.243009 5.706010 6.799968 38 H 11.007771 9.174143 10.884084 7.083644 8.937507 39 H 9.486294 7.381345 9.486293 5.055296 8.092461 40 H 7.157361 6.448700 7.553577 2.814685 5.629189 41 H 3.371398 5.128034 4.042772 3.179069 4.515195 42 H 3.388392 7.834748 4.611962 6.934997 6.025917 43 H 2.133653 7.924420 3.976082 6.558098 4.528855 44 H 2.785123 5.162858 2.717446 3.615221 2.595563 45 H 4.093636 4.587898 3.808334 2.507208 3.089910 46 H 4.294054 7.284420 6.152555 2.665250 3.062199 47 H 4.448209 8.523814 6.767992 3.942095 2.518464 48 H 3.120802 7.771667 5.644175 3.757215 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879637 10.194101 7.491479 5.571804 42 H 11.069004 12.228262 13.945842 11.707574 9.593792 43 H 9.642458 11.080591 13.085186 11.601529 9.275514 44 H 5.970066 7.005056 8.972215 8.267485 6.075613 45 H 4.825248 5.458158 7.269067 6.604337 4.537441 46 H 5.807182 6.869185 8.447694 6.360251 4.012943 47 H 5.387677 6.975024 8.873101 7.526471 5.129227 48 H 6.709977 8.108906 9.924249 8.078620 5.685054 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488308 0.000000 45 H 4.550864 7.162899 6.057595 1.779488 0.000000 46 H 3.532092 6.495020 6.137266 4.755937 4.368286 47 H 4.903766 6.924684 6.030561 4.929584 4.843700 48 H 3.521082 5.198986 4.637150 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242395929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000025 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000004260 -0.000002102 2 9 -0.000001228 -0.000001903 -0.000000568 3 9 0.000001961 0.000004374 0.000001541 4 8 0.000000746 0.000001292 0.000000420 5 7 -0.000002879 0.000001062 0.000001385 6 7 -0.000003021 0.000002005 0.000001930 7 7 -0.000004149 0.000003240 0.000002818 8 7 0.000000745 -0.000001531 -0.000000857 9 7 0.000001251 0.000001581 0.000000414 10 6 -0.000003815 0.000003308 0.000002786 11 6 -0.000003543 0.000001847 0.000001944 12 6 -0.000001997 -0.000000402 0.000000417 13 6 -0.000000015 0.000000015 0.000000043 14 6 0.000000912 -0.000001593 -0.000001064 15 6 0.000002883 -0.000001202 -0.000001470 16 6 0.000000589 -0.000002232 -0.000001264 17 6 0.000000098 -0.000003871 -0.000001886 18 6 0.000000491 -0.000002254 -0.000001279 19 6 0.000001334 0.000000878 0.000000343 20 6 0.000000602 -0.000001425 -0.000000881 21 6 -0.000000152 -0.000002166 -0.000001147 22 6 -0.000000181 -0.000001321 -0.000000639 23 6 0.000000881 0.000000176 -0.000000260 24 6 0.000001667 0.000000953 -0.000000297 25 6 0.000001427 0.000000194 -0.000000390 26 6 0.000000231 0.000000649 0.000000240 27 6 0.000001046 0.000002257 0.000000787 28 6 0.000001177 0.000002808 0.000001017 29 6 0.000000550 0.000001835 0.000000716 30 6 -0.000000248 0.000000217 0.000000174 31 6 -0.000000390 -0.000000329 -0.000000044 32 1 -0.000004114 0.000004274 0.000003340 33 1 -0.000003535 0.000001325 0.000001716 34 1 0.000000691 0.000000876 0.000000186 35 1 0.000000315 -0.000002530 -0.000001333 36 1 -0.000000234 -0.000004880 -0.000002321 37 1 -0.000000840 -0.000003432 -0.000001404 38 1 -0.000000531 -0.000002048 -0.000000772 39 1 0.000002422 0.000002144 0.000000359 40 1 0.000002084 0.000000758 -0.000000214 41 1 0.000001512 0.000003065 0.000001037 42 1 0.000000701 0.000002325 0.000000924 43 1 -0.000000776 -0.000000602 -0.000000060 44 1 -0.000002661 -0.000001294 0.000000167 45 1 -0.000002222 -0.000000850 0.000000258 46 1 0.000003492 -0.000000219 -0.000001155 47 1 0.000003556 -0.000002300 -0.000002205 48 1 0.000003151 -0.000000814 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004880 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000090 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 95 DE= -5.46D-12 DEPred=-1.61D-11 R= 3.39D-01 Trust test= 3.39D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00269 0.00355 0.00469 0.00692 Eigenvalues --- 0.00993 0.01028 0.01299 0.01525 0.01650 Eigenvalues --- 0.01675 0.01834 0.01935 0.02101 0.02115 Eigenvalues --- 0.02154 0.02162 0.02192 0.02201 0.02203 Eigenvalues --- 0.02210 0.02224 0.02227 0.02230 0.02237 Eigenvalues --- 0.02263 0.02271 0.02291 0.02294 0.02469 Eigenvalues --- 0.02486 0.02795 0.02883 0.03585 0.04612 Eigenvalues --- 0.04963 0.05282 0.05362 0.05532 0.05571 Eigenvalues --- 0.05686 0.05982 0.06506 0.06944 0.07248 Eigenvalues --- 0.08019 0.08222 0.08620 0.09506 0.12752 Eigenvalues --- 0.15022 0.15385 0.15885 0.15966 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16023 0.16050 0.16140 0.16817 0.17678 Eigenvalues --- 0.18940 0.19664 0.21871 0.22023 0.22271 Eigenvalues --- 0.22815 0.22980 0.23484 0.23802 0.24154 Eigenvalues --- 0.24621 0.24837 0.24951 0.24961 0.24998 Eigenvalues --- 0.25239 0.25898 0.26082 0.27382 0.28342 Eigenvalues --- 0.29076 0.29601 0.30144 0.31206 0.32552 Eigenvalues --- 0.33140 0.33562 0.34149 0.34551 0.34617 Eigenvalues --- 0.34707 0.34784 0.35030 0.35384 0.35490 Eigenvalues --- 0.35534 0.35546 0.35577 0.35608 0.35757 Eigenvalues --- 0.35900 0.35946 0.36199 0.36608 0.37320 Eigenvalues --- 0.39095 0.39540 0.40556 0.42522 0.43059 Eigenvalues --- 0.43352 0.44112 0.45821 0.45961 0.46661 Eigenvalues --- 0.46957 0.47217 0.47674 0.47798 0.47997 Eigenvalues --- 0.48615 0.49161 0.50637 0.50905 0.52564 Eigenvalues --- 0.53632 0.54042 0.54811 0.57528 0.59844 Eigenvalues --- 0.64995 0.67584 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.59736885D-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: 0.37898 0.62102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 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D98 -3.13507 0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 0.00000 -0.00000 -0.00000 -0.00000 0.00384 D101 -3.10695 0.00000 -0.00000 0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 -0.00000 0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 -0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D117 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.794910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964116 7.929933 6.648878 2 9 0 -2.037571 10.789933 2.893222 3 9 0 2.327140 9.578277 -0.075643 4 8 0 1.106922 8.410600 4.411572 5 7 0 1.141257 11.148675 5.065994 6 7 0 2.166200 10.869317 5.895504 7 7 0 2.746623 12.497981 4.439404 8 7 0 -0.478319 7.356337 6.487916 9 7 0 3.707269 4.247034 12.059641 10 6 0 3.101865 11.703105 5.483602 11 6 0 1.508010 12.114914 4.202004 12 6 0 -0.087014 10.386186 5.128829 13 6 0 -0.047948 9.169278 4.169091 14 6 0 -1.327990 8.296893 4.356261 15 6 0 -1.292873 7.067518 3.438569 16 6 0 -1.457409 7.850999 5.789335 17 6 0 -2.195850 7.247658 8.025647 18 6 0 -0.874417 7.014069 7.765971 19 6 0 2.936630 4.718689 11.336192 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140608 6.390736 10.075612 22 6 0 0.781072 5.827110 10.943560 23 6 0 1.976455 5.303316 10.438315 24 6 0 2.241961 5.350208 9.066006 25 6 0 1.311251 5.912886 8.205220 26 6 0 0.046134 9.669476 2.732558 27 6 0 1.161513 9.374757 1.949902 28 6 0 1.245198 9.874593 0.659132 29 6 0 0.256639 10.669355 0.100956 30 6 0 -0.860706 10.970360 0.873272 31 6 0 -0.943755 10.468655 2.161021 32 1 0 4.072716 11.744264 5.955817 33 1 0 0.845884 12.498915 3.437781 34 1 0 1.017192 8.018946 5.297469 35 1 0 -2.197836 8.911692 4.109463 36 1 0 -2.752760 7.038221 8.926567 37 1 0 -1.053524 6.817909 10.477055 38 1 0 0.588004 5.797012 12.009902 39 1 0 3.171670 4.944641 8.683176 40 1 0 1.506363 5.947820 7.139668 41 1 0 1.959984 8.766590 2.354911 42 1 0 0.366803 11.039881 -0.911004 43 1 0 -1.666940 11.587380 0.494307 44 1 0 -0.928742 11.038039 4.887280 45 1 0 -0.183393 10.043592 6.160900 46 1 0 -0.398660 6.477198 3.647655 47 1 0 -2.175079 6.444804 3.602905 48 1 0 -1.273734 7.373819 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810722 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451597 3.867116 5.505352 2.815404 0.000000 6 N 5.960511 5.166401 6.111243 3.060950 1.347826 7 N 7.639462 5.310049 5.393171 4.404097 2.188708 8 N 2.556190 5.209863 7.475823 2.817031 4.361962 9 N 9.345987 12.642624 13.326366 9.087906 10.155203 10 C 7.238151 5.827328 6.001692 3.996203 2.079849 11 C 6.595542 4.004951 5.040216 3.731854 1.347073 12 C 4.076941 2.994266 5.793737 2.417205 1.447061 13 C 4.023600 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720605 3.835147 5.635432 2.917126 5.022883 16 C 1.736436 4.166700 7.190568 2.964317 4.260393 17 C 1.717912 6.238153 9.566615 5.032124 5.925687 18 C 2.540383 6.273258 8.849635 4.138598 5.333646 19 C 8.191569 11.527638 12.418416 8.057816 9.158791 20 C 3.985552 7.568804 9.580834 4.825054 6.040919 21 C 4.699343 8.633547 10.922370 6.141459 7.026907 22 C 6.073927 9.868247 11.742420 7.031889 7.936911 23 C 6.757824 10.155974 11.355245 6.836149 7.982957 24 C 6.292910 9.274064 10.072416 5.684898 7.129786 25 C 4.976890 7.950944 9.112618 4.546657 6.107136 26 C 5.236906 2.371300 3.619019 2.351410 2.971910 27 C 6.417844 3.623081 2.345834 2.644315 3.585697 28 C 7.574767 4.074994 1.341005 4.030286 4.588521 29 C 7.794420 3.615893 2.347044 4.940280 5.065955 30 C 6.857563 2.344731 3.605647 4.789937 4.649578 31 C 5.537855 1.354906 4.061305 3.675030 3.639859 32 H 8.034082 6.901148 6.642067 4.721646 3.120891 33 H 6.760388 3.395803 4.802957 4.210787 2.135760 34 H 4.205359 4.773924 5.746113 0.972757 3.140728 35 H 2.828368 2.243372 6.199585 3.356156 4.131414 36 H 2.455134 7.140594 10.644109 6.096371 6.852972 37 H 4.420621 8.617415 11.419630 6.632818 7.269950 38 H 6.775506 10.720857 12.782135 8.052002 8.784318 39 H 7.120267 9.737926 9.944884 5.875598 7.463016 40 H 4.914756 7.351043 8.118781 3.696937 5.610910 41 H 6.586723 4.512665 2.588674 2.254839 3.700623 42 H 8.827153 4.507285 2.583996 5.982534 6.027945 43 H 7.275874 2.555011 4.507107 5.755971 5.383192 44 H 4.111727 2.295066 6.112470 3.357627 2.080643 45 H 3.526769 3.830499 6.738973 2.718772 2.043214 46 H 4.207059 4.674921 5.559643 2.566786 5.119153 47 H 3.479388 4.404850 6.604570 3.910221 5.938444 48 H 4.615493 3.536423 4.889421 3.290635 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436830 6.405712 0.000000 9 N 9.177478 11.272488 7.630926 0.000000 10 C 1.319218 1.359549 5.720206 9.960111 0.000000 11 C 2.202878 1.318052 5.640474 11.335023 2.086254 12 C 2.428617 3.600622 3.343684 10.006094 3.468298 13 C 3.282239 4.354648 2.974714 10.029502 4.250829 14 C 4.603911 5.853078 2.480028 10.054713 5.700596 15 C 5.696964 6.841720 3.169454 10.357579 6.707053 16 C 4.717209 6.410198 1.300509 8.887024 5.976552 17 C 6.056518 8.053265 2.307886 7.753945 7.374198 18 C 5.254230 7.365546 1.381110 6.861773 6.557979 19 C 8.247719 10.398037 6.490366 1.157463 9.113846 20 C 5.635998 7.865979 2.466337 5.387514 6.860061 21 C 6.546170 8.797805 3.730683 4.830941 7.734433 22 C 7.268101 9.521972 4.876204 3.507835 8.350122 23 C 7.187037 9.399112 5.083942 2.596179 8.171477 24 C 6.365405 8.529407 4.251002 3.510837 7.343865 25 C 5.534612 7.720436 2.869711 4.834514 6.643805 26 C 3.992309 4.266897 4.441664 11.393036 4.587089 27 C 4.337152 4.297059 5.230358 11.618143 4.655449 28 C 5.409004 4.840134 6.579275 12.950013 5.483264 29 C 6.104359 5.325976 7.232531 14.005827 6.175502 30 C 5.864741 5.297522 6.688169 13.827666 6.123237 31 C 4.876343 4.788328 5.350250 12.582658 5.378704 32 H 2.098565 2.150842 6.344206 9.674641 1.080385 33 H 3.230979 2.148501 6.123964 12.272633 3.147721 34 H 3.130891 4.877392 2.023059 8.197000 4.237161 35 H 5.105590 6.117026 3.321581 10.946900 6.145492 36 H 6.932590 8.954710 3.349821 7.703172 8.239647 37 H 6.911667 9.119077 4.066201 5.637298 8.128160 38 H 8.099682 10.338040 5.836169 3.483492 9.153908 39 H 6.624490 8.674284 4.894677 3.489131 7.477900 40 H 5.119029 7.192655 2.519457 5.651796 6.197701 41 H 4.123080 4.345939 5.001587 10.847174 4.440239 42 H 7.042406 6.034605 8.308233 15.017960 6.986517 43 H 6.661945 5.989367 7.432220 14.714610 6.902750 44 H 3.259394 3.979991 4.039783 10.911146 4.128402 45 H 2.504565 4.191965 2.723097 9.139611 3.742411 46 H 5.560759 6.838823 2.974275 9.622566 6.552441 47 H 6.609012 7.846262 3.468887 10.533214 7.683287 48 H 6.028153 6.827843 4.174214 11.317454 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758569 2.549908 1.560318 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956590 2.519847 1.506411 2.483349 17 C 7.213114 4.763308 4.814471 3.913881 4.678579 18 C 6.663065 4.352665 4.273818 3.671170 4.347916 19 C 10.375054 8.932765 8.948898 8.928044 9.261649 20 C 7.379235 5.329551 5.293732 4.938768 5.480225 21 C 8.365609 6.359021 6.528083 6.144452 6.770236 22 C 9.247351 7.439747 7.599394 7.344418 7.884463 23 C 9.247101 7.634403 7.638523 7.541368 7.924479 24 C 8.364116 6.803422 6.618818 6.603726 6.863836 25 C 7.384416 5.606223 5.361142 5.240569 5.552981 26 C 3.205702 2.504700 1.524033 2.531524 3.010245 27 C 3.563774 3.561936 2.535709 3.626290 3.682865 28 C 4.200007 4.691984 3.806509 4.772756 4.695397 29 C 4.524839 5.047553 4.346576 5.123206 5.149163 30 C 4.242791 4.364588 3.842772 4.415540 4.690383 31 C 3.589837 3.090096 2.554055 3.111795 3.649897 32 H 3.129051 4.453273 5.177144 6.603830 7.549705 33 H 1.081621 2.862440 3.524235 4.819369 5.837325 34 H 4.268243 2.617544 1.931586 2.542244 3.114022 35 H 4.899233 2.769262 2.166084 1.093398 2.161026 36 H 8.139316 5.721703 5.872903 4.949942 5.678931 37 H 8.602092 6.501559 6.806653 6.302923 7.046977 38 H 10.085910 8.298514 8.558909 8.276392 8.866772 39 H 8.617510 7.270682 6.970686 7.085671 7.207264 40 H 6.831027 5.126540 4.649516 4.615090 4.773634 41 H 3.850625 3.808926 2.735909 3.877730 3.826519 42 H 5.347981 6.092032 5.429414 6.175790 6.119884 43 H 4.909747 5.041610 4.687472 5.084966 5.407195 44 H 2.750822 1.091679 2.187204 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760033 4.183187 46 H 5.977168 4.191800 2.764451 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787800 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237667 5.764881 10.338655 6.787229 27 C 4.890996 7.260242 6.598827 10.626968 7.436417 28 C 6.141499 8.544422 7.948744 11.976807 8.818225 29 C 6.575617 8.973485 8.566963 12.993202 9.585394 30 C 5.852704 8.172979 7.947435 12.766199 9.097030 31 C 4.503402 6.807085 6.584409 11.502316 7.754231 32 H 6.765169 7.987402 7.079938 8.921762 7.171915 33 H 5.695444 7.607651 7.195568 11.282199 8.062650 34 H 2.528595 4.285030 3.268251 7.144377 3.860615 35 H 2.120205 4.255056 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354898 9.899634 7.007736 42 H 7.641418 10.040512 9.645604 14.019818 10.659513 43 H 6.483962 8.708273 8.626724 13.635184 9.850062 44 H 3.354164 5.081525 4.947944 9.821596 6.066607 45 H 2.562936 3.917207 3.497396 8.054364 4.422375 46 H 2.755916 4.794821 4.180323 8.563300 5.076335 47 H 2.696834 4.495070 4.398512 9.429357 5.584012 48 H 3.437352 5.711759 5.402547 10.237539 6.526020 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095299 9.064667 7.974352 6.757404 27 C 8.753689 9.675558 9.449546 8.246411 7.150942 28 C 10.135473 11.061962 10.819600 9.598913 8.523082 29 C 10.860853 11.886312 11.773407 10.611641 9.455966 30 C 10.304104 11.426249 11.474098 10.408339 9.168037 31 C 8.939531 10.082260 10.184397 9.166575 7.897621 32 H 7.961474 8.409829 8.122371 7.342267 6.833043 33 H 9.074349 10.042604 10.102589 9.204887 8.143759 34 H 5.179017 6.061208 5.892633 4.777456 3.602357 35 H 6.795758 8.068049 8.396394 7.547401 6.171041 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153975 8.794086 7.535912 6.541452 42 H 11.940592 12.956669 12.818198 11.637410 10.501599 43 H 11.006189 12.180327 12.314507 11.298488 10.026349 44 H 7.009805 8.170420 8.493598 7.737346 6.503344 45 H 5.354452 6.448469 6.740285 6.029082 4.845197 46 H 6.433715 7.419205 7.289185 6.132006 4.900371 47 H 6.785126 7.937606 8.078432 7.110123 5.798167 48 H 7.830427 8.931633 8.923142 7.811604 6.529214 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489719 6.288514 7.070874 7.125296 33 H 3.023684 3.474732 3.842838 3.850830 3.438842 34 H 3.200933 3.614590 5.000958 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288557 8.333954 9.611408 10.006649 9.159539 37 H 8.325738 9.173669 10.536558 11.145115 10.464831 38 H 10.067707 10.692651 12.078848 12.871384 12.364741 39 H 8.216015 8.306843 9.612544 10.720273 10.656638 40 H 5.950261 6.228683 7.581893 8.567273 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350505 3.703020 4.814129 5.530160 5.300867 47 H 4.011209 4.738132 5.668117 6.001977 5.446020 48 H 2.670071 3.182463 3.949123 4.294572 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862884 4.853648 0.000000 35 H 2.791645 7.124065 4.752216 3.541858 0.000000 36 H 7.798268 8.806777 8.537926 5.323976 5.198300 37 H 9.082754 8.425492 9.242995 5.706003 6.799970 38 H 11.007770 9.174147 10.884083 7.083640 8.937509 39 H 9.486304 7.381412 9.486332 5.055308 8.092461 40 H 7.157371 6.448755 7.553611 2.814702 5.629188 41 H 3.371398 5.128031 4.042780 3.179068 4.515194 42 H 3.388392 7.834741 4.611965 6.934997 6.025915 43 H 2.133653 7.924415 3.976081 6.558098 4.528853 44 H 2.785124 5.162858 2.717444 3.615223 2.595564 45 H 4.093637 4.587898 3.808333 2.507211 3.089914 46 H 4.294059 7.284422 6.152561 2.665241 3.062199 47 H 4.448209 8.523815 6.767994 3.942089 2.518463 48 H 3.120806 7.771664 5.644179 3.757206 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879629 10.194095 7.491489 5.571816 42 H 11.069000 12.228257 13.945839 11.707584 9.593800 43 H 9.642451 11.080586 13.085185 11.601539 9.275522 44 H 5.970044 7.005045 8.972214 8.267509 6.075633 45 H 4.825227 5.458146 7.269066 6.604364 4.537467 46 H 5.807189 6.869180 8.447682 6.360224 4.012917 47 H 5.387693 6.975029 8.873098 7.526445 5.129201 48 H 6.709985 8.108905 9.924242 8.078599 5.685035 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488310 0.000000 45 H 4.550863 7.162899 6.057596 1.779488 0.000000 46 H 3.532097 6.495028 6.137272 4.755936 4.368284 47 H 4.903767 6.924686 6.030562 4.929583 4.843700 48 H 3.521079 5.198989 4.637155 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241221975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000013 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1448 175. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000004358 -0.000002119 2 9 -0.000001191 -0.000001892 -0.000000554 3 9 0.000001963 0.000004349 0.000001530 4 8 0.000000753 0.000001288 0.000000390 5 7 -0.000002874 0.000001092 0.000001457 6 7 -0.000003088 0.000002057 0.000001878 7 7 -0.000004053 0.000003242 0.000002836 8 7 0.000000792 -0.000001294 -0.000000864 9 7 0.000001254 0.000001639 0.000000413 10 6 -0.000003780 0.000003260 0.000002737 11 6 -0.000003594 0.000001796 0.000001971 12 6 -0.000002018 -0.000000346 0.000000441 13 6 -0.000000029 -0.000000014 0.000000010 14 6 0.000000919 -0.000001565 -0.000001061 15 6 0.000002905 -0.000001215 -0.000001481 16 6 0.000000682 -0.000002246 -0.000001254 17 6 0.000000034 -0.000003960 -0.000001938 18 6 0.000000458 -0.000002250 -0.000001269 19 6 0.000001110 0.000000968 0.000000138 20 6 0.000000605 -0.000001439 -0.000000878 21 6 -0.000000140 -0.000002235 -0.000001040 22 6 0.000000034 -0.000001456 -0.000000710 23 6 0.000000927 0.000000174 -0.000000222 24 6 0.000001698 0.000000971 -0.000000013 25 6 0.000001498 0.000000182 -0.000000375 26 6 0.000000210 0.000000634 0.000000250 27 6 0.000001028 0.000002246 0.000000781 28 6 0.000001154 0.000002829 0.000001009 29 6 0.000000560 0.000001826 0.000000743 30 6 -0.000000237 0.000000229 0.000000189 31 6 -0.000000410 -0.000000318 -0.000000051 32 1 -0.000004109 0.000004261 0.000003325 33 1 -0.000003558 0.000001343 0.000001717 34 1 0.000000679 0.000000869 0.000000224 35 1 0.000000322 -0.000002502 -0.000001322 36 1 -0.000000251 -0.000004918 -0.000002329 37 1 -0.000000885 -0.000003465 -0.000001421 38 1 -0.000000560 -0.000002063 -0.000000843 39 1 0.000002382 0.000002220 0.000000356 40 1 0.000002091 0.000000791 -0.000000244 41 1 0.000001512 0.000003040 0.000001026 42 1 0.000000701 0.000002332 0.000000926 43 1 -0.000000756 -0.000000588 -0.000000058 44 1 -0.000002649 -0.000001299 0.000000178 45 1 -0.000002213 -0.000000874 0.000000227 46 1 0.000003480 -0.000000218 -0.000001160 47 1 0.000003536 -0.000002320 -0.000002200 48 1 0.000003139 -0.000000803 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000023 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 96 DE= -2.73D-12 DEPred=-2.79D-11 R= 9.76D-02 Trust test= 9.76D-02 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00290 0.00300 0.00405 0.00695 Eigenvalues --- 0.01010 0.01074 0.01295 0.01479 0.01646 Eigenvalues --- 0.01655 0.01825 0.01930 0.02099 0.02105 Eigenvalues --- 0.02153 0.02162 0.02192 0.02200 0.02204 Eigenvalues --- 0.02209 0.02222 0.02228 0.02230 0.02237 Eigenvalues --- 0.02262 0.02266 0.02287 0.02297 0.02467 Eigenvalues --- 0.02490 0.02786 0.02887 0.03597 0.04602 Eigenvalues --- 0.04969 0.05101 0.05350 0.05543 0.05573 Eigenvalues --- 0.05684 0.05986 0.06510 0.07053 0.07389 Eigenvalues --- 0.08077 0.08206 0.08660 0.09506 0.12741 Eigenvalues --- 0.15251 0.15399 0.15884 0.15971 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16028 0.16054 0.16154 0.16848 0.17659 Eigenvalues --- 0.18903 0.19858 0.21952 0.22018 0.22194 Eigenvalues --- 0.22732 0.23002 0.23424 0.23737 0.24231 Eigenvalues --- 0.24630 0.24841 0.24950 0.24972 0.25000 Eigenvalues --- 0.25265 0.25914 0.26212 0.27472 0.28286 Eigenvalues --- 0.29091 0.29597 0.30250 0.31343 0.32706 Eigenvalues --- 0.33315 0.33643 0.34206 0.34570 0.34623 Eigenvalues --- 0.34734 0.34785 0.35038 0.35396 0.35491 Eigenvalues --- 0.35536 0.35548 0.35589 0.35604 0.35761 Eigenvalues --- 0.35910 0.35965 0.36265 0.36639 0.37470 Eigenvalues --- 0.39128 0.39710 0.40500 0.42530 0.43057 Eigenvalues --- 0.43272 0.44284 0.45819 0.46000 0.46681 Eigenvalues --- 0.46968 0.47267 0.47645 0.47804 0.48031 Eigenvalues --- 0.48728 0.49288 0.50484 0.50948 0.52763 Eigenvalues --- 0.53599 0.53928 0.54702 0.57773 0.59994 Eigenvalues --- 0.65043 0.68943 1.30250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.28311698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77833 0.22167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 -0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 -0.00000 0.00000 1.92846 A29 1.88724 0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 -0.00000 0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 -0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 -0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.158210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964117 7.929929 6.648878 2 9 0 -2.037572 10.789934 2.893222 3 9 0 2.327138 9.578274 -0.075644 4 8 0 1.106921 8.410601 4.411573 5 7 0 1.141258 11.148674 5.065995 6 7 0 2.166198 10.869318 5.895510 7 7 0 2.746630 12.497974 4.439404 8 7 0 -0.478319 7.356340 6.487917 9 7 0 3.707271 4.247037 12.059641 10 6 0 3.101866 11.703102 5.483607 11 6 0 1.508016 12.114909 4.202002 12 6 0 -0.087014 10.386188 5.128829 13 6 0 -0.047949 9.169279 4.169091 14 6 0 -1.327991 8.296895 4.356262 15 6 0 -1.292876 7.067520 3.438569 16 6 0 -1.457410 7.851000 5.789336 17 6 0 -2.195851 7.247654 8.025646 18 6 0 -0.874417 7.014069 7.765971 19 6 0 2.936632 4.718692 11.336192 20 6 0 0.109129 6.433436 8.698340 21 6 0 -0.140610 6.390732 10.075611 22 6 0 0.781071 5.827106 10.943559 23 6 0 1.976457 5.303318 10.438314 24 6 0 2.241964 5.350215 9.066006 25 6 0 1.311254 5.912892 8.205220 26 6 0 0.046133 9.669476 2.732557 27 6 0 1.161512 9.374756 1.949901 28 6 0 1.245196 9.874592 0.659131 29 6 0 0.256638 10.669354 0.100956 30 6 0 -0.860706 10.970360 0.873271 31 6 0 -0.943756 10.468656 2.161021 32 1 0 4.072716 11.744260 5.955825 33 1 0 0.845895 12.498908 3.437775 34 1 0 1.017191 8.018948 5.297470 35 1 0 -2.197837 8.911694 4.109465 36 1 0 -2.752762 7.038215 8.926565 37 1 0 -1.053529 6.817899 10.477054 38 1 0 0.588001 5.797005 12.009901 39 1 0 3.171676 4.944653 8.683177 40 1 0 1.506368 5.947830 7.139669 41 1 0 1.959983 8.766589 2.354911 42 1 0 0.366802 11.039880 -0.911005 43 1 0 -1.666941 11.587380 0.494306 44 1 0 -0.928741 11.038042 4.887279 45 1 0 -0.183395 10.043594 6.160899 46 1 0 -0.398662 6.477200 3.647654 47 1 0 -2.175081 6.444806 3.602906 48 1 0 -1.273739 7.373822 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810724 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451600 3.867118 5.505354 2.815402 0.000000 6 N 5.960512 5.166402 6.111250 3.060951 1.347826 7 N 7.639466 5.310053 5.393170 4.404093 2.188708 8 N 2.556190 5.209863 7.475822 2.817030 4.361960 9 N 9.345987 12.642625 13.326365 9.087906 10.155200 10 C 7.238152 5.827332 6.001697 3.996201 2.079849 11 C 6.595547 4.004954 5.040212 3.731849 1.347073 12 C 4.076945 2.994265 5.793737 2.417205 1.447061 13 C 4.023601 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720603 3.835146 5.635431 2.917127 5.022882 16 C 1.736436 4.166701 7.190568 2.964317 4.260393 17 C 1.717912 6.238155 9.566615 5.032124 5.925689 18 C 2.540383 6.273259 8.849635 4.138597 5.333646 19 C 8.191569 11.527638 12.418415 8.057815 9.158788 20 C 3.985553 7.568804 9.580833 4.825054 6.040918 21 C 4.699343 8.633549 10.922371 6.141460 7.026909 22 C 6.073927 9.868249 11.742420 7.031890 7.936912 23 C 6.757824 10.155974 11.355244 6.836148 7.982954 24 C 6.292910 9.274063 10.072413 5.684895 7.129780 25 C 4.976891 7.950943 9.112615 4.546654 6.107131 26 C 5.236907 2.371300 3.619019 2.351410 2.971912 27 C 6.417844 3.623081 2.345834 2.644315 3.585699 28 C 7.574768 4.074994 1.341005 4.030286 4.588523 29 C 7.794421 3.615893 2.347043 4.940280 5.065957 30 C 6.857564 2.344731 3.605647 4.789937 4.649580 31 C 5.537857 1.354906 4.061305 3.675030 3.639861 32 H 8.034081 6.901151 6.642075 4.721645 3.120891 33 H 6.760395 3.395807 4.802946 4.210780 2.135760 34 H 4.205359 4.773924 5.746113 0.972757 3.140726 35 H 2.828368 2.243372 6.199586 3.356156 4.131414 36 H 2.455134 7.140597 10.644109 6.096372 6.852975 37 H 4.420621 8.617419 11.419633 6.632820 7.269956 38 H 6.775506 10.720859 12.782136 8.052003 8.784321 39 H 7.120267 9.737924 9.944880 5.875595 7.463007 40 H 4.914756 7.351040 8.118777 3.696933 5.610901 41 H 6.586723 4.512665 2.588674 2.254840 3.700624 42 H 8.827154 4.507285 2.583996 5.982534 6.027947 43 H 7.275876 2.555011 4.507107 5.755971 5.383194 44 H 4.111734 2.295066 6.112469 3.357627 2.080643 45 H 3.526772 3.830498 6.738974 2.718772 2.043214 46 H 4.207057 4.674919 5.559640 2.566786 5.119152 47 H 3.479384 4.404850 6.604569 3.910221 5.938444 48 H 4.615491 3.536420 4.889421 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436826 6.405708 0.000000 9 N 9.177473 11.272479 7.630926 0.000000 10 C 1.319218 1.359549 5.720201 9.960102 0.000000 11 C 2.202878 1.318052 5.640471 11.335017 2.086254 12 C 2.428616 3.600622 3.343684 10.006094 3.468298 13 C 3.282240 4.354647 2.974713 10.029502 4.250829 14 C 4.603911 5.853077 2.480028 10.054713 5.700595 15 C 5.696966 6.841718 3.169455 10.357581 6.707053 16 C 4.717207 6.410197 1.300509 8.887024 5.976550 17 C 6.056517 8.053266 2.307886 7.753946 7.374197 18 C 5.254227 7.365544 1.381110 6.861773 6.557975 19 C 8.247714 10.398029 6.490366 1.157463 9.113837 20 C 5.635994 7.865975 2.466337 5.387514 6.860055 21 C 6.546170 8.797805 3.730683 4.830941 7.734431 22 C 7.268100 9.521971 4.876204 3.507835 8.350119 23 C 7.187032 9.399104 5.083942 2.596179 8.171469 24 C 6.365397 8.529395 4.251002 3.510837 7.343853 25 C 5.534604 7.720425 2.869711 4.834514 6.643794 26 C 3.992313 4.266897 4.441663 11.393035 4.587092 27 C 4.337157 4.297058 5.230357 11.618142 4.655453 28 C 5.409010 4.840134 6.579274 12.950012 5.483269 29 C 6.104364 5.325978 7.232531 14.005826 6.175508 30 C 5.864746 5.297526 6.688169 13.827666 6.123242 31 C 4.876346 4.788330 5.350250 12.582658 5.378708 32 H 2.098565 2.150842 6.344201 9.674630 1.080385 33 H 3.230979 2.148501 6.123962 12.272629 3.147721 34 H 3.130890 4.877387 2.023058 8.197000 4.237158 35 H 5.105589 6.117026 3.321581 10.946900 6.145492 36 H 6.932590 8.954713 3.349821 7.703172 8.239648 37 H 6.911669 9.119082 4.066202 5.637298 8.128162 38 H 8.099682 10.338041 5.836170 3.483493 9.153907 39 H 6.624479 8.674268 4.894677 3.489131 7.477884 40 H 5.119018 7.192639 2.519457 5.651796 6.197686 41 H 4.123085 4.345935 5.001586 10.847173 4.440241 42 H 7.042411 6.034608 8.308233 15.017959 6.986523 43 H 6.661949 5.989372 7.432220 14.714610 6.902755 44 H 3.259393 3.979992 4.039784 10.911147 4.128402 45 H 2.504563 4.191965 2.723097 9.139612 3.742410 46 H 5.560761 6.838819 2.974277 9.622569 6.552440 47 H 6.609012 7.846261 3.468888 10.533215 7.683286 48 H 6.028156 6.827842 4.174215 11.317457 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956591 2.519847 1.506411 2.483349 17 C 7.213117 4.763312 4.814472 3.913881 4.678578 18 C 6.663065 4.352667 4.273818 3.671170 4.347916 19 C 10.375049 8.932766 8.948898 8.928044 9.261651 20 C 7.379233 5.329553 5.293732 4.938769 5.480226 21 C 8.365611 6.359025 6.528085 6.144452 6.770236 22 C 9.247351 7.439751 7.599395 7.344419 7.884463 23 C 9.247097 7.634404 7.638523 7.541369 7.924480 24 C 8.364108 6.803420 6.618816 6.603726 6.863839 25 C 7.384408 5.606221 5.361140 5.240569 5.552983 26 C 3.205700 2.504700 1.524033 2.531523 3.010245 27 C 3.563771 3.561936 2.535709 3.626290 3.682865 28 C 4.200004 4.691984 3.806509 4.772756 4.695396 29 C 4.524838 5.047553 4.346576 5.123206 5.149161 30 C 4.242793 4.364588 3.842772 4.415540 4.690382 31 C 3.589839 3.090096 2.554055 3.111794 3.649896 32 H 3.129051 4.453272 5.177145 6.603829 7.549706 33 H 1.081621 2.862441 3.524232 4.819368 5.837321 34 H 4.268238 2.617543 1.931585 2.542244 3.114023 35 H 4.899234 2.769261 2.166084 1.093398 2.161027 36 H 8.139321 5.721707 5.872904 4.949941 5.678929 37 H 8.602098 6.501565 6.806656 6.302924 7.046976 38 H 10.085913 8.298518 8.558912 8.276393 8.866772 39 H 8.617498 7.270678 6.970683 7.085670 7.207267 40 H 6.831014 5.126536 4.649513 4.615090 4.773637 41 H 3.850619 3.808926 2.735909 3.877730 3.826518 42 H 5.347981 6.092032 5.429414 6.175790 6.119883 43 H 4.909750 5.041610 4.687472 5.084966 5.407194 44 H 2.750824 1.091679 2.187205 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183187 46 H 5.977164 4.191800 2.764450 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764881 10.338654 6.787229 27 C 4.890996 7.260243 6.598827 10.626968 7.436417 28 C 6.141499 8.544422 7.948744 11.976806 8.818225 29 C 6.575617 8.973486 8.566963 12.993201 9.585394 30 C 5.852704 8.172981 7.947436 12.766199 9.097030 31 C 4.503402 6.807086 6.584409 11.502316 7.754232 32 H 6.765167 7.987400 7.079934 8.921751 7.171908 33 H 5.695445 7.607657 7.195569 11.282195 8.062649 34 H 2.528594 4.285030 3.268251 7.144376 3.860614 35 H 2.120205 4.255056 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354898 9.899633 7.007736 42 H 7.641418 10.040512 9.645604 14.019817 10.659513 43 H 6.483963 8.708274 8.626725 13.635184 9.850062 44 H 3.354166 5.081531 4.947947 9.821597 6.066610 45 H 2.562936 3.917211 3.497398 8.054366 4.422377 46 H 2.755917 4.794820 4.180324 8.563303 5.076337 47 H 2.696834 4.495067 4.398511 9.429358 5.584012 48 H 3.437351 5.711757 5.402547 10.237541 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095300 9.064666 7.974350 6.757403 27 C 8.753690 9.675559 9.449545 8.246409 7.150940 28 C 10.135474 11.061963 10.819599 9.598910 8.523080 29 C 10.860855 11.886313 11.773407 10.611639 9.455964 30 C 10.304106 11.426250 11.474097 10.408338 9.168035 31 C 8.939533 10.082261 10.184397 9.166574 7.897620 32 H 7.961471 8.409823 8.122361 7.342253 6.833030 33 H 9.074352 10.042606 10.102586 9.204879 8.143752 34 H 5.179018 6.061209 5.892633 4.777454 3.602354 35 H 6.795758 8.068049 8.396394 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346640 9.153976 8.794085 7.535909 6.541449 42 H 11.940593 12.956670 12.818197 11.637408 10.501597 43 H 11.006191 12.180328 12.314507 11.298487 10.026348 44 H 7.009810 8.170425 8.493599 7.737345 6.503343 45 H 5.354456 6.448473 6.740286 6.029081 4.845196 46 H 6.433716 7.419206 7.289188 6.132010 4.900374 47 H 6.785124 7.937606 8.078433 7.110126 5.798169 48 H 7.830428 8.931634 8.923144 7.811607 6.529216 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489725 6.288521 7.070882 7.125302 33 H 3.023679 3.474723 3.842829 3.850825 3.438841 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061893 36 H 7.288558 8.333955 9.611408 10.006650 9.159540 37 H 8.325741 9.173672 10.536561 11.145118 10.464834 38 H 10.067709 10.692653 12.078850 12.871386 12.364744 39 H 8.216011 8.306839 9.612541 10.720269 10.656636 40 H 5.950258 6.228679 7.581889 8.567269 8.372371 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015155 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350503 3.703018 4.814126 5.530158 5.300865 47 H 4.011209 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182463 3.949123 4.294571 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862881 4.853642 0.000000 35 H 2.791645 7.124065 4.752217 3.541857 0.000000 36 H 7.798270 8.806776 8.537933 5.323975 5.198300 37 H 9.082757 8.425492 9.243003 5.706005 6.799971 38 H 11.007772 9.174144 10.884088 7.083641 8.937509 39 H 9.486301 7.381394 9.486320 5.055305 8.092461 40 H 7.157368 6.448739 7.553599 2.814698 5.629188 41 H 3.371398 5.128035 4.042770 3.179069 4.515194 42 H 3.388392 7.834749 4.611960 6.934997 6.025916 43 H 2.133653 7.924421 3.976082 6.558098 4.528854 44 H 2.785123 5.162858 2.717447 3.615223 2.595564 45 H 4.093636 4.587897 3.808334 2.507211 3.089912 46 H 4.294057 7.284421 6.152555 2.665243 3.062199 47 H 4.448209 8.523814 6.767992 3.942090 2.518464 48 H 3.120804 7.771667 5.644175 3.757208 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879631 10.194097 7.491485 5.571812 42 H 11.069001 12.228260 13.945841 11.707580 9.593796 43 H 9.642453 11.080590 13.085187 11.601536 9.275519 44 H 5.970050 7.005053 8.972220 8.267506 6.075630 45 H 4.825231 5.458153 7.269071 6.604361 4.537463 46 H 5.807188 6.869180 8.447683 6.360228 4.012922 47 H 5.387690 6.975026 8.873097 7.526449 5.129205 48 H 6.709983 8.108904 9.924242 8.078602 5.685038 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532095 6.495025 6.137269 4.755937 4.368285 47 H 4.903767 6.924685 6.030561 4.929584 4.843699 48 H 3.521080 5.198988 4.637153 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241506861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 -0.000004333 -0.000002104 2 9 -0.000001208 -0.000001890 -0.000000562 3 9 0.000001980 0.000004354 0.000001523 4 8 0.000000747 0.000001281 0.000000403 5 7 -0.000002804 0.000001012 0.000001551 6 7 -0.000003109 0.000002007 0.000001689 7 7 -0.000003955 0.000003323 0.000002902 8 7 0.000000767 -0.000001338 -0.000000877 9 7 0.000001240 0.000001637 0.000000404 10 6 -0.000003807 0.000003266 0.000002766 11 6 -0.000003721 0.000001764 0.000002026 12 6 -0.000001952 -0.000000302 0.000000440 13 6 -0.000000047 -0.000000010 0.000000015 14 6 0.000000913 -0.000001566 -0.000001081 15 6 0.000002891 -0.000001207 -0.000001463 16 6 0.000000693 -0.000002300 -0.000001242 17 6 -0.000000001 -0.000003919 -0.000001894 18 6 0.000000468 -0.000002233 -0.000001358 19 6 0.000001118 0.000000969 0.000000135 20 6 0.000000591 -0.000001440 -0.000000844 21 6 -0.000000140 -0.000002210 -0.000001001 22 6 0.000000048 -0.000001435 -0.000000704 23 6 0.000000921 0.000000168 -0.000000206 24 6 0.000001688 0.000000937 -0.000000022 25 6 0.000001534 0.000000146 -0.000000406 26 6 0.000000218 0.000000650 0.000000240 27 6 0.000001029 0.000002243 0.000000792 28 6 0.000001147 0.000002822 0.000001014 29 6 0.000000555 0.000001834 0.000000733 30 6 -0.000000243 0.000000227 0.000000195 31 6 -0.000000391 -0.000000325 -0.000000063 32 1 -0.000004106 0.000004260 0.000003313 33 1 -0.000003582 0.000001385 0.000001690 34 1 0.000000694 0.000000865 0.000000206 35 1 0.000000320 -0.000002517 -0.000001324 36 1 -0.000000244 -0.000004905 -0.000002318 37 1 -0.000000868 -0.000003438 -0.000001422 38 1 -0.000000550 -0.000002039 -0.000000841 39 1 0.000002370 0.000002196 0.000000352 40 1 0.000002078 0.000000775 -0.000000247 41 1 0.000001512 0.000003043 0.000001029 42 1 0.000000704 0.000002334 0.000000923 43 1 -0.000000762 -0.000000588 -0.000000057 44 1 -0.000002653 -0.000001310 0.000000174 45 1 -0.000002228 -0.000000862 0.000000230 46 1 0.000003485 -0.000000219 -0.000001156 47 1 0.000003545 -0.000002309 -0.000002202 48 1 0.000003141 -0.000000805 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004905 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000046 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 97 DE= -5.46D-12 DEPred=-2.16D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00287 0.00376 0.00460 0.00695 Eigenvalues --- 0.01005 0.01020 0.01296 0.01488 0.01647 Eigenvalues --- 0.01667 0.01825 0.01930 0.02100 0.02107 Eigenvalues --- 0.02153 0.02162 0.02192 0.02200 0.02202 Eigenvalues --- 0.02209 0.02222 0.02229 0.02230 0.02237 Eigenvalues --- 0.02263 0.02267 0.02289 0.02294 0.02469 Eigenvalues --- 0.02487 0.02796 0.02884 0.03586 0.04615 Eigenvalues --- 0.04966 0.05140 0.05364 0.05528 0.05577 Eigenvalues --- 0.05686 0.05980 0.06505 0.07046 0.07087 Eigenvalues --- 0.08007 0.08216 0.08662 0.09495 0.12719 Eigenvalues --- 0.15029 0.15372 0.15883 0.15969 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16026 0.16053 0.16140 0.16829 0.17519 Eigenvalues --- 0.18949 0.19677 0.21902 0.22027 0.22188 Eigenvalues --- 0.22738 0.22984 0.23442 0.23743 0.24164 Eigenvalues --- 0.24624 0.24835 0.24957 0.24962 0.25006 Eigenvalues --- 0.25271 0.25889 0.26075 0.27369 0.28326 Eigenvalues --- 0.29089 0.29591 0.30244 0.31318 0.32558 Eigenvalues --- 0.33259 0.33575 0.34139 0.34564 0.34613 Eigenvalues --- 0.34703 0.34794 0.35032 0.35388 0.35490 Eigenvalues --- 0.35533 0.35547 0.35578 0.35602 0.35759 Eigenvalues --- 0.35914 0.35964 0.36251 0.36591 0.37311 Eigenvalues --- 0.39124 0.39590 0.40505 0.42532 0.43068 Eigenvalues --- 0.43224 0.44200 0.45820 0.45974 0.46662 Eigenvalues --- 0.46960 0.47239 0.47650 0.47786 0.48005 Eigenvalues --- 0.48648 0.49164 0.50573 0.50915 0.52447 Eigenvalues --- 0.53608 0.53998 0.54742 0.57577 0.59929 Eigenvalues --- 0.65035 0.68422 1.30217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.88270782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60073594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 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 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.203674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964109 7.929949 6.648881 2 9 0 -2.037572 10.789926 2.893222 3 9 0 2.327146 9.578288 -0.075641 4 8 0 1.106926 8.410599 4.411571 5 7 0 1.141252 11.148676 5.065993 6 7 0 2.166203 10.869315 5.895491 7 7 0 2.746602 12.498003 4.439406 8 7 0 -0.478318 7.356329 6.487913 9 7 0 3.707260 4.247019 12.059641 10 6 0 3.101859 11.703116 5.483591 11 6 0 1.507990 12.114930 4.202013 12 6 0 -0.087015 10.386181 5.128830 13 6 0 -0.047946 9.169274 4.169090 14 6 0 -1.327985 8.296886 4.356258 15 6 0 -1.292862 7.067508 3.438568 16 6 0 -1.457406 7.850996 5.789333 17 6 0 -2.195845 7.247675 8.025651 18 6 0 -0.874415 7.014072 7.765971 19 6 0 2.936623 4.718678 11.336193 20 6 0 0.109128 6.433434 8.698340 21 6 0 -0.140599 6.390755 10.075614 22 6 0 0.781079 5.827125 10.943563 23 6 0 1.976450 5.303308 10.438315 24 6 0 2.241947 5.350180 9.066004 25 6 0 1.311240 5.912862 8.205218 26 6 0 0.046137 9.669475 2.732558 27 6 0 1.161518 9.374762 1.949902 28 6 0 1.245202 9.874600 0.659133 29 6 0 0.256641 10.669360 0.100958 30 6 0 -0.860705 10.970360 0.873273 31 6 0 -0.943754 10.468653 2.161021 32 1 0 4.072714 11.744275 5.955798 33 1 0 0.845855 12.498935 3.437800 34 1 0 1.017197 8.018942 5.297466 35 1 0 -2.197833 8.911681 4.109456 36 1 0 -2.752753 7.038249 8.926574 37 1 0 -1.053507 6.817946 10.477058 38 1 0 0.588018 5.797043 12.009907 39 1 0 3.171648 4.944595 8.683172 40 1 0 1.506345 5.947781 7.139664 41 1 0 1.959990 8.766596 2.354911 42 1 0 0.366805 11.039888 -0.911001 43 1 0 -1.666941 11.587378 0.494309 44 1 0 -0.928746 11.038030 4.887284 45 1 0 -0.183390 10.043585 6.160901 46 1 0 -0.398649 6.477190 3.647662 47 1 0 -2.175068 6.444794 3.602900 48 1 0 -1.273716 7.373808 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810709 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670108 4.225452 4.794529 0.000000 5 N 5.451580 3.867112 5.505348 2.815407 0.000000 6 N 5.960501 5.166396 6.111225 3.060944 1.347826 7 N 7.639445 5.310041 5.393174 4.404110 2.188708 8 N 2.556190 5.209863 7.475826 2.817034 4.361968 9 N 9.345987 12.642625 13.326374 9.087910 10.155214 10 C 7.238139 5.827321 6.001678 3.996205 2.079849 11 C 6.595521 4.004944 5.040227 3.731868 1.347073 12 C 4.076923 2.994266 5.793737 2.417205 1.447061 13 C 4.023593 2.865827 4.881198 1.402894 2.477228 14 C 2.840364 2.976447 5.885890 2.438192 3.838433 15 C 3.720616 3.835152 5.635436 2.917122 5.022882 16 C 1.736436 4.166697 7.190570 2.964318 4.260392 17 C 1.717912 6.238142 9.566615 5.032123 5.925673 18 C 2.540383 6.273252 8.849637 4.138599 5.333643 19 C 8.191568 11.527637 12.418423 8.057820 9.158801 20 C 3.985552 7.568801 9.580838 4.825057 6.040921 21 C 4.699343 8.633538 10.922368 6.141456 7.026896 22 C 6.073927 9.868240 11.742419 7.031887 7.936904 23 C 6.757824 10.155973 11.355251 6.836152 7.982965 24 C 6.292910 9.274069 10.072429 5.684908 7.129808 25 C 4.976890 7.950949 9.112631 4.546668 6.107158 26 C 5.236900 2.371300 3.619019 2.351410 2.971907 27 C 6.417841 3.623081 2.345834 2.644315 3.585694 28 C 7.574764 4.074994 1.341006 4.030286 4.588517 29 C 7.794414 3.615893 2.347044 4.940280 5.065950 30 C 6.857554 2.344731 3.605647 4.789937 4.649573 31 C 5.537846 1.354906 4.061304 3.675030 3.639855 32 H 8.034073 6.901141 6.642046 4.721646 3.120891 33 H 6.760362 3.395795 4.802985 4.210806 2.135760 34 H 4.205358 4.773924 5.746112 0.972757 3.140733 35 H 2.828366 2.243372 6.199583 3.356156 4.131416 36 H 2.455135 7.140582 10.644109 6.096370 6.852954 37 H 4.420622 8.617400 11.419622 6.632809 7.269926 38 H 6.775507 10.720846 12.782130 8.051997 8.784303 39 H 7.120267 9.737936 9.944904 5.875614 7.463050 40 H 4.914755 7.351053 8.118801 3.696958 5.610946 41 H 6.586722 4.512665 2.588674 2.254839 3.700621 42 H 8.827147 4.507285 2.583996 5.982534 6.027940 43 H 7.275864 2.555011 4.507107 5.755971 5.383187 44 H 4.111702 2.295067 6.112471 3.357627 2.080642 45 H 3.526752 3.830501 6.738972 2.718771 2.043215 46 H 4.207067 4.674927 5.559654 2.566784 5.119154 47 H 3.479407 4.404852 6.604572 3.910219 5.938444 48 H 4.615504 3.536431 4.889420 3.290627 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436838 6.405724 0.000000 9 N 9.177495 11.272514 7.630926 0.000000 10 C 1.319218 1.359549 5.720217 9.960136 0.000000 11 C 2.202878 1.318052 5.640483 11.335040 2.086254 12 C 2.428617 3.600622 3.343685 10.006096 3.468297 13 C 3.282234 4.354653 2.974715 10.029505 4.250828 14 C 4.603910 5.853081 2.480027 10.054712 5.700597 15 C 5.696959 6.841726 3.169448 10.357571 6.707052 16 C 4.717210 6.410200 1.300509 8.887024 5.976554 17 C 6.056511 8.053252 2.307887 7.753945 7.374190 18 C 5.254232 7.365548 1.381110 6.861773 6.557983 19 C 8.247735 10.398061 6.490365 1.157463 9.113870 20 C 5.636006 7.865988 2.466337 5.387514 6.860072 21 C 6.546165 8.797798 3.730682 4.830941 7.734429 22 C 7.268100 9.521971 4.876203 3.507835 8.350124 23 C 7.187051 9.399131 5.083941 2.596179 8.171498 24 C 6.365433 8.529445 4.251003 3.510836 7.343903 25 C 5.534639 7.720471 2.869712 4.834514 6.643840 26 C 3.992298 4.266897 4.441666 11.393039 4.587081 27 C 4.337136 4.297064 5.230361 11.618148 4.655439 28 C 5.408987 4.840135 6.579277 12.950019 5.483251 29 C 6.104344 5.325972 7.232533 14.005832 6.175488 30 C 5.864730 5.297515 6.688170 13.827670 6.123225 31 C 4.876334 4.788322 5.350251 12.582660 5.378694 32 H 2.098565 2.150842 6.344219 9.674673 1.080385 33 H 3.230979 2.148501 6.123971 12.272649 3.147721 34 H 3.130891 4.877407 2.023063 8.197003 4.237168 35 H 5.105592 6.117026 3.321582 10.946901 6.145493 36 H 6.932580 8.954691 3.349821 7.703171 8.239636 37 H 6.911649 9.119052 4.066200 5.637298 8.128140 38 H 8.099673 10.338028 5.836168 3.483492 9.153900 39 H 6.624530 8.674340 4.894678 3.489131 7.477953 40 H 5.119070 7.192707 2.519459 5.651796 6.197751 41 H 4.123064 4.345949 5.001590 10.847180 4.440230 42 H 7.042391 6.034600 8.308235 15.017965 6.986502 43 H 6.661935 5.989357 7.432220 14.714613 6.902738 44 H 3.259395 3.979987 4.039780 10.911145 4.128402 45 H 2.504569 4.191964 2.723098 9.139610 3.742413 46 H 5.560753 6.838834 2.974266 9.622554 6.552442 47 H 6.609009 7.846267 3.468884 10.533208 7.683287 48 H 6.028143 6.827845 4.174208 11.317445 6.888939 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331502 1.550319 0.000000 14 C 4.758572 2.549908 1.560319 0.000000 15 C 5.822721 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956586 2.519846 1.506411 2.483349 17 C 7.213097 4.763292 4.814465 3.913881 4.678586 18 C 6.663063 4.352658 4.273816 3.671169 4.347916 19 C 10.375069 8.932767 8.948900 8.928043 9.261642 20 C 7.379239 5.329548 5.293732 4.938768 5.480221 21 C 8.365598 6.359007 6.528077 6.144450 6.770235 22 C 9.247345 7.439737 7.599389 7.344417 7.884461 23 C 9.247114 7.634403 7.638524 7.541368 7.924472 24 C 8.364146 6.803433 6.618825 6.603726 6.863827 25 C 7.384444 5.606234 5.361150 5.240570 5.552972 26 C 3.205708 2.504699 1.524033 2.531524 3.010249 27 C 3.563785 3.561936 2.535709 3.626291 3.682869 28 C 4.200016 4.691983 3.806509 4.772757 4.695401 29 C 4.524842 5.047553 4.346576 5.123206 5.149168 30 C 4.242790 4.364588 3.842772 4.415540 4.690389 31 C 3.589836 3.090096 2.554055 3.111795 3.649902 32 H 3.129051 4.453272 5.177141 6.603830 7.549702 33 H 1.081621 2.862439 3.524246 4.819374 5.837337 34 H 4.268257 2.617545 1.931586 2.542244 3.114016 35 H 4.899234 2.769265 2.166085 1.093398 2.161026 36 H 8.139294 5.721684 5.872896 4.949942 5.678939 37 H 8.602064 6.501535 6.806641 6.302920 7.046979 38 H 10.085894 8.298498 8.558902 8.276390 8.866771 39 H 8.617555 7.270700 6.970698 7.085672 7.207252 40 H 6.831071 5.126562 4.649532 4.615092 4.773621 41 H 3.850640 3.808925 2.735909 3.877731 3.826520 42 H 5.347984 6.092032 5.429414 6.175791 6.119889 43 H 4.909742 5.041610 4.687472 5.084966 5.407201 44 H 2.750817 1.091679 2.187204 2.820506 4.242216 45 H 3.314888 1.091709 2.179466 2.760035 4.183187 46 H 5.977181 4.191800 2.764453 2.162653 1.091702 47 H 6.787804 4.714123 3.502572 2.171483 1.092275 48 H 5.787806 4.240591 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861526 6.237662 5.764879 10.338658 6.787230 27 C 4.890997 7.260241 6.598828 10.626973 7.436420 28 C 6.141500 8.544420 7.948745 11.976813 8.818228 29 C 6.575617 8.973481 8.566962 12.993206 9.585395 30 C 5.852702 8.172973 7.947433 12.766202 9.097029 31 C 4.503400 6.807077 6.584406 11.502317 7.754230 32 H 6.765173 7.987398 7.079946 8.921792 7.171930 33 H 5.695442 7.607630 7.195562 11.282213 8.062652 34 H 2.528596 4.285030 3.268253 7.144380 3.860618 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817167 2.738431 2.724066 4.589790 2.159492 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772193 4.022549 2.682769 4.600787 2.148847 41 H 4.930738 7.192730 6.354901 9.899640 7.007740 42 H 7.641417 10.040508 9.645604 14.019822 10.659515 43 H 6.483960 8.708264 8.626720 13.635186 9.850060 44 H 3.354155 5.081503 4.947932 9.821594 6.066600 45 H 2.562933 3.917190 3.497387 8.054363 4.422370 46 H 2.755915 4.794825 4.180319 8.563288 5.076328 47 H 2.696837 4.495083 4.398515 9.429352 5.584012 48 H 3.437352 5.711765 5.402546 10.237530 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043964 9.095295 9.064669 7.974361 6.757413 27 C 8.753685 9.675556 9.449550 8.246422 7.150953 28 C 10.135470 11.061960 10.819604 9.598924 8.523093 29 C 10.860848 11.886309 11.773411 10.611651 9.455975 30 C 10.304097 11.426244 11.474099 10.408348 9.168044 31 C 8.939524 10.082255 10.184398 9.166582 7.897629 32 H 7.961474 8.409835 8.122398 7.342311 6.833082 33 H 9.074334 10.042595 10.102599 9.204914 8.143784 34 H 5.179014 6.061206 5.892637 4.777466 3.602368 35 H 6.795758 8.068049 8.396395 7.547403 6.171043 36 H 2.926242 4.245354 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346637 9.153975 8.794092 7.535924 6.541465 42 H 11.940587 12.956666 12.818201 11.637420 10.501609 43 H 11.006181 12.180321 12.314508 11.298495 10.026356 44 H 7.009787 8.170406 8.493595 7.737353 6.503351 45 H 5.354436 6.448456 6.740283 6.029090 4.845206 46 H 6.433711 7.419198 7.289174 6.131992 4.900357 47 H 6.785132 7.937609 8.078428 7.110113 5.798157 48 H 7.830425 8.931629 8.923133 7.811593 6.529204 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559442 5.489705 6.288495 7.070856 7.125281 33 H 3.023699 3.474758 3.842864 3.850848 3.438850 34 H 3.200933 3.614590 5.000958 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018160 4.061890 36 H 7.288551 8.333952 9.611406 10.006643 9.159531 37 H 8.325727 9.173660 10.536549 11.145103 10.464818 38 H 10.067699 10.692645 12.078842 12.871377 12.364733 39 H 8.216029 8.306860 9.612562 10.720289 10.656652 40 H 5.950277 6.228702 7.581912 8.567289 8.372388 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894577 4.944692 4.015158 45 H 3.456324 4.470862 5.686728 6.108037 5.410792 46 H 3.350513 3.703030 4.814140 5.530172 5.300878 47 H 4.011211 4.738134 5.668119 6.001979 5.446022 48 H 2.670073 3.182462 3.949125 4.294577 3.925163 31 32 33 34 35 31 C 0.000000 32 H 6.418138 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862890 4.853664 0.000000 35 H 2.791643 7.124066 4.752215 3.541859 0.000000 36 H 7.798260 8.806770 8.537899 5.323975 5.198299 37 H 9.082741 8.425477 9.242964 5.705995 6.799968 38 H 11.007761 9.174144 10.884064 7.083635 8.937508 39 H 9.486316 7.381472 9.486374 5.055322 8.092464 40 H 7.157384 6.448809 7.553652 2.814723 5.629191 41 H 3.371398 5.128017 4.042808 3.179068 4.515193 42 H 3.388392 7.834721 4.611982 6.934997 6.025912 43 H 2.133653 7.924400 3.976081 6.558098 4.528851 44 H 2.785125 5.162858 2.717436 3.615223 2.595565 45 H 4.093638 4.587901 3.808329 2.507211 3.089921 46 H 4.294068 7.284419 6.152581 2.665234 3.062199 47 H 4.448211 8.523814 6.768002 3.942087 2.518461 48 H 3.120813 7.771654 5.644194 3.757197 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482345 0.000000 41 H 8.269455 8.879621 10.194091 7.491508 5.571838 42 H 11.068995 12.228245 13.945832 11.707600 9.593816 43 H 9.642441 11.080572 13.085175 11.601551 9.275535 44 H 5.970018 7.005016 8.972194 8.267524 6.075649 45 H 4.825207 5.458120 7.269048 6.604380 4.537487 46 H 5.807195 6.869178 8.447677 6.360207 4.012898 47 H 5.387710 6.975041 8.873105 7.526429 5.129183 48 H 6.709994 8.108906 9.924239 8.078585 5.685021 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941260 4.488312 0.000000 45 H 4.550861 7.162899 6.057597 1.779487 0.000000 46 H 3.532105 6.495040 6.137282 4.755936 4.368281 47 H 4.903769 6.924688 6.030564 4.929582 4.843701 48 H 3.521074 5.198994 4.637165 4.447565 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241673641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000002 0.000007 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3084 757. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 -0.000004387 -0.000002180 2 9 -0.000001194 -0.000001869 -0.000000547 3 9 0.000001945 0.000004351 0.000001525 4 8 0.000000776 0.000001321 0.000000372 5 7 -0.000003215 0.000001416 0.000001247 6 7 -0.000002806 0.000002025 0.000002269 7 7 -0.000004346 0.000002911 0.000002797 8 7 0.000000755 -0.000001156 -0.000000944 9 7 0.000001280 0.000001637 0.000000428 10 6 -0.000003668 0.000003454 0.000002686 11 6 -0.000003296 0.000001885 0.000001785 12 6 -0.000002160 -0.000000554 0.000000371 13 6 -0.000000103 0.000000000 -0.000000091 14 6 0.000000999 -0.000001506 -0.000000946 15 6 0.000002870 -0.000001207 -0.000001479 16 6 0.000000554 -0.000002240 -0.000001400 17 6 0.000000054 -0.000004017 -0.000001968 18 6 0.000000449 -0.000002345 -0.000000963 19 6 0.000000933 0.000001061 -0.000000017 20 6 0.000000668 -0.000001438 -0.000000964 21 6 -0.000000120 -0.000002280 -0.000001094 22 6 0.000000136 -0.000001541 -0.000000788 23 6 0.000001036 0.000000114 -0.000000155 24 6 0.000001647 0.000001031 0.000000123 25 6 0.000001449 0.000000224 -0.000000280 26 6 0.000000280 0.000000589 0.000000193 27 6 0.000000951 0.000002245 0.000000833 28 6 0.000001138 0.000002806 0.000001049 29 6 0.000000657 0.000001819 0.000000680 30 6 -0.000000297 0.000000242 0.000000237 31 6 -0.000000379 -0.000000369 0.000000001 32 1 -0.000004139 0.000004250 0.000003347 33 1 -0.000003485 0.000001270 0.000001811 34 1 0.000000676 0.000000862 0.000000274 35 1 0.000000359 -0.000002484 -0.000001315 36 1 -0.000000268 -0.000004940 -0.000002325 37 1 -0.000000934 -0.000003485 -0.000001412 38 1 -0.000000585 -0.000002089 -0.000000863 39 1 0.000002374 0.000002265 0.000000359 40 1 0.000002115 0.000000818 -0.000000273 41 1 0.000001498 0.000003068 0.000001007 42 1 0.000000693 0.000002333 0.000000923 43 1 -0.000000767 -0.000000578 -0.000000068 44 1 -0.000002643 -0.000001258 0.000000181 45 1 -0.000002157 -0.000000891 0.000000281 46 1 0.000003473 -0.000000209 -0.000001173 47 1 0.000003540 -0.000002336 -0.000002201 48 1 0.000003140 -0.000000816 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004940 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000113 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 98 DE= -1.00D-11 DEPred=-1.20D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00078 0.00242 0.00301 0.00395 0.00695 Eigenvalues --- 0.01008 0.01123 0.01300 0.01525 0.01645 Eigenvalues --- 0.01678 0.01824 0.01930 0.02098 0.02104 Eigenvalues --- 0.02152 0.02161 0.02191 0.02199 0.02206 Eigenvalues --- 0.02207 0.02221 0.02226 0.02230 0.02236 Eigenvalues --- 0.02261 0.02267 0.02287 0.02302 0.02478 Eigenvalues --- 0.02506 0.02786 0.02963 0.03616 0.04573 Eigenvalues --- 0.04980 0.05067 0.05378 0.05574 0.05680 Eigenvalues --- 0.05705 0.06018 0.06508 0.07025 0.07669 Eigenvalues --- 0.08206 0.08291 0.08679 0.09612 0.12845 Eigenvalues --- 0.15178 0.15441 0.15868 0.15970 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16011 Eigenvalues --- 0.16035 0.16047 0.16156 0.16847 0.17730 Eigenvalues --- 0.18903 0.20310 0.21961 0.22042 0.22258 Eigenvalues --- 0.22704 0.23003 0.23432 0.23761 0.24265 Eigenvalues --- 0.24630 0.24876 0.24966 0.24972 0.25001 Eigenvalues --- 0.25233 0.25932 0.26451 0.27926 0.28408 Eigenvalues --- 0.29174 0.29628 0.30236 0.31618 0.32901 Eigenvalues --- 0.33317 0.33876 0.34411 0.34622 0.34635 Eigenvalues --- 0.34758 0.34940 0.35103 0.35439 0.35493 Eigenvalues --- 0.35539 0.35558 0.35595 0.35670 0.35783 Eigenvalues --- 0.35945 0.35962 0.36280 0.37011 0.37584 Eigenvalues --- 0.39086 0.39643 0.40506 0.42521 0.43101 Eigenvalues --- 0.43274 0.44550 0.45822 0.46088 0.46711 Eigenvalues --- 0.46967 0.47376 0.47642 0.47863 0.48044 Eigenvalues --- 0.48847 0.49641 0.50828 0.50995 0.53560 Eigenvalues --- 0.53907 0.54011 0.55149 0.57663 0.60096 Eigenvalues --- 0.65085 0.69085 1.30318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.41306366D-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: 0.26318 0.73682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 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3.13863 D97 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 D98 -3.13507 0.00000 0.00000 -0.00000 0.00000 -3.13507 D99 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D100 0.00384 -0.00000 0.00000 -0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 -0.00000 0.00000 -3.10695 D102 0.02440 -0.00000 0.00000 -0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D104 3.13053 0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 0.00000 -0.00000 -0.02408 D106 3.10447 0.00000 -0.00000 0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 -0.00000 0.00000 -0.00000 -3.12967 D108 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.879020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929923 6.648874 2 9 0 -2.037569 10.789936 2.893226 3 9 0 2.327138 9.578279 -0.075645 4 8 0 1.106921 8.410595 4.411569 5 7 0 1.141260 11.148670 5.065995 6 7 0 2.166206 10.869307 5.895499 7 7 0 2.746623 12.497980 4.439406 8 7 0 -0.478319 7.356337 6.487915 9 7 0 3.707270 4.247046 12.059647 10 6 0 3.101870 11.703097 5.483597 11 6 0 1.508009 12.114915 4.202010 12 6 0 -0.087011 10.386182 5.128831 13 6 0 -0.047948 9.169275 4.169090 14 6 0 -1.327990 8.296892 4.356260 15 6 0 -1.292876 7.067518 3.438565 16 6 0 -1.457410 7.850996 5.789333 17 6 0 -2.195853 7.247649 8.025643 18 6 0 -0.874418 7.014066 7.765969 19 6 0 2.936631 4.718699 11.336196 20 6 0 0.109128 6.433435 8.698340 21 6 0 -0.140609 6.390739 10.075612 22 6 0 0.781072 5.827116 10.943561 23 6 0 1.976456 5.303322 10.438317 24 6 0 2.241962 5.350212 9.066008 25 6 0 1.311251 5.912887 8.205221 26 6 0 0.046134 9.669476 2.732558 27 6 0 1.161513 9.374758 1.949901 28 6 0 1.245197 9.874596 0.659131 29 6 0 0.256638 10.669360 0.100958 30 6 0 -0.860705 10.970365 0.873275 31 6 0 -0.943754 10.468658 2.161023 32 1 0 4.072723 11.744253 5.955808 33 1 0 0.845880 12.498920 3.437792 34 1 0 1.017193 8.018942 5.297466 35 1 0 -2.197836 8.911692 4.109464 36 1 0 -2.752763 7.038210 8.926562 37 1 0 -1.053526 6.817911 10.477053 38 1 0 0.588003 5.797020 12.009904 39 1 0 3.171672 4.944646 8.683180 40 1 0 1.506364 5.947819 7.139669 41 1 0 1.959983 8.766589 2.354908 42 1 0 0.366802 11.039888 -0.911001 43 1 0 -1.666939 11.587387 0.494312 44 1 0 -0.928739 11.038036 4.887285 45 1 0 -0.183389 10.043586 6.160901 46 1 0 -0.398663 6.477197 3.647650 47 1 0 -2.175083 6.444805 3.602901 48 1 0 -1.273738 7.373821 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810724 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451603 3.867115 5.505351 2.815405 0.000000 6 N 5.960519 5.166399 6.111236 3.060947 1.347826 7 N 7.639468 5.310046 5.393171 4.404101 2.188708 8 N 2.556190 5.209862 7.475824 2.817031 4.361959 9 N 9.345987 12.642621 13.326369 9.087907 10.155194 10 C 7.238158 5.827326 6.001686 3.996203 2.079849 11 C 6.595546 4.004948 5.040220 3.731859 1.347073 12 C 4.076946 2.994266 5.793737 2.417205 1.447061 13 C 4.023602 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720602 3.835148 5.635433 2.917126 5.022883 16 C 1.736436 4.166700 7.190569 2.964318 4.260394 17 C 1.717912 6.238153 9.566616 5.032126 5.925690 18 C 2.540383 6.273256 8.849636 4.138599 5.333645 19 C 8.191568 11.527634 12.418419 8.057816 9.158783 20 C 3.985552 7.568801 9.580836 4.825055 6.040915 21 C 4.699343 8.633543 10.922371 6.141460 7.026902 22 C 6.073927 9.868243 11.742421 7.031889 7.936905 23 C 6.757824 10.155970 11.355247 6.836149 7.982950 24 C 6.292910 9.274062 10.072419 5.684898 7.129780 25 C 4.976890 7.950943 9.112621 4.546657 6.107132 26 C 5.236907 2.371300 3.619019 2.351410 2.971909 27 C 6.417845 3.623081 2.345834 2.644315 3.585697 28 C 7.574768 4.074994 1.341006 4.030286 4.588520 29 C 7.794421 3.615893 2.347044 4.940280 5.065953 30 C 6.857564 2.344731 3.605647 4.789937 4.649576 31 C 5.537856 1.354906 4.061304 3.675030 3.639858 32 H 8.034090 6.901145 6.642058 4.721645 3.120891 33 H 6.760390 3.395800 4.802968 4.210794 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140727 35 H 2.828368 2.243372 6.199585 3.356156 4.131414 36 H 2.455134 7.140595 10.644110 6.096373 6.852976 37 H 4.420621 8.617411 11.419630 6.632818 7.269945 38 H 6.775506 10.720852 12.782136 8.052002 8.784311 39 H 7.120267 9.737925 9.944889 5.875599 7.463010 40 H 4.914756 7.351044 8.118785 3.696938 5.610907 41 H 6.586724 4.512665 2.588674 2.254839 3.700623 42 H 8.827153 4.507285 2.583996 5.982534 6.027944 43 H 7.275875 2.555011 4.507107 5.755971 5.383191 44 H 4.111731 2.295066 6.112470 3.357627 2.080643 45 H 3.526775 3.830499 6.738973 2.718772 2.043214 46 H 4.207056 4.674921 5.559643 2.566785 5.119153 47 H 3.479383 4.404851 6.604571 3.910221 5.938444 48 H 4.615490 3.536423 4.889422 3.290635 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436827 6.405711 0.000000 9 N 9.177469 11.272480 7.630926 0.000000 10 C 1.319218 1.359549 5.720204 9.960102 0.000000 11 C 2.202878 1.318052 5.640472 11.335015 2.086254 12 C 2.428617 3.600622 3.343679 10.006086 3.468298 13 C 3.282236 4.354650 2.974712 10.029500 4.250828 14 C 4.603910 5.853078 2.480029 10.054714 5.700595 15 C 5.696962 6.841722 3.169457 10.357585 6.707052 16 C 4.717210 6.410199 1.300509 8.887024 5.976554 17 C 6.056524 8.053269 2.307887 7.753945 7.374204 18 C 5.254231 7.365546 1.381110 6.861773 6.557980 19 C 8.247710 10.398030 6.490366 1.157463 9.113838 20 C 5.635995 7.865977 2.466337 5.387514 6.860059 21 C 6.546168 8.797802 3.730682 4.830941 7.734431 22 C 7.268096 9.521967 4.876204 3.507834 8.350118 23 C 7.187029 9.399106 5.083942 2.596179 8.171471 24 C 6.365397 8.529403 4.251003 3.510837 7.343859 25 C 5.534606 7.720434 2.869712 4.834514 6.643801 26 C 3.992305 4.266896 4.441663 11.393035 4.587086 27 C 4.337146 4.297060 5.230358 11.618144 4.655445 28 C 5.408997 4.840134 6.579275 12.950014 5.483259 29 C 6.104353 5.325974 7.232531 14.005827 6.175497 30 C 5.864737 5.297520 6.688169 13.827665 6.123232 31 C 4.876339 4.788325 5.350249 12.582656 5.378700 32 H 2.098565 2.150842 6.344204 9.674632 1.080385 33 H 3.230979 2.148501 6.123963 12.272626 3.147721 34 H 3.130887 4.877394 2.023060 8.196999 4.237160 35 H 5.105589 6.117025 3.321581 10.946899 6.145491 36 H 6.932598 8.954715 3.349821 7.703171 8.239655 37 H 6.911666 9.119074 4.066200 5.637298 8.128159 38 H 8.099677 10.338034 5.836169 3.483492 9.153904 39 H 6.624480 8.674280 4.894678 3.489131 7.477892 40 H 5.119023 7.192654 2.519459 5.651796 6.197697 41 H 4.123073 4.345942 5.001587 10.847176 4.440235 42 H 7.042400 6.034603 8.308234 15.017960 6.986511 43 H 6.661941 5.989363 7.432219 14.714608 6.902745 44 H 3.259394 3.979990 4.039778 10.911136 4.128402 45 H 2.504567 4.191965 2.723092 9.139601 3.742412 46 H 5.560756 6.838825 2.974279 9.622574 6.552440 47 H 6.609010 7.846264 3.468891 10.533222 7.683286 48 H 6.028151 6.827844 4.174216 11.317461 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822716 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956590 2.519847 1.506411 2.483349 17 C 7.213116 4.763310 4.814472 3.913882 4.678578 18 C 6.663064 4.352663 4.273818 3.671170 4.347918 19 C 10.375047 8.932758 8.948896 8.928045 9.261655 20 C 7.379232 5.329547 5.293731 4.938769 5.480228 21 C 8.365604 6.359015 6.528081 6.144451 6.770239 22 C 9.247344 7.439740 7.599392 7.344418 7.884467 23 C 9.247095 7.634396 7.638521 7.541369 7.924484 24 C 8.364112 6.803416 6.618817 6.603727 6.863843 25 C 7.384414 5.606218 5.361141 5.240571 5.552987 26 C 3.205704 2.504700 1.524034 2.531524 3.010246 27 C 3.563778 3.561936 2.535709 3.626291 3.682866 28 C 4.200010 4.691984 3.806509 4.772756 4.695398 29 C 4.524840 5.047553 4.346576 5.123206 5.149163 30 C 4.242791 4.364588 3.842772 4.415540 4.690384 31 C 3.589837 3.090096 2.554055 3.111795 3.649898 32 H 3.129051 4.453272 5.177142 6.603829 7.549703 33 H 1.081621 2.862440 3.524239 4.819371 5.837329 34 H 4.268245 2.617542 1.931585 2.542245 3.114023 35 H 4.899233 2.769262 2.166084 1.093398 2.161027 36 H 8.139319 5.721705 5.872904 4.949942 5.678929 37 H 8.602086 6.501553 6.806651 6.302922 7.046978 38 H 10.085902 8.298506 8.558907 8.276392 8.866776 39 H 8.617507 7.270676 6.970685 7.085673 7.207271 40 H 6.831026 5.126537 4.649516 4.615092 4.773640 41 H 3.850630 3.808926 2.735909 3.877730 3.826519 42 H 5.347982 6.092032 5.429414 6.175790 6.119885 43 H 4.909745 5.041610 4.687472 5.084966 5.407196 44 H 2.750820 1.091679 2.187204 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760033 4.183187 46 H 5.977171 4.191800 2.764450 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787802 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764881 10.338654 6.787229 27 C 4.890997 7.260243 6.598828 10.626969 7.436418 28 C 6.141499 8.544423 7.948745 11.976809 8.818226 29 C 6.575618 8.973486 8.566963 12.993202 9.585394 30 C 5.852704 8.172980 7.947435 12.766198 9.097029 31 C 4.503402 6.807085 6.584408 11.502314 7.754230 32 H 6.765171 7.987409 7.079940 8.921754 7.171914 33 H 5.695445 7.607652 7.195566 11.282193 8.062647 34 H 2.528596 4.285032 3.268253 7.144376 3.860616 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930737 7.192731 6.354899 9.899636 7.007738 42 H 7.641418 10.040512 9.645605 14.019818 10.659514 43 H 6.483962 8.708273 8.626723 13.635182 9.850061 44 H 3.354162 5.081525 4.947940 9.821587 6.066601 45 H 2.562936 3.917210 3.497392 8.054355 4.422369 46 H 2.755917 4.794821 4.180326 8.563308 5.076340 47 H 2.696834 4.495068 4.398514 9.429364 5.584017 48 H 3.437352 5.711758 5.402549 10.237545 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043968 9.095298 9.064666 7.974352 6.757405 27 C 8.753689 9.675558 9.449547 8.246413 7.150944 28 C 10.135473 11.061962 10.819601 9.598915 8.523085 29 C 10.860852 11.886311 11.773408 10.611643 9.455967 30 C 10.304102 11.426246 11.474096 10.408340 9.168037 31 C 8.939529 10.082257 10.184396 9.166575 7.897622 32 H 7.961474 8.409826 8.122365 7.342261 6.833039 33 H 9.074342 10.042597 10.102583 9.204884 8.143758 34 H 5.179018 6.061208 5.892633 4.777456 3.602357 35 H 6.795757 8.068048 8.396394 7.547402 6.171042 36 H 2.926241 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346641 9.153977 8.794088 7.535915 6.541454 42 H 11.940591 12.956669 12.818198 11.637412 10.501601 43 H 11.006186 12.180324 12.314505 11.298488 10.026349 44 H 7.009797 8.170412 8.493589 7.737339 6.503338 45 H 5.354445 6.448460 6.740276 6.029074 4.845190 46 H 6.433720 7.419211 7.289192 6.132014 4.900378 47 H 6.785130 7.937612 8.078438 7.110130 5.798173 48 H 7.830430 8.931637 8.923147 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559448 5.489713 6.288506 7.070867 7.125290 33 H 3.023690 3.474742 3.842848 3.850838 3.438846 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288558 8.333956 9.611409 10.006649 9.159539 37 H 8.325736 9.173668 10.536557 11.145113 10.464827 38 H 10.067705 10.692651 12.078848 12.871382 12.364738 39 H 8.216016 8.306846 9.612548 10.720275 10.656640 40 H 5.950263 6.228686 7.581897 8.567276 8.372376 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894576 4.944690 4.015157 45 H 3.456324 4.470863 5.686729 6.108038 5.410792 46 H 3.350505 3.703021 4.814130 5.530161 5.300868 47 H 4.011210 4.738133 5.668118 6.001978 5.446020 48 H 2.670072 3.182464 3.949125 4.294573 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418145 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862882 4.853652 0.000000 35 H 2.791645 7.124064 4.752215 3.541858 0.000000 36 H 7.798269 8.806787 8.537927 5.323978 5.198300 37 H 9.082751 8.425493 9.242987 5.706003 6.799968 38 H 11.007767 9.174145 10.884074 7.083640 8.937507 39 H 9.486304 7.381403 9.486331 5.055308 8.092463 40 H 7.157372 6.448750 7.553613 2.814703 5.629190 41 H 3.371398 5.128024 4.042791 3.179068 4.515194 42 H 3.388392 7.834733 4.611972 6.934997 6.025915 43 H 2.133653 7.924409 3.976081 6.558098 4.528853 44 H 2.785124 5.162858 2.717441 3.615221 2.595563 45 H 4.093637 4.587900 3.808331 2.507209 3.089915 46 H 4.294060 7.284420 6.152567 2.665243 3.062199 47 H 4.448210 8.523814 6.767997 3.942091 2.518463 48 H 3.120807 7.771661 5.644184 3.757208 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879630 10.194097 7.491493 5.571820 42 H 11.069000 12.228254 13.945837 11.707587 9.593804 43 H 9.642451 11.080582 13.085181 11.601540 9.275524 44 H 5.970045 7.005037 8.972204 8.267502 6.075629 45 H 4.825230 5.458139 7.269058 6.604356 4.537462 46 H 5.807188 6.869183 8.447688 6.360233 4.012925 47 H 5.387691 6.975031 8.873103 7.526453 5.129208 48 H 6.709984 8.108906 9.924245 8.078606 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488311 0.000000 45 H 4.550862 7.162900 6.057596 1.779488 0.000000 46 H 3.532097 6.495029 6.137272 4.755936 4.368284 47 H 4.903768 6.924687 6.030563 4.929582 4.843700 48 H 3.521079 5.198990 4.637156 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241663982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000009 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3099 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 1476. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000004331 -0.000002125 2 9 -0.000001187 -0.000001903 -0.000000551 3 9 0.000001933 0.000004361 0.000001548 4 8 0.000000741 0.000001298 0.000000413 5 7 -0.000002834 0.000001186 0.000001361 6 7 -0.000003048 0.000002020 0.000001949 7 7 -0.000004247 0.000003282 0.000002742 8 7 0.000000782 -0.000001362 -0.000000871 9 7 0.000001242 0.000001628 0.000000401 10 6 -0.000003784 0.000003181 0.000002816 11 6 -0.000003499 0.000001839 0.000001945 12 6 -0.000002070 -0.000000425 0.000000425 13 6 0.000000020 0.000000051 0.000000038 14 6 0.000000897 -0.000001621 -0.000001044 15 6 0.000002940 -0.000001207 -0.000001472 16 6 0.000000603 -0.000002217 -0.000001284 17 6 0.000000081 -0.000003925 -0.000001950 18 6 0.000000434 -0.000002264 -0.000001214 19 6 0.000001123 0.000000980 0.000000154 20 6 0.000000618 -0.000001430 -0.000000918 21 6 -0.000000124 -0.000002235 -0.000001044 22 6 0.000000075 -0.000001466 -0.000000735 23 6 0.000000912 0.000000171 -0.000000235 24 6 0.000001664 0.000000969 0.000000009 25 6 0.000001497 0.000000172 -0.000000341 26 6 0.000000183 0.000000602 0.000000296 27 6 0.000001071 0.000002231 0.000000751 28 6 0.000001186 0.000002815 0.000000995 29 6 0.000000554 0.000001839 0.000000735 30 6 -0.000000235 0.000000228 0.000000169 31 6 -0.000000467 -0.000000288 -0.000000044 32 1 -0.000004075 0.000004273 0.000003334 33 1 -0.000003514 0.000001314 0.000001769 34 1 0.000000692 0.000000873 0.000000218 35 1 0.000000302 -0.000002501 -0.000001332 36 1 -0.000000243 -0.000004915 -0.000002333 37 1 -0.000000890 -0.000003447 -0.000001419 38 1 -0.000000554 -0.000002052 -0.000000848 39 1 0.000002367 0.000002209 0.000000357 40 1 0.000002080 0.000000786 -0.000000257 41 1 0.000001517 0.000003046 0.000001035 42 1 0.000000700 0.000002325 0.000000937 43 1 -0.000000749 -0.000000600 -0.000000054 44 1 -0.000002650 -0.000001285 0.000000162 45 1 -0.000002191 -0.000000877 0.000000226 46 1 0.000003466 -0.000000214 -0.000001167 47 1 0.000003520 -0.000002324 -0.000002195 48 1 0.000003143 -0.000000796 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000017 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 99 DE= -2.27D-12 DEPred=-3.88D-11 R= 5.86D-02 Trust test= 5.86D-02 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00287 0.00338 0.00406 0.00693 Eigenvalues --- 0.01005 0.01018 0.01292 0.01488 0.01644 Eigenvalues --- 0.01662 0.01826 0.01932 0.02100 0.02106 Eigenvalues --- 0.02153 0.02162 0.02192 0.02197 0.02200 Eigenvalues --- 0.02209 0.02222 0.02229 0.02230 0.02237 Eigenvalues --- 0.02262 0.02264 0.02287 0.02295 0.02456 Eigenvalues --- 0.02486 0.02784 0.02898 0.03592 0.04610 Eigenvalues --- 0.04920 0.04997 0.05304 0.05551 0.05583 Eigenvalues --- 0.05686 0.05982 0.06504 0.07020 0.07228 Eigenvalues --- 0.08047 0.08218 0.08672 0.09498 0.12686 Eigenvalues --- 0.15135 0.15410 0.15881 0.15925 0.15989 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16018 0.16043 0.16087 0.16747 0.17638 Eigenvalues --- 0.18804 0.19601 0.21942 0.22034 0.22191 Eigenvalues --- 0.22771 0.22981 0.23438 0.23718 0.24078 Eigenvalues --- 0.24625 0.24727 0.24935 0.24962 0.25002 Eigenvalues --- 0.25198 0.25902 0.26054 0.27461 0.28286 Eigenvalues --- 0.29040 0.29634 0.30101 0.31138 0.32744 Eigenvalues --- 0.33237 0.33540 0.34448 0.34585 0.34632 Eigenvalues --- 0.34717 0.34994 0.35022 0.35402 0.35490 Eigenvalues --- 0.35521 0.35546 0.35591 0.35611 0.35765 Eigenvalues --- 0.35907 0.35946 0.36224 0.36771 0.37202 Eigenvalues --- 0.39170 0.39645 0.40517 0.42535 0.43061 Eigenvalues --- 0.43386 0.44284 0.45821 0.46084 0.46567 Eigenvalues --- 0.46828 0.46982 0.47709 0.47820 0.47909 Eigenvalues --- 0.48343 0.48889 0.50215 0.50977 0.52822 Eigenvalues --- 0.53684 0.53948 0.54713 0.57282 0.60041 Eigenvalues --- 0.65099 0.68436 1.30185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.10976534D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94750 0.05250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 -0.00000 0.00000 0.00000 1.83824 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 -0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 -0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 -0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 -0.00000 0.00000 -0.00000 1.93629 A28 1.92846 -0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 -0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16387 -0.00000 -0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 -0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 -0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 -0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.187261D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964116 7.929931 6.648878 2 9 0 -2.037571 10.789934 2.893223 3 9 0 2.327139 9.578277 -0.075644 4 8 0 1.106922 8.410600 4.411572 5 7 0 1.141258 11.148674 5.065995 6 7 0 2.166200 10.869316 5.895505 7 7 0 2.746624 12.497980 4.439405 8 7 0 -0.478319 7.356337 6.487916 9 7 0 3.707269 4.247037 12.059642 10 6 0 3.101866 11.703104 5.483603 11 6 0 1.508011 12.114914 4.202005 12 6 0 -0.087014 10.386186 5.128829 13 6 0 -0.047948 9.169278 4.169091 14 6 0 -1.327990 8.296893 4.356261 15 6 0 -1.292874 7.067518 3.438568 16 6 0 -1.457409 7.850999 5.789335 17 6 0 -2.195851 7.247656 8.025646 18 6 0 -0.874417 7.014069 7.765971 19 6 0 2.936630 4.718691 11.336193 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140608 6.390737 10.075612 22 6 0 0.781072 5.827111 10.943560 23 6 0 1.976455 5.303317 10.438315 24 6 0 2.241961 5.350209 9.066006 25 6 0 1.311251 5.912886 8.205220 26 6 0 0.046134 9.669476 2.732558 27 6 0 1.161513 9.374757 1.949901 28 6 0 1.245197 9.874594 0.659131 29 6 0 0.256638 10.669356 0.100957 30 6 0 -0.860706 10.970360 0.873272 31 6 0 -0.943755 10.468656 2.161021 32 1 0 4.072717 11.744262 5.955818 33 1 0 0.845886 12.498914 3.437782 34 1 0 1.017192 8.018946 5.297469 35 1 0 -2.197836 8.911692 4.109464 36 1 0 -2.752761 7.038219 8.926565 37 1 0 -1.053524 6.817909 10.477054 38 1 0 0.588004 5.797014 12.009902 39 1 0 3.171670 4.944641 8.683177 40 1 0 1.506363 5.947819 7.139668 41 1 0 1.959984 8.766590 2.354910 42 1 0 0.366802 11.039882 -0.911004 43 1 0 -1.666940 11.587381 0.494308 44 1 0 -0.928741 11.038039 4.887281 45 1 0 -0.183393 10.043591 6.160900 46 1 0 -0.398660 6.477198 3.647654 47 1 0 -2.175079 6.444804 3.602904 48 1 0 -1.273735 7.373820 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810722 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451598 3.867116 5.505353 2.815403 0.000000 6 N 5.960512 5.166400 6.111244 3.060949 1.347826 7 N 7.639463 5.310049 5.393172 4.404097 2.188708 8 N 2.556190 5.209863 7.475823 2.817031 4.361961 9 N 9.345987 12.642624 13.326367 9.087906 10.155201 10 C 7.238151 5.827329 6.001693 3.996202 2.079849 11 C 6.595543 4.004951 5.040216 3.731853 1.347073 12 C 4.076942 2.994265 5.793737 2.417205 1.447061 13 C 4.023600 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720604 3.835147 5.635431 2.917126 5.022883 16 C 1.736436 4.166700 7.190568 2.964317 4.260393 17 C 1.717912 6.238153 9.566615 5.032124 5.925687 18 C 2.540383 6.273257 8.849635 4.138598 5.333646 19 C 8.191569 11.527637 12.418417 8.057816 9.158789 20 C 3.985552 7.568803 9.580834 4.825054 6.040918 21 C 4.699343 8.633546 10.922370 6.141459 7.026906 22 C 6.073927 9.868246 11.742420 7.031889 7.936910 23 C 6.757824 10.155973 11.355245 6.836149 7.982955 24 C 6.292910 9.274064 10.072417 5.684898 7.129785 25 C 4.976890 7.950944 9.112619 4.546657 6.107136 26 C 5.236906 2.371300 3.619019 2.351410 2.971911 27 C 6.417844 3.623081 2.345834 2.644315 3.585698 28 C 7.574767 4.074994 1.341005 4.030286 4.588522 29 C 7.794420 3.615893 2.347044 4.940280 5.065955 30 C 6.857563 2.344731 3.605647 4.789937 4.649578 31 C 5.537855 1.354906 4.061305 3.675030 3.639859 32 H 8.034082 6.901148 6.642068 4.721646 3.120891 33 H 6.760389 3.395803 4.802957 4.210786 2.135760 34 H 4.205360 4.773924 5.746113 0.972757 3.140727 35 H 2.828368 2.243372 6.199585 3.356156 4.131414 36 H 2.455134 7.140594 10.644109 6.096372 6.852972 37 H 4.420621 8.617414 11.419630 6.632817 7.269949 38 H 6.775506 10.720855 12.782135 8.052002 8.784316 39 H 7.120267 9.737926 9.944886 5.875599 7.463015 40 H 4.914756 7.351043 8.118782 3.696938 5.610910 41 H 6.586723 4.512665 2.588674 2.254840 3.700624 42 H 8.827152 4.507285 2.583996 5.982534 6.027946 43 H 7.275873 2.555011 4.507107 5.755971 5.383193 44 H 4.111729 2.295066 6.112469 3.357627 2.080643 45 H 3.526770 3.830498 6.738974 2.718772 2.043214 46 H 4.207059 4.674921 5.559642 2.566786 5.119153 47 H 3.479387 4.404850 6.604569 3.910221 5.938444 48 H 4.615493 3.536422 4.889420 3.290636 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436829 6.405711 0.000000 9 N 9.177476 11.272485 7.630926 0.000000 10 C 1.319218 1.359549 5.720205 9.960107 0.000000 11 C 2.202878 1.318052 5.640473 11.335020 2.086254 12 C 2.428616 3.600622 3.343683 10.006093 3.468297 13 C 3.282238 4.354648 2.974713 10.029502 4.250829 14 C 4.603911 5.853078 2.480028 10.054713 5.700596 15 C 5.696964 6.841720 3.169454 10.357580 6.707053 16 C 4.717208 6.410198 1.300509 8.887024 5.976551 17 C 6.056517 8.053265 2.307886 7.753945 7.374198 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247717 10.398034 6.490366 1.157463 9.113843 20 C 5.635997 7.865978 2.466337 5.387514 6.860059 21 C 6.546168 8.797804 3.730683 4.830941 7.734431 22 C 7.268099 9.521970 4.876204 3.507834 8.350120 23 C 7.187035 9.399109 5.083942 2.596179 8.171474 24 C 6.365403 8.529405 4.251003 3.510836 7.343863 25 C 5.534611 7.720435 2.869712 4.834514 6.643803 26 C 3.992309 4.266897 4.441664 11.393036 4.587089 27 C 4.337152 4.297060 5.230358 11.618143 4.655450 28 C 5.409005 4.840135 6.579274 12.950013 5.483265 29 C 6.104359 5.325977 7.232531 14.005827 6.175503 30 C 5.864742 5.297523 6.688169 13.827666 6.123238 31 C 4.876343 4.788328 5.350250 12.582657 5.378704 32 H 2.098565 2.150842 6.344205 9.674637 1.080385 33 H 3.230979 2.148501 6.123964 12.272631 3.147721 34 H 3.130890 4.877391 2.023059 8.197000 4.237160 35 H 5.105589 6.117025 3.321581 10.946900 6.145492 36 H 6.932590 8.954710 3.349821 7.703172 8.239648 37 H 6.911665 9.119075 4.066201 5.637298 8.128157 38 H 8.099679 10.338037 5.836169 3.483492 9.153905 39 H 6.624489 8.674283 4.894678 3.489131 7.477898 40 H 5.119029 7.192654 2.519458 5.651795 6.197700 41 H 4.123080 4.345939 5.001587 10.847174 4.440239 42 H 7.042406 6.034606 8.308233 15.017960 6.986518 43 H 6.661945 5.989368 7.432220 14.714610 6.902751 44 H 3.259394 3.979991 4.039782 10.911145 4.128402 45 H 2.504564 4.191965 2.723096 9.139609 3.742410 46 H 5.560759 6.838822 2.974276 9.622568 6.552441 47 H 6.609011 7.846262 3.468888 10.533215 7.683287 48 H 6.028154 6.827843 4.174214 11.317456 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956590 2.519847 1.506411 2.483349 17 C 7.213114 4.763309 4.814471 3.913881 4.678579 18 C 6.663065 4.352665 4.273818 3.671170 4.347917 19 C 10.375052 8.932764 8.948898 8.928044 9.261651 20 C 7.379234 5.329551 5.293732 4.938769 5.480226 21 C 8.365608 6.359020 6.528082 6.144451 6.770236 22 C 9.247349 7.439746 7.599394 7.344418 7.884464 23 C 9.247100 7.634402 7.638523 7.541369 7.924480 24 C 8.364115 6.803422 6.618818 6.603726 6.863838 25 C 7.384416 5.606223 5.361142 5.240570 5.552982 26 C 3.205702 2.504700 1.524033 2.531523 3.010245 27 C 3.563775 3.561936 2.535709 3.626290 3.682865 28 C 4.200007 4.691984 3.806509 4.772756 4.695396 29 C 4.524839 5.047553 4.346576 5.123206 5.149162 30 C 4.242792 4.364588 3.842772 4.415540 4.690383 31 C 3.589838 3.090096 2.554055 3.111794 3.649897 32 H 3.129051 4.453272 5.177144 6.603830 7.549705 33 H 1.081621 2.862440 3.524235 4.819369 5.837325 34 H 4.268242 2.617543 1.931586 2.542244 3.114022 35 H 4.899233 2.769261 2.166084 1.093398 2.161027 36 H 8.139317 5.721704 5.872903 4.949941 5.678930 37 H 8.602090 6.501558 6.806652 6.302923 7.046977 38 H 10.085907 8.298513 8.558909 8.276392 8.866773 39 H 8.617509 7.270682 6.970686 7.085671 7.207266 40 H 6.831027 5.126541 4.649517 4.615091 4.773635 41 H 3.850625 3.808926 2.735909 3.877730 3.826519 42 H 5.347982 6.092032 5.429414 6.175790 6.119883 43 H 4.909748 5.041610 4.687472 5.084966 5.407195 44 H 2.750822 1.091679 2.187204 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760032 4.183187 46 H 5.977168 4.191800 2.764451 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787800 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237667 5.764881 10.338655 6.787229 27 C 4.890996 7.260242 6.598827 10.626969 7.436418 28 C 6.141499 8.544422 7.948744 11.976808 8.818225 29 C 6.575617 8.973485 8.566963 12.993202 9.585394 30 C 5.852704 8.172979 7.947435 12.766199 9.097030 31 C 4.503402 6.807085 6.584409 11.502315 7.754231 32 H 6.765168 7.987402 7.079937 8.921758 7.171913 33 H 5.695444 7.607652 7.195568 11.282198 8.062650 34 H 2.528595 4.285030 3.268251 7.144377 3.860615 35 H 2.120205 4.255056 4.326945 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636229 2.672974 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354898 9.899634 7.007737 42 H 7.641417 10.040511 9.645604 14.019818 10.659513 43 H 6.483962 8.708272 8.626724 13.635184 9.850062 44 H 3.354164 5.081526 4.947944 9.821595 6.066607 45 H 2.562935 3.917208 3.497395 8.054363 4.422375 46 H 2.755917 4.794821 4.180324 8.563302 5.076336 47 H 2.696834 4.495069 4.398512 9.429358 5.584013 48 H 3.437352 5.711758 5.402548 10.237540 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095299 9.064667 7.974352 6.757405 27 C 8.753689 9.675558 9.449546 8.246412 7.150943 28 C 10.135473 11.061962 10.819600 9.598914 8.523083 29 C 10.860853 11.886312 11.773407 10.611642 9.455966 30 C 10.304103 11.426248 11.474097 10.408340 9.168037 31 C 8.939531 10.082259 10.184397 9.166575 7.897622 32 H 7.961472 8.409825 8.122368 7.342265 6.833041 33 H 9.074348 10.042602 10.102588 9.204886 8.143759 34 H 5.179017 6.061208 5.892633 4.777457 3.602357 35 H 6.795758 8.068048 8.396394 7.547402 6.171041 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153976 8.794087 7.535913 6.541453 42 H 11.940592 12.956669 12.818198 11.637411 10.501600 43 H 11.006188 12.180326 12.314507 11.298488 10.026349 44 H 7.009804 8.170419 8.493597 7.737346 6.503344 45 H 5.354451 6.448468 6.740284 6.029082 4.845197 46 H 6.433716 7.419207 7.289187 6.132008 4.900372 47 H 6.785127 7.937607 8.078433 7.110125 5.798168 48 H 7.830428 8.931634 8.923143 7.811606 6.529215 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489720 6.288515 7.070876 7.125297 33 H 3.023684 3.474732 3.842838 3.850831 3.438843 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288557 8.333954 9.611408 10.006648 9.159538 37 H 8.325738 9.173669 10.536558 11.145114 10.464830 38 H 10.067706 10.692651 12.078848 12.871383 12.364740 39 H 8.216015 8.306844 9.612546 10.720274 10.656639 40 H 5.950262 6.228684 7.581895 8.567274 8.372375 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015155 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350504 3.703019 4.814128 5.530159 5.300867 47 H 4.011209 4.738132 5.668117 6.001976 5.446019 48 H 2.670071 3.182463 3.949123 4.294572 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862883 4.853647 0.000000 35 H 2.791645 7.124065 4.752216 3.541858 0.000000 36 H 7.798268 8.806777 8.537927 5.323976 5.198299 37 H 9.082753 8.425489 9.242994 5.706003 6.799970 38 H 11.007769 9.174144 10.884081 7.083640 8.937508 39 H 9.486305 7.381410 9.486331 5.055309 8.092462 40 H 7.157372 6.448754 7.553611 2.814703 5.629189 41 H 3.371398 5.128031 4.042780 3.179069 4.515194 42 H 3.388392 7.834743 4.611966 6.934997 6.025915 43 H 2.133653 7.924416 3.976082 6.558098 4.528853 44 H 2.785123 5.162858 2.717444 3.615223 2.595564 45 H 4.093636 4.587898 3.808333 2.507211 3.089913 46 H 4.294059 7.284421 6.152561 2.665242 3.062199 47 H 4.448209 8.523815 6.767994 3.942090 2.518463 48 H 3.120806 7.771664 5.644179 3.757207 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879629 10.194095 7.491491 5.571818 42 H 11.068999 12.228256 13.945838 11.707585 9.593801 43 H 9.642451 11.080585 13.085184 11.601539 9.275523 44 H 5.970045 7.005044 8.972213 8.267509 6.075634 45 H 4.825228 5.458145 7.269065 6.604364 4.537468 46 H 5.807189 6.869180 8.447683 6.360226 4.012919 47 H 5.387692 6.975029 8.873099 7.526446 5.129202 48 H 6.709985 8.108905 9.924243 8.078601 5.685036 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488310 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532096 6.495027 6.137271 4.755937 4.368284 47 H 4.903767 6.924685 6.030561 4.929583 4.843700 48 H 3.521079 5.198988 4.637155 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241583463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000008 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1281 224. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000004390 -0.000002106 2 9 -0.000001200 -0.000001884 -0.000000554 3 9 0.000001953 0.000004353 0.000001537 4 8 0.000000722 0.000001258 0.000000408 5 7 -0.000002768 0.000001080 0.000001504 6 7 -0.000003104 0.000002013 0.000001688 7 7 -0.000004017 0.000003400 0.000002740 8 7 0.000000847 -0.000001264 -0.000000854 9 7 0.000001253 0.000001658 0.000000425 10 6 -0.000003782 0.000003121 0.000002888 11 6 -0.000003781 0.000001753 0.000002079 12 6 -0.000001994 -0.000000319 0.000000444 13 6 0.000000005 0.000000026 0.000000075 14 6 0.000000945 -0.000001540 -0.000001063 15 6 0.000002870 -0.000001224 -0.000001472 16 6 0.000000617 -0.000002298 -0.000001260 17 6 0.000000012 -0.000003960 -0.000001920 18 6 0.000000393 -0.000002237 -0.000001300 19 6 0.000001022 0.000001006 0.000000031 20 6 0.000000581 -0.000001422 -0.000000904 21 6 -0.000000145 -0.000002238 -0.000000937 22 6 0.000000132 -0.000001491 -0.000000725 23 6 0.000000951 0.000000159 -0.000000174 24 6 0.000001676 0.000000963 0.000000062 25 6 0.000001598 0.000000126 -0.000000398 26 6 0.000000220 0.000000623 0.000000268 27 6 0.000001055 0.000002220 0.000000766 28 6 0.000001146 0.000002841 0.000000963 29 6 0.000000552 0.000001830 0.000000759 30 6 -0.000000205 0.000000232 0.000000171 31 6 -0.000000437 -0.000000296 -0.000000103 32 1 -0.000004062 0.000004267 0.000003307 33 1 -0.000003548 0.000001382 0.000001724 34 1 0.000000688 0.000000884 0.000000180 35 1 0.000000317 -0.000002512 -0.000001331 36 1 -0.000000242 -0.000004918 -0.000002330 37 1 -0.000000893 -0.000003452 -0.000001428 38 1 -0.000000572 -0.000002046 -0.000000867 39 1 0.000002364 0.000002228 0.000000345 40 1 0.000002079 0.000000791 -0.000000254 41 1 0.000001503 0.000003034 0.000001035 42 1 0.000000704 0.000002333 0.000000937 43 1 -0.000000754 -0.000000584 -0.000000045 44 1 -0.000002640 -0.000001318 0.000000183 45 1 -0.000002226 -0.000000860 0.000000211 46 1 0.000003497 -0.000000220 -0.000001151 47 1 0.000003544 -0.000002308 -0.000002200 48 1 0.000003139 -0.000000800 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000051 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 100 Trust test= 0.00D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00126 0.00294 0.00394 0.00455 0.00681 Eigenvalues --- 0.00999 0.01065 0.01289 0.01496 0.01648 Eigenvalues --- 0.01694 0.01826 0.01936 0.02097 0.02103 Eigenvalues --- 0.02152 0.02162 0.02192 0.02199 0.02202 Eigenvalues --- 0.02209 0.02221 0.02229 0.02231 0.02238 Eigenvalues --- 0.02262 0.02264 0.02288 0.02297 0.02472 Eigenvalues --- 0.02487 0.02844 0.02909 0.03601 0.04608 Eigenvalues --- 0.04966 0.05029 0.05328 0.05518 0.05591 Eigenvalues --- 0.05690 0.05983 0.06503 0.07052 0.07152 Eigenvalues --- 0.08116 0.08217 0.08718 0.09494 0.12682 Eigenvalues --- 0.15065 0.15350 0.15876 0.15967 0.15995 Eigenvalues --- 0.16000 0.16004 0.16004 0.16005 0.16012 Eigenvalues --- 0.16027 0.16062 0.16129 0.16827 0.17454 Eigenvalues --- 0.18879 0.19738 0.21873 0.22001 0.22181 Eigenvalues --- 0.22684 0.23002 0.23421 0.23757 0.24181 Eigenvalues --- 0.24640 0.24819 0.24957 0.24978 0.25012 Eigenvalues --- 0.25298 0.25889 0.26115 0.27430 0.28309 Eigenvalues --- 0.29086 0.29611 0.30236 0.31406 0.32620 Eigenvalues --- 0.33346 0.33584 0.33747 0.34533 0.34614 Eigenvalues --- 0.34701 0.34830 0.35029 0.35403 0.35488 Eigenvalues --- 0.35512 0.35545 0.35584 0.35605 0.35752 Eigenvalues --- 0.35892 0.35960 0.36261 0.36417 0.37289 Eigenvalues --- 0.39182 0.39401 0.40502 0.42525 0.43080 Eigenvalues --- 0.43132 0.44433 0.45820 0.45987 0.46677 Eigenvalues --- 0.46964 0.47216 0.47686 0.47820 0.48015 Eigenvalues --- 0.48638 0.49075 0.50106 0.50988 0.52458 Eigenvalues --- 0.53590 0.53894 0.54615 0.57599 0.60034 Eigenvalues --- 0.65007 0.68145 1.30235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.73932324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25898173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -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 0.000204 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.170025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964144 7.929848 6.648846 2 9 0 -2.037560 10.789961 2.893247 3 9 0 2.327116 9.578277 -0.075657 4 8 0 1.106910 8.410570 4.411553 5 7 0 1.141286 11.148638 5.066002 6 7 0 2.166232 10.869254 5.895498 7 7 0 2.746662 12.497934 4.439417 8 7 0 -0.478323 7.356347 6.487914 9 7 0 3.707294 4.247143 12.059674 10 6 0 3.101905 11.703035 5.483598 11 6 0 1.508041 12.114887 4.202024 12 6 0 -0.086995 10.386165 5.128838 13 6 0 -0.047951 9.169265 4.169087 14 6 0 -1.328003 8.296896 4.356256 15 6 0 -1.292912 7.067532 3.438546 16 6 0 -1.457420 7.850983 5.789325 17 6 0 -2.195874 7.247582 8.025616 18 6 0 -0.874428 7.014046 7.765958 19 6 0 2.936649 4.718775 11.336217 20 6 0 0.109125 6.433439 8.698336 21 6 0 -0.140629 6.390723 10.075605 22 6 0 0.781058 5.827123 10.943562 23 6 0 1.976466 5.303373 10.438329 24 6 0 2.241989 5.350282 9.066024 25 6 0 1.311272 5.912933 8.205229 26 6 0 0.046129 9.669477 2.732558 27 6 0 1.161499 9.374752 1.949893 28 6 0 1.245183 9.874601 0.659127 29 6 0 0.256631 10.669382 0.100967 30 6 0 -0.860704 10.970394 0.873292 31 6 0 -0.943753 10.468677 2.161036 32 1 0 4.072761 11.744173 5.955803 33 1 0 0.845912 12.498909 3.437815 34 1 0 1.017188 8.018924 5.297454 35 1 0 -2.197843 8.911710 4.109474 36 1 0 -2.752790 7.038113 8.926525 37 1 0 -1.053565 6.817862 10.477037 38 1 0 0.587977 5.797013 12.009901 39 1 0 3.171718 4.944749 8.683205 40 1 0 1.506397 5.947880 7.139680 41 1 0 1.959964 8.766569 2.354890 42 1 0 0.366794 11.039918 -0.910990 43 1 0 -1.666932 11.587430 0.494339 44 1 0 -0.928716 11.038031 4.887303 45 1 0 -0.183372 10.043560 6.160905 46 1 0 -0.398701 6.477201 3.647613 47 1 0 -2.175122 6.444825 3.602885 48 1 0 -1.273784 7.373849 2.390207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810752 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670124 4.225452 4.794528 0.000000 5 N 5.451656 3.867114 5.505351 2.815404 0.000000 6 N 5.960571 5.166398 6.111235 3.060944 1.347826 7 N 7.639522 5.310046 5.393173 4.404101 2.188708 8 N 2.556191 5.209852 7.475823 2.817024 4.361930 9 N 9.345986 12.642595 13.326370 9.087897 10.155120 10 C 7.238211 5.827325 6.001684 3.996199 2.079849 11 C 6.595599 4.004949 5.040222 3.731859 1.347073 12 C 4.076997 2.994265 5.793737 2.417206 1.447061 13 C 4.023623 2.865827 4.881198 1.402894 2.477228 14 C 2.840361 2.976448 5.885889 2.438193 3.838432 15 C 3.720569 3.835144 5.635429 2.917129 5.022883 16 C 1.736437 4.166704 7.190568 2.964318 4.260398 17 C 1.717912 6.238167 9.566619 5.032134 5.925722 18 C 2.540383 6.273255 8.849638 4.138600 5.333639 19 C 8.191568 11.527610 12.418420 8.057807 9.158714 20 C 3.985553 7.568791 9.580838 4.825053 6.040886 21 C 4.699342 8.633534 10.922380 6.141467 7.026889 22 C 6.073926 9.868229 11.742429 7.031893 7.936875 23 C 6.757824 10.155950 11.355249 6.836142 7.982891 24 C 6.292911 9.274041 10.072414 5.684881 7.129702 25 C 4.976892 7.950926 9.112615 4.546640 6.107065 26 C 5.236923 2.371300 3.619019 2.351410 2.971909 27 C 6.417854 3.623081 2.345834 2.644314 3.585696 28 C 7.574776 4.074995 1.341005 4.030286 4.588520 29 C 7.794432 3.615893 2.347044 4.940279 5.065953 30 C 6.857580 2.344731 3.605648 4.789937 4.649576 31 C 5.537876 1.354906 4.061305 3.675030 3.639857 32 H 8.034141 6.901144 6.642055 4.721640 3.120891 33 H 6.760441 3.395801 4.802973 4.210795 2.135760 34 H 4.205377 4.773923 5.746113 0.972757 3.140713 35 H 2.828371 2.243374 6.199588 3.356156 4.131413 36 H 2.455134 7.140614 10.644114 6.096384 6.853019 37 H 4.420619 8.617406 11.419644 6.632833 7.269958 38 H 6.775504 10.720838 12.782147 8.052010 8.784291 39 H 7.120269 9.737899 9.944878 5.875572 7.462911 40 H 4.914759 7.351026 8.118772 3.696906 5.610823 41 H 6.586729 4.512665 2.588674 2.254839 3.700623 42 H 8.827163 4.507285 2.583996 5.982533 6.027943 43 H 7.275894 2.555011 4.507107 5.755971 5.383190 44 H 4.111789 2.295067 6.112471 3.357628 2.080643 45 H 3.526834 3.830498 6.738973 2.718771 2.043215 46 H 4.207028 4.674915 5.559630 2.566786 5.119152 47 H 3.479328 4.404852 6.604569 3.910221 5.938444 48 H 4.615459 3.536415 4.889425 3.290644 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260458 0.000000 8 N 4.436794 6.405683 0.000000 9 N 9.177379 11.272386 7.630927 0.000000 10 C 1.319218 1.359550 5.720173 9.960000 0.000000 11 C 2.202878 1.318052 5.640446 11.334936 2.086254 12 C 2.428616 3.600622 3.343654 10.006033 3.468297 13 C 3.282234 4.354650 2.974701 10.029482 4.250826 14 C 4.603908 5.853079 2.480031 10.054719 5.700593 15 C 5.696962 6.841722 3.169482 10.357630 6.707051 16 C 4.717211 6.410203 1.300509 8.887025 5.976555 17 C 6.056557 8.053303 2.307886 7.753944 7.374238 18 C 5.254223 7.365541 1.381110 6.861772 6.557972 19 C 8.247627 10.397944 6.490366 1.157463 9.113745 20 C 5.635960 7.865945 2.466337 5.387514 6.860023 21 C 6.546155 8.797789 3.730682 4.830940 7.734417 22 C 7.268063 9.521933 4.876204 3.507834 8.350082 23 C 7.186958 9.399035 5.083943 2.596179 8.171392 24 C 6.365298 8.529309 4.251005 3.510836 7.343753 25 C 5.534522 7.720357 2.869715 4.834514 6.643713 26 C 3.992303 4.266897 4.441657 11.393021 4.587084 27 C 4.337144 4.297061 5.230355 11.618138 4.655443 28 C 5.408996 4.840135 6.579273 12.950009 5.483257 29 C 6.104352 5.325975 7.232527 14.005817 6.175495 30 C 5.864736 5.297520 6.688164 13.827648 6.123231 31 C 4.876338 4.788326 5.350242 12.582637 5.378699 32 H 2.098565 2.150842 6.344172 9.674516 1.080385 33 H 3.230979 2.148501 6.123940 12.272554 3.147721 34 H 3.130869 4.877380 2.023056 8.196989 4.237142 35 H 5.105586 6.117025 3.321578 10.946895 6.145489 36 H 6.932644 8.954762 3.349821 7.703169 8.239702 37 H 6.911684 9.119090 4.066199 5.637297 8.128179 38 H 8.099657 10.338012 5.836168 3.483492 9.153883 39 H 6.624354 8.674157 4.894681 3.489132 7.477752 40 H 5.118915 7.192558 2.519463 5.651795 6.197585 41 H 4.123073 4.345944 5.001585 10.847175 4.440233 42 H 7.042399 6.034603 8.308231 15.017951 6.986509 43 H 6.661940 5.989363 7.432214 14.714588 6.902744 44 H 3.259394 3.979990 4.039754 10.911080 4.128402 45 H 2.504566 4.191965 2.723058 9.139540 3.742412 46 H 5.560755 6.838822 2.974315 9.622636 6.552437 47 H 6.609008 7.846264 3.468918 10.533276 7.683284 48 H 6.028154 6.827847 4.174239 11.317510 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331499 1.550320 0.000000 14 C 4.758570 2.549908 1.560318 0.000000 15 C 5.822717 3.914671 2.549686 1.534522 0.000000 16 C 5.430871 2.956595 2.519849 1.506411 2.483349 17 C 7.213148 4.763339 4.814484 3.913881 4.678565 18 C 6.663059 4.352658 4.273817 3.671172 4.347929 19 C 10.374974 8.932708 8.948879 8.928049 9.261698 20 C 7.379203 5.329523 5.293724 4.938772 5.480253 21 C 8.365591 6.359004 6.528080 6.144453 6.770257 22 C 9.247314 7.439717 7.599387 7.344421 7.884493 23 C 9.247034 7.634353 7.638507 7.541374 7.924523 24 C 8.364033 6.803361 6.618795 6.603734 6.863890 25 C 7.384348 5.606169 5.361122 5.240577 5.553030 26 C 3.205705 2.504700 1.524033 2.531523 3.010244 27 C 3.563780 3.561936 2.535709 3.626290 3.682864 28 C 4.200012 4.691984 3.806510 4.772756 4.695394 29 C 4.524841 5.047552 4.346576 5.123206 5.149159 30 C 4.242791 4.364588 3.842772 4.415540 4.690380 31 C 3.589838 3.090096 2.554056 3.111795 3.649894 32 H 3.129051 4.453272 5.177140 6.603827 7.549702 33 H 1.081621 2.862440 3.524241 4.819372 5.837330 34 H 4.268234 2.617533 1.931584 2.542251 3.114040 35 H 4.899233 2.769260 2.166084 1.093398 2.161027 36 H 8.139363 5.721743 5.872919 4.949941 5.678911 37 H 8.602098 6.501560 6.806658 6.302922 7.046984 38 H 10.085881 8.298490 8.558905 8.276393 8.866797 39 H 8.617405 7.270607 6.970657 7.085680 7.207328 40 H 6.830945 5.126476 4.649489 4.615101 4.773694 41 H 3.850633 3.808926 2.735909 3.877729 3.826518 42 H 5.347983 6.092031 5.429414 6.175790 6.119880 43 H 4.909745 5.041609 4.687472 5.084967 5.407192 44 H 2.750820 1.091679 2.187205 2.820508 4.242216 45 H 3.314889 1.091709 2.179465 2.760032 4.183188 46 H 5.977169 4.191801 2.764448 2.162653 1.091702 47 H 6.787802 4.714124 3.502572 2.171484 1.092275 48 H 5.787805 4.240592 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026663 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455439 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538582 4.937289 3.764351 2.456649 2.420234 25 C 4.154309 3.756809 2.486502 3.724372 1.399728 26 C 3.861528 6.237677 5.764881 10.338641 6.787224 27 C 4.890997 7.260250 6.598829 10.626964 7.436417 28 C 6.141500 8.544429 7.948746 11.976804 8.818226 29 C 6.575619 8.973492 8.566964 12.993193 9.585391 30 C 5.852707 8.172989 7.947435 12.766183 9.097024 31 C 4.503405 6.807096 6.584408 11.502296 7.754224 32 H 6.765171 7.987443 7.079932 8.921649 7.171875 33 H 5.695449 7.607681 7.195561 11.282127 8.062621 34 H 2.528601 4.285044 3.268257 7.144366 3.860614 35 H 2.120204 4.255055 4.326943 9.806606 5.702770 36 H 3.490095 1.079662 2.208108 6.599671 2.933983 37 H 4.817166 2.738429 2.724065 4.589789 2.159493 38 H 6.862799 5.072327 4.650898 2.670713 3.405995 39 H 6.184630 5.877627 4.636229 2.672975 3.405275 40 H 3.772198 4.022551 2.682771 4.600786 2.148847 41 H 4.930736 7.192735 6.354901 9.899635 7.007739 42 H 7.641419 10.040518 9.645605 14.019810 10.659512 43 H 6.483965 8.708283 8.626723 13.635164 9.850054 44 H 3.354168 5.081555 4.947935 9.821534 6.066577 45 H 2.562940 3.917245 3.497386 8.054298 4.422339 46 H 2.755920 4.794813 4.180346 8.563367 5.076378 47 H 2.696831 4.495041 4.398522 9.429415 5.584042 48 H 3.437351 5.711745 5.402559 10.237590 6.526048 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398543 0.000000 25 C 2.415493 2.790512 2.408482 1.387004 0.000000 26 C 8.043969 9.095295 9.064655 7.974336 6.757391 27 C 8.753694 9.675562 9.449543 8.246402 7.150934 28 C 10.135479 11.061966 10.819598 9.598906 8.523076 29 C 10.860853 11.886310 11.773400 10.611632 9.455958 30 C 10.304099 11.426240 11.474084 10.408325 9.168026 31 C 8.939525 10.082249 10.184381 9.166557 7.897607 32 H 7.961460 8.409787 8.122278 7.342141 6.832942 33 H 9.074329 10.042567 10.102529 9.204815 8.143701 34 H 5.179025 6.061211 5.892625 4.777438 3.602338 35 H 6.795750 8.068041 8.396390 7.547401 6.171042 36 H 2.926240 4.245353 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346650 9.153985 8.794088 7.535906 6.541445 42 H 11.940593 12.956668 12.818192 11.637402 10.501593 43 H 11.006181 12.180314 12.314490 11.298472 10.026337 44 H 7.009781 8.170383 8.493544 7.737285 6.503292 45 H 5.354430 6.448432 6.740225 6.029009 4.845131 46 H 6.433752 7.419252 7.289247 6.132078 4.900436 47 H 6.785144 7.937638 8.078483 7.110189 5.798225 48 H 7.830448 8.931664 8.923188 7.811660 6.529263 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559445 5.489710 6.288503 7.070865 7.125288 33 H 3.023693 3.474746 3.842853 3.850841 3.438848 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968549 5.018165 4.061895 36 H 7.288570 8.333963 9.611416 10.006658 9.159552 37 H 8.325743 9.173680 10.536568 11.145118 10.464829 38 H 10.067704 10.692657 12.078854 12.871383 12.364733 39 H 8.215994 8.306828 9.612533 10.720259 10.656620 40 H 5.950243 6.228668 7.581883 8.567263 8.372362 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894577 4.944691 4.015157 45 H 3.456323 4.470862 5.686728 6.108037 5.410791 46 H 3.350497 3.703010 4.814118 5.530148 5.300858 47 H 4.011210 4.738132 5.668117 6.001978 5.446021 48 H 2.670073 3.182467 3.949126 4.294570 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418143 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862863 4.853643 0.000000 35 H 2.791647 7.124061 4.752216 3.541861 0.000000 36 H 7.798283 8.806835 8.537967 5.323991 5.198299 37 H 9.082752 8.425516 9.242995 5.706019 6.799959 38 H 11.007760 9.174124 10.884052 7.083648 8.937499 39 H 9.486282 7.381244 9.486243 5.055280 8.092464 40 H 7.157356 6.448628 7.553544 2.814667 5.629195 41 H 3.371398 5.128022 4.042796 3.179069 4.515195 42 H 3.388391 7.834731 4.611975 6.934997 6.025918 43 H 2.133653 7.924408 3.976082 6.558098 4.528857 44 H 2.785125 5.162858 2.717440 3.615214 2.595562 45 H 4.093636 4.587899 3.808330 2.507198 3.089911 46 H 4.294051 7.284416 6.152564 2.665263 3.062199 47 H 4.448211 8.523811 6.767999 3.942104 2.518465 48 H 3.120801 7.771664 5.644186 3.757228 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482343 0.000000 41 H 8.269462 8.879645 10.194109 7.491476 5.571799 42 H 11.069009 12.228260 13.945838 11.707572 9.593792 43 H 9.642465 11.080581 13.085172 11.601520 9.275511 44 H 5.970084 7.005037 8.972181 8.267437 6.075576 45 H 4.825275 5.458146 7.269037 6.604278 4.537391 46 H 5.807174 6.869202 8.447725 6.360305 4.012994 47 H 5.387655 6.975028 8.873122 7.526524 5.129275 48 H 6.709965 8.108912 9.924268 8.078666 5.685094 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941259 4.488311 0.000000 45 H 4.550862 7.162899 6.057595 1.779487 0.000000 46 H 3.532087 6.495016 6.137262 4.755936 4.368286 47 H 4.903766 6.924686 6.030564 4.929584 4.843700 48 H 3.521086 5.198987 4.637149 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2246536902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000057 -0.000021 0.000019 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000004308 -0.000002206 2 9 -0.000001236 -0.000001881 -0.000000549 3 9 0.000001973 0.000004384 0.000001461 4 8 0.000000726 0.000001157 0.000000463 5 7 -0.000003512 0.000001393 0.000001251 6 7 -0.000002494 0.000001850 0.000001812 7 7 -0.000004203 0.000002628 0.000002902 8 7 0.000000579 -0.000001478 -0.000001035 9 7 0.000001105 0.000001683 0.000000257 10 6 -0.000003652 0.000003819 0.000002939 11 6 -0.000003505 0.000001846 0.000002096 12 6 -0.000001965 -0.000000781 0.000000299 13 6 -0.000000255 0.000000400 -0.000000020 14 6 0.000001249 -0.000001676 -0.000000904 15 6 0.000002949 -0.000001103 -0.000001333 16 6 0.000000303 -0.000002179 -0.000001301 17 6 -0.000000040 -0.000003875 -0.000001802 18 6 0.000000587 -0.000002333 -0.000001129 19 6 0.000001401 0.000000823 0.000000432 20 6 0.000000723 -0.000001473 -0.000000784 21 6 -0.000000074 -0.000002242 -0.000001350 22 6 0.000000034 -0.000001424 -0.000000895 23 6 0.000000897 0.000000169 -0.000000180 24 6 0.000001463 0.000001079 -0.000000096 25 6 0.000001352 0.000000218 -0.000000273 26 6 0.000000281 0.000000611 0.000000056 27 6 0.000001038 0.000002188 0.000000819 28 6 0.000000990 0.000002760 0.000001273 29 6 0.000000779 0.000001873 0.000000492 30 6 -0.000000277 0.000000182 0.000000330 31 6 -0.000000336 -0.000000414 0.000000076 32 1 -0.000004148 0.000004279 0.000003316 33 1 -0.000003499 0.000001339 0.000001682 34 1 0.000000701 0.000000936 0.000000184 35 1 0.000000284 -0.000002501 -0.000001386 36 1 -0.000000227 -0.000004940 -0.000002299 37 1 -0.000000910 -0.000003414 -0.000001397 38 1 -0.000000524 -0.000002075 -0.000000775 39 1 0.000002420 0.000002172 0.000000386 40 1 0.000002073 0.000000798 -0.000000269 41 1 0.000001468 0.000003146 0.000001004 42 1 0.000000688 0.000002319 0.000000939 43 1 -0.000000830 -0.000000577 -0.000000077 44 1 -0.000002686 -0.000001218 0.000000022 45 1 -0.000002174 -0.000000780 0.000000386 46 1 0.000003423 -0.000000170 -0.000001217 47 1 0.000003498 -0.000002357 -0.000002219 48 1 0.000003207 -0.000000853 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004940 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000099 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 101 DE= 7.14D-11 DEPred=-2.17D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 Eigenvalues --- 0.00170 0.00275 0.00326 0.00406 0.00678 Eigenvalues --- 0.01011 0.01054 0.01295 0.01499 0.01652 Eigenvalues --- 0.01680 0.01828 0.01936 0.02099 0.02106 Eigenvalues --- 0.02153 0.02162 0.02192 0.02201 0.02203 Eigenvalues --- 0.02209 0.02222 0.02228 0.02230 0.02237 Eigenvalues --- 0.02263 0.02269 0.02287 0.02296 0.02478 Eigenvalues --- 0.02489 0.02817 0.02937 0.03595 0.04610 Eigenvalues --- 0.04967 0.05176 0.05343 0.05552 0.05592 Eigenvalues --- 0.05686 0.05983 0.06496 0.07023 0.07272 Eigenvalues --- 0.08062 0.08224 0.08645 0.09548 0.12783 Eigenvalues --- 0.14954 0.15396 0.15878 0.15964 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16016 Eigenvalues --- 0.16025 0.16048 0.16121 0.16817 0.17598 Eigenvalues --- 0.18873 0.19772 0.21922 0.22013 0.22201 Eigenvalues --- 0.22754 0.22997 0.23436 0.23752 0.24169 Eigenvalues --- 0.24626 0.24843 0.24941 0.24970 0.25001 Eigenvalues --- 0.25261 0.25900 0.26143 0.27498 0.28362 Eigenvalues --- 0.29110 0.29610 0.30137 0.31373 0.32540 Eigenvalues --- 0.33145 0.33560 0.33811 0.34542 0.34617 Eigenvalues --- 0.34718 0.34808 0.35025 0.35396 0.35489 Eigenvalues --- 0.35517 0.35548 0.35576 0.35608 0.35761 Eigenvalues --- 0.35903 0.35931 0.36179 0.36459 0.37321 Eigenvalues --- 0.38994 0.39431 0.40498 0.42520 0.43068 Eigenvalues --- 0.43269 0.44284 0.45821 0.46011 0.46679 Eigenvalues --- 0.46956 0.47188 0.47671 0.47813 0.47985 Eigenvalues --- 0.48605 0.49082 0.50448 0.50904 0.52750 Eigenvalues --- 0.53672 0.54014 0.54804 0.57333 0.59865 Eigenvalues --- 0.64997 0.67162 1.30281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.27536941D-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: 0.43657 0.56343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 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0.00000 -0.00035 D98 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 0.00000 -0.00000 -0.00000 -0.00000 0.00384 D101 -3.10695 0.00000 0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.795913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964126 7.929900 6.648865 2 9 0 -2.037565 10.789944 2.893233 3 9 0 2.327133 9.578281 -0.075648 4 8 0 1.106919 8.410586 4.411564 5 7 0 1.141268 11.148661 5.065996 6 7 0 2.166220 10.869288 5.895489 7 7 0 2.746628 12.497974 4.439407 8 7 0 -0.478320 7.356339 6.487915 9 7 0 3.707275 4.247074 12.059657 10 6 0 3.101882 11.703081 5.483588 11 6 0 1.508011 12.114914 4.202017 12 6 0 -0.087005 10.386175 5.128834 13 6 0 -0.047948 9.169271 4.169090 14 6 0 -1.327993 8.296892 4.356258 15 6 0 -1.292885 7.067521 3.438559 16 6 0 -1.457412 7.850991 5.789331 17 6 0 -2.195859 7.247628 8.025634 18 6 0 -0.874421 7.014059 7.765966 19 6 0 2.936634 4.718721 11.336204 20 6 0 0.109126 6.433435 8.698339 21 6 0 -0.140614 6.390738 10.075610 22 6 0 0.781068 5.827122 10.943563 23 6 0 1.976457 5.303336 10.438322 24 6 0 2.241967 5.350227 9.066014 25 6 0 1.311255 5.912895 8.205224 26 6 0 0.046134 9.669476 2.732559 27 6 0 1.161510 9.374757 1.949899 28 6 0 1.245194 9.874599 0.659131 29 6 0 0.256637 10.669368 0.100962 30 6 0 -0.860704 10.970374 0.873281 31 6 0 -0.943753 10.468664 2.161028 32 1 0 4.072739 11.744230 5.955791 33 1 0 0.845877 12.498928 3.437809 34 1 0 1.017193 8.018936 5.297462 35 1 0 -2.197836 8.911696 4.109466 36 1 0 -2.752772 7.038179 8.926550 37 1 0 -1.053535 6.817904 10.477049 38 1 0 0.587997 5.797025 12.009904 39 1 0 3.171681 4.944667 8.683189 40 1 0 1.506370 5.947828 7.139673 41 1 0 1.959979 8.766584 2.354903 42 1 0 0.366801 11.039899 -0.910997 43 1 0 -1.666936 11.587401 0.494322 44 1 0 -0.928732 11.038032 4.887292 45 1 0 -0.183381 10.043576 6.160903 46 1 0 -0.398673 6.477196 3.647641 47 1 0 -2.175093 6.444810 3.602895 48 1 0 -1.273748 7.373828 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810731 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670116 4.225453 4.794528 0.000000 5 N 5.451619 3.867112 5.505350 2.815407 0.000000 6 N 5.960539 5.166396 6.111225 3.060942 1.347826 7 N 7.639484 5.310040 5.393172 4.404107 2.188708 8 N 2.556190 5.209858 7.475825 2.817029 4.361952 9 N 9.345986 12.642612 13.326372 9.087905 10.155175 10 C 7.238177 5.827321 6.001676 3.996202 2.079849 11 C 6.595560 4.004943 5.040227 3.731867 1.347073 12 C 4.076961 2.994266 5.793737 2.417206 1.447061 13 C 4.023608 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720592 3.835148 5.635432 2.917125 5.022883 16 C 1.736436 4.166701 7.190569 2.964318 4.260396 17 C 1.717912 6.238156 9.566618 5.032129 5.925701 18 C 2.540383 6.273255 8.849638 4.138600 5.333645 19 C 8.191568 11.527626 12.418422 8.057815 9.158765 20 C 3.985552 7.568798 9.580838 4.825055 6.040909 21 C 4.699342 8.633538 10.922374 6.141462 7.026897 22 C 6.073926 9.868237 11.742424 7.031890 7.936895 23 C 6.757824 10.155964 11.355250 6.836148 7.982935 24 C 6.292910 9.274057 10.072422 5.684896 7.129762 25 C 4.976890 7.950939 9.112623 4.546655 6.107118 26 C 5.236912 2.371300 3.619019 2.351410 2.971908 27 C 6.417848 3.623081 2.345834 2.644315 3.585695 28 C 7.574770 4.074994 1.341006 4.030286 4.588518 29 C 7.794424 3.615893 2.347044 4.940280 5.065951 30 C 6.857568 2.344731 3.605647 4.789937 4.649574 31 C 5.537861 1.354906 4.061304 3.675030 3.639855 32 H 8.034110 6.901141 6.642043 4.721643 3.120891 33 H 6.760401 3.395795 4.802986 4.210805 2.135760 34 H 4.205368 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243372 6.199585 3.356156 4.131413 36 H 2.455134 7.140600 10.644112 6.096377 6.852990 37 H 4.420620 8.617405 11.419633 6.632821 7.269945 38 H 6.775505 10.720844 12.782139 8.052004 8.784303 39 H 7.120267 9.737920 9.944891 5.875595 7.462988 40 H 4.914756 7.351041 8.118787 3.696934 5.610891 41 H 6.586726 4.512665 2.588674 2.254839 3.700622 42 H 8.827156 4.507285 2.583996 5.982534 6.027941 43 H 7.275879 2.555011 4.507107 5.755971 5.383188 44 H 4.111746 2.295066 6.112471 3.357627 2.080642 45 H 3.526794 3.830500 6.738973 2.718772 2.043215 46 H 4.207047 4.674921 5.559642 2.566784 5.119154 47 H 3.479367 4.404851 6.604571 3.910220 5.938444 48 H 4.615481 3.536423 4.889422 3.290635 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436820 6.405707 0.000000 9 N 9.177447 11.272462 7.630926 0.000000 10 C 1.319218 1.359549 5.720199 9.960081 0.000000 11 C 2.202878 1.318052 5.640468 11.334997 2.086254 12 C 2.428617 3.600622 3.343671 10.006069 3.468298 13 C 3.282232 4.354651 2.974709 10.029495 4.250826 14 C 4.603909 5.853079 2.480029 10.054715 5.700595 15 C 5.696959 6.841723 3.169464 10.357598 6.707051 16 C 4.717213 6.410202 1.300509 8.887024 5.976557 17 C 6.056540 8.053281 2.307887 7.753944 7.374220 18 C 5.254234 7.365549 1.381110 6.861773 6.557984 19 C 8.247690 10.398014 6.490366 1.157463 9.113820 20 C 5.635991 7.865974 2.466337 5.387514 6.860056 21 C 6.546167 8.797800 3.730682 4.830940 7.734432 22 C 7.268090 9.521961 4.876203 3.507834 8.350113 23 C 7.187013 9.399093 5.083942 2.596179 8.171456 24 C 6.365375 8.529388 4.251004 3.510836 7.343839 25 C 5.534589 7.720423 2.869714 4.834514 6.643786 26 C 3.992298 4.266896 4.441662 11.393031 4.587080 27 C 4.337136 4.297061 5.230358 11.618144 4.655437 28 C 5.408987 4.840133 6.579275 12.950014 5.483249 29 C 6.104344 5.325970 7.232531 14.005825 6.175487 30 C 5.864730 5.297514 6.688167 13.827660 6.123224 31 C 4.876333 4.788321 5.350247 12.582650 5.378694 32 H 2.098565 2.150842 6.344201 9.674610 1.080385 33 H 3.230979 2.148501 6.123958 12.272610 3.147721 34 H 3.130879 4.877395 2.023060 8.196997 4.237156 35 H 5.105588 6.117023 3.321580 10.946898 6.145490 36 H 6.932619 8.954731 3.349821 7.703170 8.239676 37 H 6.911673 9.119076 4.066199 5.637298 8.128167 38 H 8.099674 10.338028 5.836168 3.483492 9.153901 39 H 6.624451 8.674260 4.894680 3.489131 7.477865 40 H 5.119000 7.192641 2.519461 5.651795 6.197678 41 H 4.123063 4.345946 5.001588 10.847178 4.440228 42 H 7.042391 6.034599 8.308233 15.017959 6.986501 43 H 6.661935 5.989356 7.432217 14.714602 6.902738 44 H 3.259396 3.979987 4.039768 10.911117 4.128402 45 H 2.504570 4.191965 2.723081 9.139580 3.742414 46 H 5.560753 6.838829 2.974289 9.622592 6.552439 47 H 6.609008 7.846265 3.468899 10.533239 7.683285 48 H 6.028146 6.827845 4.174223 11.317475 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331501 1.550319 0.000000 14 C 4.758571 2.549907 1.560318 0.000000 15 C 5.822719 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956591 2.519848 1.506411 2.483349 17 C 7.213125 4.763318 4.814475 3.913882 4.678574 18 C 6.663065 4.352661 4.273818 3.671171 4.347921 19 C 10.375031 8.932742 8.948891 8.928046 9.261668 20 C 7.379226 5.329539 5.293729 4.938770 5.480235 21 C 8.365599 6.359008 6.528079 6.144451 6.770244 22 C 9.247335 7.439730 7.599389 7.344418 7.884475 23 C 9.247082 7.634382 7.638517 7.541370 7.924495 24 C 8.364098 6.803401 6.618812 6.603729 6.863856 25 C 7.384403 5.606205 5.361137 5.240573 5.552999 26 C 3.205707 2.504700 1.524034 2.531524 3.010246 27 C 3.563785 3.561936 2.535709 3.626291 3.682866 28 C 4.200015 4.691984 3.806509 4.772756 4.695397 29 C 4.524842 5.047553 4.346576 5.123206 5.149163 30 C 4.242790 4.364588 3.842772 4.415540 4.690384 31 C 3.589836 3.090096 2.554055 3.111795 3.649898 32 H 3.129051 4.453273 5.177139 6.603828 7.549701 33 H 1.081621 2.862439 3.524246 4.819373 5.837335 34 H 4.268247 2.617539 1.931585 2.542247 3.114028 35 H 4.899231 2.769261 2.166084 1.093398 2.161026 36 H 8.139331 5.721716 5.872909 4.949942 5.678924 37 H 8.602084 6.501549 6.806650 6.302921 7.046980 38 H 10.085893 8.298497 8.558904 8.276391 8.866782 39 H 8.617489 7.270658 6.970679 7.085676 7.207287 40 H 6.831015 5.126523 4.649512 4.615096 4.773655 41 H 3.850639 3.808925 2.735909 3.877730 3.826519 42 H 5.347984 6.092032 5.429415 6.175790 6.119884 43 H 4.909742 5.041610 4.687472 5.084966 5.407195 44 H 2.750816 1.091679 2.187204 2.820506 4.242215 45 H 3.314888 1.091709 2.179466 2.760033 4.183188 46 H 5.977176 4.191800 2.764450 2.162653 1.091702 47 H 6.787803 4.714123 3.502572 2.171484 1.092275 48 H 5.787806 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937288 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724372 1.399728 26 C 3.861528 6.237671 5.764881 10.338650 6.787228 27 C 4.890997 7.260246 6.598829 10.626969 7.436419 28 C 6.141500 8.544425 7.948746 11.976809 8.818227 29 C 6.575618 8.973488 8.566964 12.993201 9.585394 30 C 5.852705 8.172982 7.947435 12.766194 9.097028 31 C 4.503403 6.807088 6.584408 11.502309 7.754228 32 H 6.765175 7.987428 7.079946 8.921735 7.171913 33 H 5.695446 7.607657 7.195565 11.282178 8.062641 34 H 2.528599 4.285038 3.268255 7.144374 3.860617 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599671 2.933983 37 H 4.817166 2.738430 2.724065 4.589790 2.159492 38 H 6.862799 5.072328 4.650898 2.670713 3.405995 39 H 6.184629 5.877626 4.636229 2.672974 3.405275 40 H 3.772195 4.022550 2.682770 4.600787 2.148847 41 H 4.930737 7.192734 6.354901 9.899638 7.007740 42 H 7.641418 10.040514 9.645605 14.019817 10.659514 43 H 6.483963 8.708275 8.626723 13.635177 9.850059 44 H 3.354162 5.081532 4.947936 9.821569 6.066592 45 H 2.562938 3.917221 3.497390 8.054335 4.422359 46 H 2.755917 4.794817 4.180330 8.563324 5.076350 47 H 2.696834 4.495061 4.398517 9.429380 5.584025 48 H 3.437352 5.711754 5.402552 10.237558 6.526030 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043967 9.095296 9.064663 7.974350 6.757403 27 C 8.753690 9.675559 9.449547 8.246413 7.150944 28 C 10.135474 11.061963 10.819601 9.598916 8.523085 29 C 10.860852 11.886310 11.773406 10.611642 9.455967 30 C 10.304099 11.426243 11.474093 10.408337 9.168036 31 C 8.939526 10.082253 10.184392 9.166571 7.897619 32 H 7.961478 8.409824 8.122351 7.342240 6.833023 33 H 9.074335 10.042586 10.102571 9.204873 8.143749 34 H 5.179020 6.061209 5.892632 4.777453 3.602355 35 H 6.795754 8.068045 8.396393 7.547402 6.171042 36 H 2.926241 4.245353 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346644 9.153980 8.794090 7.535916 6.541455 42 H 11.940591 12.956668 12.818197 11.637412 10.501602 43 H 11.006182 12.180319 12.314501 11.298485 10.026347 44 H 7.009787 8.170399 8.493574 7.737323 6.503325 45 H 5.354436 6.448448 6.740259 6.029055 4.845174 46 H 6.433729 7.419223 7.289208 6.132031 4.900393 47 H 6.785136 7.937621 8.078453 7.110148 5.798188 48 H 7.830435 8.931645 8.923158 7.811624 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559441 5.489702 6.288493 7.070855 7.125280 33 H 3.023700 3.474758 3.842864 3.850849 3.438851 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288562 8.333958 9.611412 10.006652 9.159543 37 H 8.325735 9.173670 10.536558 11.145112 10.464824 38 H 10.067703 10.692652 12.078848 12.871381 12.364734 39 H 8.216012 8.306845 9.612548 10.720275 10.656637 40 H 5.950261 6.228686 7.581897 8.567276 8.372376 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894576 4.944691 4.015157 45 H 3.456324 4.470862 5.686728 6.108038 5.410792 46 H 3.350505 3.703020 4.814129 5.530160 5.300867 47 H 4.011210 4.738133 5.668118 6.001978 5.446020 48 H 2.670072 3.182464 3.949125 4.294573 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418137 0.000000 33 H 2.992476 4.162024 0.000000 34 H 4.436631 4.862877 4.853657 0.000000 35 H 2.791645 7.124063 4.752214 3.541860 0.000000 36 H 7.798273 8.806811 8.537935 5.323984 5.198300 37 H 9.082747 8.425506 9.242981 5.706007 6.799964 38 H 11.007762 9.174146 10.884063 7.083642 8.937504 39 H 9.486301 7.381372 9.486318 5.055303 8.092464 40 H 7.157371 6.448729 7.553606 2.814698 5.629193 41 H 3.371398 5.128014 4.042808 3.179069 4.515194 42 H 3.388392 7.834720 4.611983 6.934997 6.025915 43 H 2.133653 7.924400 3.976082 6.558098 4.528853 44 H 2.785125 5.162859 2.717435 3.615218 2.595562 45 H 4.093637 4.587903 3.808329 2.507205 3.089915 46 H 4.294059 7.284417 6.152575 2.665249 3.062199 47 H 4.448210 8.523812 6.768002 3.942096 2.518463 48 H 3.120807 7.771657 5.644192 3.757212 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288176 4.957762 4.297554 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269459 8.879633 10.194100 7.491493 5.571819 42 H 11.069003 12.228253 13.945836 11.707587 9.593804 43 H 9.642454 11.080578 13.085175 11.601537 9.275524 44 H 5.970054 7.005030 8.972192 8.267485 6.075616 45 H 4.825244 5.458135 7.269046 6.604334 4.537444 46 H 5.807183 6.869188 8.447698 6.360253 4.012942 47 H 5.387681 6.975033 8.873111 7.526473 5.129226 48 H 6.709979 8.108908 9.924252 8.078622 5.685055 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941259 4.488311 0.000000 45 H 4.550862 7.162899 6.057597 1.779487 0.000000 46 H 3.532097 6.495027 6.137271 4.755935 4.368284 47 H 4.903768 6.924686 6.030562 4.929582 4.843701 48 H 3.521080 5.198990 4.637156 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242423996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000031 0.000014 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000004357 -0.000002129 2 9 -0.000001198 -0.000001901 -0.000000551 3 9 0.000001904 0.000004367 0.000001556 4 8 0.000000763 0.000001344 0.000000422 5 7 -0.000002979 0.000001026 0.000001464 6 7 -0.000003033 0.000002092 0.000001985 7 7 -0.000004156 0.000003126 0.000002886 8 7 0.000000817 -0.000001302 -0.000000936 9 7 0.000001236 0.000001658 0.000000392 10 6 -0.000003797 0.000003329 0.000002646 11 6 -0.000003311 0.000001925 0.000001935 12 6 -0.000001956 -0.000000372 0.000000385 13 6 -0.000000009 -0.000000021 -0.000000051 14 6 0.000000856 -0.000001617 -0.000001026 15 6 0.000002900 -0.000001181 -0.000001441 16 6 0.000000579 -0.000002245 -0.000001283 17 6 -0.000000015 -0.000003921 -0.000001944 18 6 0.000000486 -0.000002278 -0.000001237 19 6 0.000001161 0.000000936 0.000000193 20 6 0.000000605 -0.000001429 -0.000000873 21 6 -0.000000136 -0.000002250 -0.000001037 22 6 -0.000000026 -0.000001428 -0.000000747 23 6 0.000000969 0.000000141 -0.000000239 24 6 0.000001684 0.000000985 -0.000000021 25 6 0.000001513 0.000000189 -0.000000375 26 6 0.000000192 0.000000645 0.000000240 27 6 0.000001002 0.000002236 0.000000792 28 6 0.000001268 0.000002773 0.000000987 29 6 0.000000535 0.000001859 0.000000730 30 6 -0.000000263 0.000000232 0.000000211 31 6 -0.000000413 -0.000000329 -0.000000028 32 1 -0.000004148 0.000004255 0.000003312 33 1 -0.000003590 0.000001334 0.000001688 34 1 0.000000691 0.000000851 0.000000255 35 1 0.000000321 -0.000002521 -0.000001334 36 1 -0.000000251 -0.000004924 -0.000002322 37 1 -0.000000892 -0.000003473 -0.000001414 38 1 -0.000000562 -0.000002075 -0.000000818 39 1 0.000002394 0.000002225 0.000000355 40 1 0.000002090 0.000000800 -0.000000261 41 1 0.000001517 0.000003041 0.000001033 42 1 0.000000709 0.000002330 0.000000916 43 1 -0.000000753 -0.000000586 -0.000000057 44 1 -0.000002712 -0.000001258 0.000000160 45 1 -0.000002194 -0.000000910 0.000000294 46 1 0.000003469 -0.000000219 -0.000001167 47 1 0.000003559 -0.000002302 -0.000002204 48 1 0.000003149 -0.000000799 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000042 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 102 DE= -4.68D-11 DEPred=-2.80D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00101 0.00292 0.00333 0.00401 0.00679 Eigenvalues --- 0.01004 0.01098 0.01295 0.01491 0.01644 Eigenvalues --- 0.01666 0.01824 0.01934 0.02097 0.02103 Eigenvalues --- 0.02152 0.02162 0.02192 0.02199 0.02204 Eigenvalues --- 0.02209 0.02221 0.02229 0.02231 0.02237 Eigenvalues --- 0.02262 0.02266 0.02287 0.02301 0.02478 Eigenvalues --- 0.02494 0.02814 0.02944 0.03600 0.04607 Eigenvalues --- 0.04972 0.05075 0.05346 0.05565 0.05579 Eigenvalues --- 0.05685 0.05994 0.06509 0.07068 0.07497 Eigenvalues --- 0.08138 0.08218 0.08681 0.09532 0.12798 Eigenvalues --- 0.15173 0.15413 0.15884 0.15971 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16030 0.16064 0.16150 0.16847 0.17628 Eigenvalues --- 0.18872 0.19981 0.21975 0.22029 0.22126 Eigenvalues --- 0.22785 0.23019 0.23413 0.23734 0.24264 Eigenvalues --- 0.24634 0.24846 0.24955 0.24976 0.25002 Eigenvalues --- 0.25307 0.25908 0.26257 0.27589 0.28380 Eigenvalues --- 0.29120 0.29620 0.30212 0.31445 0.32752 Eigenvalues --- 0.33316 0.33646 0.34222 0.34557 0.34629 Eigenvalues --- 0.34775 0.34881 0.35049 0.35410 0.35492 Eigenvalues --- 0.35529 0.35547 0.35589 0.35628 0.35771 Eigenvalues --- 0.35926 0.35977 0.36277 0.36770 0.37388 Eigenvalues --- 0.38871 0.39594 0.40570 0.42535 0.43068 Eigenvalues --- 0.43252 0.44440 0.45822 0.46040 0.46690 Eigenvalues --- 0.46993 0.47249 0.47679 0.47832 0.48024 Eigenvalues --- 0.48741 0.49254 0.50398 0.50908 0.53089 Eigenvalues --- 0.53703 0.54003 0.54750 0.57486 0.60043 Eigenvalues --- 0.65074 0.68587 1.30411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.28697259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63485 0.36515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90733 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 -0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 0.00000 -0.00000 1.91101 A32 1.88895 0.00000 -0.00000 0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 0.00000 1.89767 A38 1.89484 0.00000 -0.00000 0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 -0.00000 0.00000 -0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 0.00000 2.16388 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 0.00000 2.08457 A47 2.20446 0.00000 -0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 -0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 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 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.248941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964130 7.929893 6.648865 2 9 0 -2.037567 10.789947 2.893232 3 9 0 2.327127 9.578270 -0.075650 4 8 0 1.106916 8.410591 4.411566 5 7 0 1.141271 11.148660 5.065998 6 7 0 2.166211 10.869294 5.895509 7 7 0 2.746650 12.497951 4.439407 8 7 0 -0.478321 7.356345 6.487917 9 7 0 3.707283 4.247084 12.059654 10 6 0 3.101884 11.703073 5.483606 11 6 0 1.508033 12.114896 4.202007 12 6 0 -0.087006 10.386182 5.128832 13 6 0 -0.047951 9.169275 4.169090 14 6 0 -1.327997 8.296898 4.356261 15 6 0 -1.292893 7.067528 3.438560 16 6 0 -1.457415 7.850995 5.789332 17 6 0 -2.195862 7.247620 8.025633 18 6 0 -0.874422 7.014059 7.765966 19 6 0 2.936641 4.718729 11.336202 20 6 0 0.109127 6.433437 8.698338 21 6 0 -0.140621 6.390721 10.075607 22 6 0 0.781063 5.827107 10.943559 23 6 0 1.976462 5.303342 10.438320 24 6 0 2.241978 5.350251 9.066014 25 6 0 1.311264 5.912916 8.205224 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161505 9.374753 1.949898 28 6 0 1.245189 9.874592 0.659129 29 6 0 0.256634 10.669363 0.100959 30 6 0 -0.860706 10.970373 0.873279 31 6 0 -0.943755 10.468665 2.161027 32 1 0 4.072735 11.744223 5.955821 33 1 0 0.845911 12.498901 3.437783 34 1 0 1.017189 8.018941 5.297465 35 1 0 -2.197840 8.911704 4.109471 36 1 0 -2.752776 7.038165 8.926547 37 1 0 -1.053550 6.817871 10.477046 38 1 0 0.587986 5.796996 12.009899 39 1 0 3.171700 4.944706 8.683189 40 1 0 1.506385 5.947863 7.139675 41 1 0 1.959973 8.766579 2.354903 42 1 0 0.366797 11.039892 -0.911000 43 1 0 -1.666937 11.587400 0.494319 44 1 0 -0.928729 11.038042 4.887286 45 1 0 -0.183387 10.043584 6.160901 46 1 0 -0.398680 6.477203 3.647637 47 1 0 -2.175100 6.444817 3.602899 48 1 0 -1.273760 7.373836 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810739 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670116 4.225452 4.794529 0.000000 5 N 5.451628 3.867117 5.505355 2.815402 0.000000 6 N 5.960538 5.166401 6.111250 3.060950 1.347826 7 N 7.639493 5.310052 5.393170 4.404091 2.188708 8 N 2.556190 5.209859 7.475821 2.817027 4.361947 9 N 9.345987 12.642612 13.326364 9.087901 10.155166 10 C 7.238179 5.827331 6.001697 3.996199 2.079849 11 C 6.595574 4.004954 5.040212 3.731847 1.347073 12 C 4.076971 2.994264 5.793738 2.417205 1.447061 13 C 4.023612 2.865827 4.881198 1.402895 2.477228 14 C 2.840362 2.976447 5.885888 2.438193 3.838432 15 C 3.720586 3.835144 5.635428 2.917129 5.022883 16 C 1.736436 4.166703 7.190567 2.964317 4.260396 17 C 1.717912 6.238163 9.566616 5.032128 5.925708 18 C 2.540383 6.273258 8.849635 4.138598 5.333646 19 C 8.191569 11.527626 12.418415 8.057811 9.158757 20 C 3.985553 7.568800 9.580834 4.825052 6.040906 21 C 4.699342 8.633545 10.922375 6.141464 7.026907 22 C 6.073926 9.868243 11.742424 7.031891 7.936901 23 C 6.757824 10.155964 11.355244 6.836144 7.982928 24 C 6.292911 9.274052 10.072409 5.684886 7.129743 25 C 4.976891 7.950935 9.112611 4.546645 6.107099 26 C 5.236915 2.371300 3.619019 2.351410 2.971912 27 C 6.417848 3.623081 2.345834 2.644315 3.585699 28 C 7.574771 4.074994 1.341005 4.030286 4.588523 29 C 7.794426 3.615893 2.347044 4.940280 5.065957 30 C 6.857572 2.344731 3.605647 4.789937 4.649580 31 C 5.537866 1.354906 4.061305 3.675030 3.639860 32 H 8.034108 6.901150 6.642074 4.721643 3.120891 33 H 6.760421 3.395807 4.802947 4.210779 2.135760 34 H 4.205366 4.773923 5.746113 0.972757 3.140719 35 H 2.828370 2.243373 6.199586 3.356156 4.131413 36 H 2.455134 7.140607 10.644111 6.096377 6.852999 37 H 4.420620 8.617419 11.419640 6.632828 7.269966 38 H 6.775505 10.720854 12.782142 8.052008 8.784315 39 H 7.120268 9.737910 9.944873 5.875581 7.462959 40 H 4.914758 7.351031 8.118768 3.696915 5.610859 41 H 6.586725 4.512665 2.588674 2.254840 3.700625 42 H 8.827158 4.507285 2.583996 5.982534 6.027947 43 H 7.275885 2.555011 4.507107 5.755971 5.383194 44 H 4.111764 2.295064 6.112468 3.357627 2.080643 45 H 3.526802 3.830496 6.738974 2.718772 2.043214 46 H 4.207043 4.674916 5.559632 2.566787 5.119152 47 H 3.479357 4.404849 6.604567 3.910222 5.938444 48 H 4.615475 3.536416 4.889420 3.290642 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436812 6.405696 0.000000 9 N 9.177432 11.272434 7.630927 0.000000 10 C 1.319218 1.359549 5.720187 9.960054 0.000000 11 C 2.202878 1.318052 5.640460 11.334980 2.086254 12 C 2.428616 3.600623 3.343673 10.006070 3.468297 13 C 3.282239 4.354646 2.974708 10.029494 4.250828 14 C 4.603910 5.853076 2.480030 10.054715 5.700594 15 C 5.696966 6.841717 3.169467 10.357602 6.707052 16 C 4.717209 6.410199 1.300509 8.887025 5.976552 17 C 6.056536 8.053286 2.307886 7.753945 7.374217 18 C 5.254226 7.365543 1.381110 6.861773 6.557974 19 C 8.247676 10.397989 6.490366 1.157463 9.113794 20 C 5.635980 7.865962 2.466337 5.387514 6.860041 21 C 6.546168 8.797803 3.730683 4.830940 7.734429 22 C 7.268087 9.521958 4.876204 3.507834 8.350106 23 C 7.187000 9.399072 5.083942 2.596179 8.171433 24 C 6.365350 8.529349 4.251003 3.510837 7.343802 25 C 5.534564 7.720388 2.869712 4.834514 6.643752 26 C 3.992313 4.266896 4.441660 11.393028 4.587091 27 C 4.337157 4.297058 5.230355 11.618138 4.655452 28 C 5.409010 4.840134 6.579272 12.950009 5.483269 29 C 6.104364 5.325978 7.232528 14.005821 6.175507 30 C 5.864745 5.297526 6.688166 13.827658 6.123241 31 C 4.876345 4.788330 5.350246 12.582648 5.378707 32 H 2.098565 2.150842 6.344187 9.674576 1.080385 33 H 3.230979 2.148501 6.123952 12.272595 3.147721 34 H 3.130881 4.877379 2.023056 8.196994 4.237148 35 H 5.105588 6.117025 3.321580 10.946898 6.145491 36 H 6.932616 8.954739 3.349821 7.703172 8.239675 37 H 6.911683 9.119096 4.066201 5.637297 8.128177 38 H 8.099677 10.338035 5.836169 3.483492 9.153902 39 H 6.624417 8.674206 4.894678 3.489132 7.477815 40 H 5.118965 7.192591 2.519458 5.651795 6.197630 41 H 4.123086 4.345935 5.001584 10.847171 4.440241 42 H 7.042411 6.034608 8.308231 15.017954 6.986522 43 H 6.661948 5.989372 7.432217 14.714600 6.902755 44 H 3.259393 3.979993 4.039774 10.911122 4.128403 45 H 2.504563 4.191965 2.723083 9.139585 3.742410 46 H 5.560761 6.838816 2.974294 9.622598 6.552439 47 H 6.609012 7.846260 3.468901 10.533241 7.683285 48 H 6.028158 6.827842 4.174225 11.317480 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956594 2.519848 1.506411 2.483348 17 C 7.213136 4.763328 4.814478 3.913881 4.678570 18 C 6.663065 4.352667 4.273819 3.671171 4.347921 19 C 10.375015 8.932743 8.948890 8.928046 9.261671 20 C 7.379221 5.329543 5.293729 4.938770 5.480237 21 C 8.365609 6.359022 6.528085 6.144453 6.770243 22 C 9.247340 7.439742 7.599394 7.344420 7.884475 23 C 9.247069 7.634384 7.638516 7.541371 7.924498 24 C 8.364069 6.803394 6.618806 6.603729 6.863861 25 C 7.384376 5.606198 5.361130 5.240572 5.553004 26 C 3.205700 2.504700 1.524033 2.531523 3.010243 27 C 3.563771 3.561937 2.535709 3.626289 3.682862 28 C 4.200004 4.691984 3.806509 4.772755 4.695393 29 C 4.524838 5.047552 4.346576 5.123205 5.149158 30 C 4.242793 4.364587 3.842772 4.415539 4.690379 31 C 3.589838 3.090095 2.554055 3.111794 3.649893 32 H 3.129051 4.453272 5.177143 6.603828 7.549705 33 H 1.081621 2.862441 3.524232 4.819368 5.837320 34 H 4.268231 2.617539 1.931585 2.542247 3.114032 35 H 4.899234 2.769260 2.166084 1.093398 2.161027 36 H 8.139346 5.721728 5.872912 4.949941 5.678918 37 H 8.602109 6.501572 6.806661 6.302924 7.046977 38 H 10.085907 8.298513 8.558912 8.276393 8.866781 39 H 8.617447 7.270644 6.970669 7.085673 7.207294 40 H 6.830973 5.126506 4.649498 4.615093 4.773663 41 H 3.850619 3.808927 2.735909 3.877729 3.826517 42 H 5.347980 6.092031 5.429414 6.175789 6.119879 43 H 4.909750 5.041609 4.687472 5.084966 5.407191 44 H 2.750824 1.091679 2.187205 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760031 4.183188 46 H 5.977162 4.191801 2.764449 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787797 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399727 26 C 3.861527 6.237673 5.764881 10.338648 6.787227 27 C 4.890996 7.260246 6.598828 10.626964 7.436416 28 C 6.141498 8.544425 7.948744 11.976804 8.818224 29 C 6.575618 8.973489 8.566963 12.993196 9.585392 30 C 5.852705 8.172986 7.947436 12.766192 9.097028 31 C 4.503403 6.807092 6.584410 11.502307 7.754229 32 H 6.765168 7.987420 7.079932 8.921703 7.171892 33 H 5.695448 7.607674 7.195569 11.282165 8.062639 34 H 2.528596 4.285035 3.268252 7.144371 3.860613 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738428 2.724065 4.589790 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682771 4.600787 2.148847 41 H 4.930735 7.192731 6.354898 9.899632 7.007736 42 H 7.641418 10.040515 9.645605 14.019813 10.659512 43 H 6.483964 8.708280 8.626725 13.635175 9.850060 44 H 3.354171 5.081549 4.947948 9.821574 6.066601 45 H 2.562939 3.917231 3.497397 8.054340 4.422365 46 H 2.755918 4.794815 4.180332 8.563331 5.076354 47 H 2.696832 4.495052 4.398514 9.429383 5.584024 48 H 3.437351 5.711750 5.402552 10.237562 6.526032 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095299 9.064661 7.974342 6.757395 27 C 8.753693 9.675561 9.449543 8.246402 7.150934 28 C 10.135477 11.061964 10.819597 9.598905 8.523075 29 C 10.860856 11.886313 11.773403 10.611633 9.455958 30 C 10.304105 11.426247 11.474091 10.408330 9.168028 31 C 8.939532 10.082258 10.184391 9.166565 7.897612 32 H 7.961469 8.409810 8.122322 7.342196 6.832984 33 H 9.074350 10.042595 10.102561 9.204846 8.143724 34 H 5.179022 6.061210 5.892629 4.777445 3.602344 35 H 6.795755 8.068046 8.396393 7.547401 6.171040 36 H 2.926239 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794085 7.535904 6.541443 42 H 11.940595 12.956670 12.818194 11.637402 10.501592 43 H 11.006189 12.180325 12.314500 11.298478 10.026341 44 H 7.009806 8.170415 8.493580 7.737320 6.503322 45 H 5.354453 6.448462 6.740264 6.029051 4.845168 46 H 6.433730 7.419225 7.289213 6.132040 4.900402 47 H 6.785130 7.937617 8.078454 7.110154 5.798195 48 H 7.830435 8.931646 8.923162 7.811630 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489724 6.288520 7.070881 7.125301 33 H 3.023679 3.474724 3.842830 3.850825 3.438841 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061894 36 H 7.288564 8.333958 9.611412 10.006654 9.159547 37 H 8.325746 9.173678 10.536567 11.145122 10.464836 38 H 10.067710 10.692656 12.078853 12.871387 12.364742 39 H 8.216000 8.306829 9.612532 10.720260 10.656625 40 H 5.950247 6.228668 7.581880 8.567261 8.372362 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944687 4.015154 45 H 3.456324 4.470864 5.686729 6.108037 5.410790 46 H 3.350498 3.703012 4.814119 5.530150 5.300859 47 H 4.011208 4.738130 5.668114 6.001974 5.446018 48 H 2.670070 3.182463 3.949122 4.294568 3.925149 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862872 4.853637 0.000000 35 H 2.791646 7.124063 4.752217 3.541859 0.000000 36 H 7.798278 8.806803 8.537957 5.323982 5.198300 37 H 9.082759 8.425510 9.243012 5.706013 6.799967 38 H 11.007770 9.174140 10.884082 7.083645 8.937505 39 H 9.486289 7.381316 9.486276 5.055291 8.092461 40 H 7.157358 6.448679 7.553564 2.814679 5.629190 41 H 3.371398 5.128034 4.042771 3.179069 4.515194 42 H 3.388392 7.834749 4.611960 6.934998 6.025917 43 H 2.133653 7.924420 3.976082 6.558098 4.528855 44 H 2.785122 5.162858 2.717447 3.615219 2.595563 45 H 4.093635 4.587897 3.808334 2.507206 3.089910 46 H 4.294052 7.284420 6.152553 2.665254 3.062199 47 H 4.448208 8.523813 6.767992 3.942097 2.518465 48 H 3.120801 7.771667 5.644173 3.757218 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879639 10.194103 7.491475 5.571800 42 H 11.069005 12.228264 13.945842 11.707571 9.593789 43 H 9.642460 11.080591 13.085184 11.601525 9.275512 44 H 5.970074 7.005058 8.972213 8.267474 6.075604 45 H 4.825256 5.458160 7.269065 6.604324 4.537429 46 H 5.807179 6.869187 8.447700 6.360263 4.012955 47 H 5.387671 6.975023 8.873104 7.526484 5.129238 48 H 6.709973 8.108906 9.924252 8.078630 5.685063 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941255 4.488308 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532089 6.495018 6.137264 4.755937 4.368287 47 H 4.903765 6.924683 6.030560 4.929585 4.843700 48 H 3.521082 5.198984 4.637148 4.447560 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243748896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000007 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000065 -0.000004351 -0.000002128 2 9 -0.000001232 -0.000001882 -0.000000574 3 9 0.000001972 0.000004367 0.000001526 4 8 0.000000732 0.000001225 0.000000392 5 7 -0.000002967 0.000001106 0.000001302 6 7 -0.000002882 0.000001763 0.000001854 7 7 -0.000004225 0.000003170 0.000002897 8 7 0.000000827 -0.000001438 -0.000000852 9 7 0.000001276 0.000001600 0.000000449 10 6 -0.000003751 0.000003450 0.000002724 11 6 -0.000003595 0.000001982 0.000002023 12 6 -0.000002011 -0.000000400 0.000000424 13 6 -0.000000056 0.000000011 0.000000111 14 6 0.000000987 -0.000001526 -0.000001027 15 6 0.000002839 -0.000001194 -0.000001454 16 6 0.000000475 -0.000002222 -0.000001295 17 6 0.000000044 -0.000003890 -0.000001877 18 6 0.000000444 -0.000002276 -0.000001238 19 6 0.000001283 0.000000878 0.000000269 20 6 0.000000569 -0.000001419 -0.000000856 21 6 -0.000000173 -0.000002167 -0.000001119 22 6 -0.000000193 -0.000001309 -0.000000621 23 6 0.000000910 0.000000172 -0.000000206 24 6 0.000001665 0.000000963 -0.000000336 25 6 0.000001494 0.000000156 -0.000000412 26 6 0.000000262 0.000000685 0.000000200 27 6 0.000001049 0.000002238 0.000000788 28 6 0.000001149 0.000002816 0.000001013 29 6 0.000000552 0.000001841 0.000000710 30 6 -0.000000230 0.000000227 0.000000191 31 6 -0.000000383 -0.000000340 -0.000000086 32 1 -0.000004105 0.000004227 0.000003335 33 1 -0.000003534 0.000001348 0.000001768 34 1 0.000000694 0.000000896 0.000000159 35 1 0.000000331 -0.000002552 -0.000001335 36 1 -0.000000225 -0.000004896 -0.000002320 37 1 -0.000000831 -0.000003433 -0.000001403 38 1 -0.000000528 -0.000002041 -0.000000770 39 1 0.000002435 0.000002144 0.000000356 40 1 0.000002086 0.000000754 -0.000000228 41 1 0.000001499 0.000003055 0.000001036 42 1 0.000000707 0.000002331 0.000000932 43 1 -0.000000774 -0.000000589 -0.000000047 44 1 -0.000002638 -0.000001317 0.000000178 45 1 -0.000002250 -0.000000822 0.000000276 46 1 0.000003518 -0.000000226 -0.000001149 47 1 0.000003568 -0.000002293 -0.000002212 48 1 0.000003153 -0.000000822 -0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000084 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 103 DE= 9.09D-12 DEPred=-1.25D-11 R=-7.28D-01 Trust test=-7.28D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00161 0.00286 0.00391 0.00533 0.00674 Eigenvalues --- 0.00992 0.01016 0.01297 0.01502 0.01643 Eigenvalues --- 0.01687 0.01826 0.01935 0.02099 0.02105 Eigenvalues --- 0.02153 0.02163 0.02192 0.02200 0.02203 Eigenvalues --- 0.02210 0.02221 0.02229 0.02230 0.02238 Eigenvalues --- 0.02263 0.02267 0.02289 0.02298 0.02484 Eigenvalues --- 0.02502 0.02820 0.02955 0.03562 0.04626 Eigenvalues --- 0.04955 0.05130 0.05346 0.05534 0.05584 Eigenvalues --- 0.05688 0.05972 0.06507 0.06969 0.07062 Eigenvalues --- 0.08053 0.08222 0.08652 0.09491 0.12745 Eigenvalues --- 0.14673 0.15322 0.15882 0.15961 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16005 0.16014 Eigenvalues --- 0.16022 0.16049 0.16131 0.16815 0.17438 Eigenvalues --- 0.18937 0.19707 0.21872 0.22005 0.22111 Eigenvalues --- 0.22704 0.22985 0.23430 0.23753 0.24153 Eigenvalues --- 0.24625 0.24836 0.24941 0.24968 0.25005 Eigenvalues --- 0.25317 0.25868 0.26097 0.27373 0.28389 Eigenvalues --- 0.29098 0.29582 0.30246 0.31482 0.32598 Eigenvalues --- 0.33237 0.33555 0.34141 0.34544 0.34615 Eigenvalues --- 0.34735 0.34860 0.35024 0.35393 0.35490 Eigenvalues --- 0.35522 0.35547 0.35583 0.35629 0.35765 Eigenvalues --- 0.35925 0.35944 0.36266 0.36568 0.37159 Eigenvalues --- 0.38847 0.39538 0.40556 0.42529 0.43084 Eigenvalues --- 0.43258 0.44235 0.45823 0.45956 0.46663 Eigenvalues --- 0.46964 0.47178 0.47683 0.47796 0.47991 Eigenvalues --- 0.48551 0.49170 0.50434 0.50884 0.52820 Eigenvalues --- 0.53662 0.54148 0.54820 0.57192 0.59957 Eigenvalues --- 0.65056 0.68034 1.30261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.36530795D-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= 1.61030092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91497 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89485 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 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D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10447 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00112 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.363491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964107 7.929954 6.648880 2 9 0 -2.037572 10.789923 2.893226 3 9 0 2.327144 9.578297 -0.075643 4 8 0 1.106928 8.410596 4.411568 5 7 0 1.141253 11.148674 5.065991 6 7 0 2.166209 10.869312 5.895483 7 7 0 2.746596 12.498010 4.439406 8 7 0 -0.478318 7.356324 6.487911 9 7 0 3.707255 4.247018 12.059645 10 6 0 3.101860 11.703117 5.483584 11 6 0 1.507983 12.114935 4.202015 12 6 0 -0.087012 10.386176 5.128832 13 6 0 -0.047944 9.169271 4.169089 14 6 0 -1.327983 8.296881 4.356255 15 6 0 -1.292855 7.067503 3.438567 16 6 0 -1.457405 7.850994 5.789331 17 6 0 -2.195844 7.247681 8.025651 18 6 0 -0.874415 7.014073 7.765971 19 6 0 2.936619 4.718677 11.336195 20 6 0 0.109127 6.433434 8.698341 21 6 0 -0.140599 6.390761 10.075615 22 6 0 0.781079 5.827131 10.943564 23 6 0 1.976447 5.303307 10.438317 24 6 0 2.241942 5.350173 9.066005 25 6 0 1.311235 5.912855 8.205218 26 6 0 0.046137 9.669475 2.732558 27 6 0 1.161518 9.374765 1.949901 28 6 0 1.245201 9.874606 0.659133 29 6 0 0.256638 10.669365 0.100961 30 6 0 -0.860707 10.970362 0.873277 31 6 0 -0.943755 10.468653 2.161024 32 1 0 4.072717 11.744277 5.955786 33 1 0 0.845844 12.498941 3.437807 34 1 0 1.017201 8.018939 5.297463 35 1 0 -2.197831 8.911674 4.109452 36 1 0 -2.752752 7.038259 8.926575 37 1 0 -1.053503 6.817957 10.477059 38 1 0 0.588019 5.797054 12.009909 39 1 0 3.171641 4.944582 8.683174 40 1 0 1.506338 5.947769 7.139664 41 1 0 1.959992 8.766600 2.354909 42 1 0 0.366801 11.039895 -0.910998 43 1 0 -1.666944 11.587380 0.494314 44 1 0 -0.928746 11.038024 4.887289 45 1 0 -0.183384 10.043578 6.160902 46 1 0 -0.398643 6.477184 3.647665 47 1 0 -2.175062 6.444789 3.602895 48 1 0 -1.273705 7.373803 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810699 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670108 4.225452 4.794529 0.000000 5 N 5.451575 3.867110 5.505344 2.815407 0.000000 6 N 5.960501 5.166394 6.111216 3.060942 1.347826 7 N 7.639439 5.310037 5.393174 4.404116 2.188708 8 N 2.556190 5.209860 7.475829 2.817036 4.361970 9 N 9.345987 12.642622 13.326381 9.087913 10.155216 10 C 7.238137 5.827318 6.001670 3.996207 2.079849 11 C 6.595514 4.004941 5.040229 3.731874 1.347073 12 C 4.076916 2.994266 5.793736 2.417205 1.447061 13 C 4.023590 2.865827 4.881198 1.402894 2.477227 14 C 2.840364 2.976446 5.885890 2.438192 3.838433 15 C 3.720620 3.835155 5.635437 2.917119 5.022882 16 C 1.736436 4.166692 7.190571 2.964319 4.260391 17 C 1.717912 6.238134 9.566616 5.032123 5.925668 18 C 2.540383 6.273247 8.849640 4.138600 5.333642 19 C 8.191569 11.527634 12.418430 8.057822 9.158802 20 C 3.985552 7.568796 9.580842 4.825059 6.040921 21 C 4.699343 8.633531 10.922370 6.141456 7.026892 22 C 6.073927 9.868234 11.742422 7.031888 7.936902 23 C 6.757824 10.155969 11.355257 6.836155 7.982966 24 C 6.292910 9.274068 10.072438 5.684912 7.129813 25 C 4.976890 7.950948 9.112639 4.546673 6.107163 26 C 5.236896 2.371300 3.619019 2.351410 2.971904 27 C 6.417839 3.623081 2.345834 2.644315 3.585690 28 C 7.574762 4.074995 1.341005 4.030287 4.588513 29 C 7.794410 3.615893 2.347044 4.940280 5.065946 30 C 6.857548 2.344731 3.605647 4.789937 4.649569 31 C 5.537839 1.354906 4.061304 3.675030 3.639851 32 H 8.034073 6.901138 6.642035 4.721647 3.120891 33 H 6.760351 3.395791 4.802993 4.210812 2.135760 34 H 4.205361 4.773924 5.746113 0.972757 3.140733 35 H 2.828365 2.243370 6.199581 3.356156 4.131418 36 H 2.455135 7.140572 10.644110 6.096370 6.852948 37 H 4.420622 8.617391 11.419622 6.632808 7.269919 38 H 6.775507 10.720839 12.782132 8.051997 8.784298 39 H 7.120267 9.737936 9.944915 5.875619 7.463058 40 H 4.914754 7.351054 8.118812 3.696965 5.610955 41 H 6.586723 4.512665 2.588674 2.254840 3.700618 42 H 8.827143 4.507285 2.583996 5.982534 6.027936 43 H 7.275856 2.555011 4.507107 5.755971 5.383184 44 H 4.111690 2.295068 6.112472 3.357627 2.080642 45 H 3.526748 3.830503 6.738970 2.718769 2.043215 46 H 4.207070 4.674932 5.559661 2.566782 5.119154 47 H 3.479415 4.404852 6.604572 3.910218 5.938444 48 H 4.615509 3.536437 4.889418 3.290621 5.219330 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436843 6.405729 0.000000 9 N 9.177499 11.272523 7.630926 0.000000 10 C 1.319218 1.359549 5.720223 9.960145 0.000000 11 C 2.202878 1.318052 5.640486 11.335045 2.086254 12 C 2.428617 3.600622 3.343684 10.006093 3.468298 13 C 3.282232 4.354655 2.974716 10.029505 4.250827 14 C 4.603911 5.853083 2.480027 10.054712 5.700598 15 C 5.696956 6.841728 3.169446 10.357568 6.707051 16 C 4.717212 6.410201 1.300509 8.887024 5.976557 17 C 6.056511 8.053248 2.307887 7.753945 7.374190 18 C 5.254235 7.365549 1.381110 6.861773 6.557987 19 C 8.247739 10.398069 6.490365 1.157463 9.113878 20 C 5.636010 7.865993 2.466337 5.387514 6.860078 21 C 6.546165 8.797797 3.730682 4.830941 7.734430 22 C 7.268101 9.521972 4.876203 3.507834 8.350127 23 C 7.187055 9.399139 5.083941 2.596179 8.171506 24 C 6.365441 8.529459 4.251003 3.510837 7.343916 25 C 5.534648 7.720484 2.869712 4.834514 6.643852 26 C 3.992293 4.266897 4.441666 11.393041 4.587078 27 C 4.337129 4.297064 5.230363 11.618153 4.655433 28 C 5.408979 4.840134 6.579279 12.950024 5.483243 29 C 6.104337 5.325968 7.232533 14.005835 6.175481 30 C 5.864724 5.297511 6.688170 13.827671 6.123218 31 C 4.876329 4.788319 5.350250 12.582660 5.378690 32 H 2.098565 2.150842 6.344226 9.674686 1.080385 33 H 3.230979 2.148501 6.123973 12.272652 3.147721 34 H 3.130890 4.877411 2.023067 8.197004 4.237170 35 H 5.105595 6.117028 3.321582 10.946901 6.145496 36 H 6.932580 8.954686 3.349821 7.703171 8.239634 37 H 6.911646 9.119046 4.066199 5.637298 8.128138 38 H 8.099672 10.338026 5.836168 3.483492 9.153900 39 H 6.624540 8.674358 4.894678 3.489131 7.477970 40 H 5.119082 7.192725 2.519458 5.651796 6.197768 41 H 4.123056 4.345951 5.001594 10.847186 4.440226 42 H 7.042383 6.034595 8.308236 15.017969 6.986493 43 H 6.661930 5.989351 7.432219 14.714612 6.902732 44 H 3.259396 3.979986 4.039776 10.911139 4.128401 45 H 2.504569 4.191964 2.723097 9.139603 3.742413 46 H 5.560750 6.838839 2.974262 9.622549 6.552442 47 H 6.609008 7.846269 3.468884 10.533208 7.683287 48 H 6.028137 6.827845 4.174205 11.317441 6.888934 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331505 1.550319 0.000000 14 C 4.758574 2.549909 1.560319 0.000000 15 C 5.822724 3.914670 2.549685 1.534521 0.000000 16 C 5.430865 2.956583 2.519845 1.506410 2.483350 17 C 7.213091 4.763285 4.814463 3.913881 4.678588 18 C 6.663062 4.352653 4.273815 3.671169 4.347916 19 C 10.375074 8.932763 8.948900 8.928042 9.261640 20 C 7.379240 5.329544 5.293732 4.938768 5.480220 21 C 8.365594 6.359000 6.528074 6.144449 6.770235 22 C 9.247343 7.439730 7.599387 7.344416 7.884460 23 C 9.247118 7.634400 7.638524 7.541367 7.924470 24 C 8.364155 6.803432 6.618827 6.603726 6.863823 25 C 7.384453 5.606234 5.361152 5.240570 5.552969 26 C 3.205709 2.504699 1.524033 2.531524 3.010251 27 C 3.563788 3.561935 2.535709 3.626291 3.682870 28 C 4.200017 4.691983 3.806509 4.772757 4.695403 29 C 4.524841 5.047552 4.346576 5.123206 5.149170 30 C 4.242787 4.364588 3.842772 4.415539 4.690392 31 C 3.589834 3.090096 2.554055 3.111794 3.649905 32 H 3.129050 4.453273 5.177141 6.603832 7.549700 33 H 1.081621 2.862439 3.524249 4.819375 5.837341 34 H 4.268261 2.617544 1.931586 2.542246 3.114014 35 H 4.899235 2.769269 2.166086 1.093397 2.161026 36 H 8.139286 5.721676 5.872893 4.949942 5.678943 37 H 8.602055 6.501525 6.806637 6.302919 7.046980 38 H 10.085889 8.298490 8.558899 8.276389 8.866771 39 H 8.617569 7.270702 6.970701 7.085672 7.207247 40 H 6.831085 5.126565 4.649536 4.615091 4.773616 41 H 3.850644 3.808924 2.735909 3.877731 3.826520 42 H 5.347982 6.092031 5.429414 6.175790 6.119892 43 H 4.909738 5.041610 4.687471 5.084965 5.407204 44 H 2.750815 1.091679 2.187204 2.820506 4.242218 45 H 3.314887 1.091709 2.179466 2.760038 4.183187 46 H 5.977186 4.191800 2.764454 2.162653 1.091702 47 H 6.787807 4.714124 3.502572 2.171483 1.092275 48 H 5.787807 4.240591 2.809014 2.172625 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861525 6.237660 5.764879 10.338659 6.787230 27 C 4.890998 7.260241 6.598830 10.626978 7.436423 28 C 6.141500 8.544420 7.948746 11.976817 8.818230 29 C 6.575616 8.973478 8.566961 12.993209 9.585396 30 C 5.852700 8.172968 7.947430 12.766203 9.097028 31 C 4.503397 6.807072 6.584403 11.502317 7.754228 32 H 6.765176 7.987400 7.079951 8.921803 7.171938 33 H 5.695439 7.607621 7.195559 11.282215 8.062651 34 H 2.528599 4.285032 3.268256 7.144381 3.860620 35 H 2.120205 4.255055 4.326945 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817167 2.738431 2.724065 4.589790 2.159492 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877626 4.636229 2.672975 3.405275 40 H 3.772193 4.022548 2.682769 4.600787 2.148847 41 H 4.930739 7.192732 6.354904 9.899646 7.007745 42 H 7.641416 10.040505 9.645603 14.019826 10.659516 43 H 6.483957 8.708258 8.626717 13.635185 9.850058 44 H 3.354150 5.081491 4.947924 9.821588 6.066593 45 H 2.562932 3.917183 3.497381 8.054357 4.422364 46 H 2.755914 4.794826 4.180317 8.563284 5.076324 47 H 2.696840 4.495090 4.398519 9.429352 5.584014 48 H 3.437352 5.711767 5.402546 10.237526 6.526014 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043962 9.095294 9.064670 7.974364 6.757417 27 C 8.753686 9.675557 9.449554 8.246428 7.150960 28 C 10.135470 11.061961 10.819608 9.598931 8.523100 29 C 10.860846 11.886308 11.773413 10.611656 9.455980 30 C 10.304093 11.426241 11.474099 10.408350 9.168047 31 C 8.939520 10.082251 10.184398 9.166584 7.897630 32 H 7.961479 8.409841 8.122409 7.342327 6.833097 33 H 9.074328 10.042591 10.102601 9.204922 8.143791 34 H 5.179015 6.061207 5.892638 4.777469 3.602372 35 H 6.795757 8.068048 8.396395 7.547403 6.171043 36 H 2.926242 4.245354 5.259349 5.274092 4.278187 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346640 9.153978 8.794097 7.535932 6.541472 42 H 11.940585 12.956666 12.818204 11.637426 10.501614 43 H 11.006176 12.180317 12.314507 11.298497 10.026357 44 H 7.009776 8.170396 8.493588 7.737350 6.503348 45 H 5.354427 6.448447 6.740276 6.029087 4.845203 46 H 6.433708 7.419195 7.289170 6.131986 4.900351 47 H 6.785136 7.937612 8.078428 7.110111 5.798155 48 H 7.830425 8.931627 8.923130 7.811588 6.529200 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559437 5.489697 6.288485 7.070847 7.125274 33 H 3.023703 3.474765 3.842870 3.850851 3.438850 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739615 4.020365 4.968542 5.018157 4.061887 36 H 7.288548 8.333952 9.611404 10.006640 9.159525 37 H 8.325723 9.173658 10.536546 11.145099 10.464811 38 H 10.067697 10.692645 12.078842 12.871374 12.364728 39 H 8.216034 8.306868 9.612571 10.720296 10.656657 40 H 5.950283 6.228711 7.581921 8.567296 8.372393 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970376 4.894578 4.944693 4.015159 45 H 3.456324 4.470861 5.686727 6.108037 5.410793 46 H 3.350518 3.703036 4.814148 5.530179 5.300885 47 H 4.011211 4.738134 5.668120 6.001979 5.446022 48 H 2.670073 3.182459 3.949124 4.294579 3.925167 31 32 33 34 35 31 C 0.000000 32 H 6.418133 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862891 4.853668 0.000000 35 H 2.791641 7.124069 4.752215 3.541861 0.000000 36 H 7.798253 8.806771 8.537887 5.323977 5.198298 37 H 9.082734 8.425477 9.242952 5.705996 6.799968 38 H 11.007756 9.174147 10.884056 7.083636 8.937508 39 H 9.486320 7.381492 9.486387 5.055325 8.092464 40 H 7.157388 6.448827 7.553665 2.814730 5.629191 41 H 3.371398 5.128010 4.042817 3.179069 4.515192 42 H 3.388392 7.834711 4.611985 6.934997 6.025909 43 H 2.133653 7.924393 3.976078 6.558098 4.528848 44 H 2.785127 5.162858 2.717433 3.615222 2.595568 45 H 4.093638 4.587901 3.808327 2.507208 3.089928 46 H 4.294074 7.284418 6.152588 2.665231 3.062199 47 H 4.448212 8.523814 6.768004 3.942087 2.518459 48 H 3.120817 7.771648 5.644197 3.757193 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310839 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745742 4.295139 4.958357 2.482345 0.000000 41 H 8.269457 8.879622 10.194093 7.491518 5.571848 42 H 11.068991 12.228241 13.945830 11.707608 9.593824 43 H 9.642433 11.080564 13.085170 11.601556 9.275539 44 H 5.970005 7.005002 8.972182 8.267523 6.075650 45 H 4.825199 5.458109 7.269038 6.604378 4.537487 46 H 5.807196 6.869177 8.447675 6.360200 4.012891 47 H 5.387717 6.975046 8.873109 7.526425 5.129178 48 H 6.709997 8.108906 9.924238 8.078579 5.685015 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941261 4.488314 0.000000 45 H 4.550859 7.162899 6.057598 1.779488 0.000000 46 H 3.532110 6.495048 6.137289 4.755937 4.368279 47 H 4.903768 6.924688 6.030564 4.929582 4.843703 48 H 3.521069 5.198996 4.637170 4.447567 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368844 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243179545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000020 0.000018 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 -0.000004370 -0.000002117 2 9 -0.000001179 -0.000001842 -0.000000554 3 9 0.000002076 0.000004320 0.000001455 4 8 0.000001012 0.000001255 0.000000371 5 7 -0.000003114 0.000001475 0.000001593 6 7 -0.000002871 0.000001983 0.000001881 7 7 -0.000003749 0.000003019 0.000002853 8 7 0.000000736 -0.000001173 -0.000000868 9 7 0.000001209 0.000001696 0.000000359 10 6 -0.000003805 0.000003557 0.000002785 11 6 -0.000003889 0.000001414 0.000001944 12 6 -0.000001908 -0.000000492 0.000000281 13 6 -0.000000437 -0.000000019 -0.000000007 14 6 0.000001221 -0.000001324 -0.000001002 15 6 0.000002707 -0.000001227 -0.000001459 16 6 0.000000635 -0.000002444 -0.000001223 17 6 0.000000009 -0.000004057 -0.000001881 18 6 0.000000483 -0.000002240 -0.000001283 19 6 0.000001207 0.000000857 0.000000225 20 6 0.000000611 -0.000001431 -0.000000883 21 6 -0.000000132 -0.000002259 -0.000001059 22 6 -0.000000033 -0.000001428 -0.000000740 23 6 0.000000925 0.000000188 -0.000000215 24 6 0.000001658 0.000001017 -0.000000076 25 6 0.000001492 0.000000200 -0.000000375 26 6 0.000000278 0.000000562 0.000000127 27 6 0.000001037 0.000002182 0.000000883 28 6 0.000000895 0.000002918 0.000001087 29 6 0.000000752 0.000001804 0.000000620 30 6 -0.000000280 0.000000202 0.000000321 31 6 -0.000000441 -0.000000311 -0.000000127 32 1 -0.000004112 0.000004260 0.000003346 33 1 -0.000003537 0.000001460 0.000001679 34 1 0.000000581 0.000000863 0.000000261 35 1 0.000000370 -0.000002444 -0.000001314 36 1 -0.000000294 -0.000004904 -0.000002328 37 1 -0.000000897 -0.000003479 -0.000001397 38 1 -0.000000575 -0.000002077 -0.000000820 39 1 0.000002414 0.000002222 0.000000351 40 1 0.000002138 0.000000782 -0.000000243 41 1 0.000001498 0.000003072 0.000001004 42 1 0.000000678 0.000002336 0.000000942 43 1 -0.000000781 -0.000000578 -0.000000062 44 1 -0.000002700 -0.000001259 0.000000168 45 1 -0.000002204 -0.000000898 0.000000240 46 1 0.000003530 -0.000000217 -0.000001157 47 1 0.000003572 -0.000002325 -0.000002214 48 1 0.000003149 -0.000000846 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000075 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 104 DE= 7.28D-12 DEPred=-4.36D-11 R=-1.67D-01 Trust test=-1.67D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00134 0.00289 0.00298 0.00394 0.00676 Eigenvalues --- 0.01005 0.01112 0.01298 0.01501 0.01647 Eigenvalues --- 0.01685 0.01824 0.01936 0.02097 0.02103 Eigenvalues --- 0.02152 0.02162 0.02192 0.02200 0.02203 Eigenvalues --- 0.02208 0.02221 0.02228 0.02231 0.02237 Eigenvalues --- 0.02262 0.02267 0.02288 0.02301 0.02479 Eigenvalues --- 0.02495 0.02815 0.02966 0.03593 0.04594 Eigenvalues --- 0.04964 0.05079 0.05358 0.05573 0.05629 Eigenvalues --- 0.05683 0.05999 0.06510 0.07058 0.07313 Eigenvalues --- 0.08211 0.08216 0.08670 0.09560 0.12814 Eigenvalues --- 0.15063 0.15408 0.15873 0.15968 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16012 Eigenvalues --- 0.16027 0.16043 0.16137 0.16807 0.17597 Eigenvalues --- 0.18926 0.20075 0.21892 0.22000 0.22168 Eigenvalues --- 0.22683 0.22990 0.23415 0.23755 0.24202 Eigenvalues --- 0.24628 0.24837 0.24914 0.24980 0.25001 Eigenvalues --- 0.25291 0.25904 0.26176 0.27598 0.28360 Eigenvalues --- 0.29116 0.29590 0.30285 0.31594 0.32741 Eigenvalues --- 0.33313 0.33732 0.34225 0.34560 0.34625 Eigenvalues --- 0.34730 0.34911 0.35052 0.35414 0.35491 Eigenvalues --- 0.35530 0.35548 0.35587 0.35633 0.35768 Eigenvalues --- 0.35922 0.35998 0.36317 0.36826 0.37337 Eigenvalues --- 0.38873 0.39623 0.40554 0.42533 0.43098 Eigenvalues --- 0.43292 0.44300 0.45822 0.46017 0.46693 Eigenvalues --- 0.46967 0.47336 0.47655 0.47810 0.48023 Eigenvalues --- 0.48633 0.49260 0.50484 0.50941 0.52801 Eigenvalues --- 0.53668 0.54121 0.54784 0.57286 0.60009 Eigenvalues --- 0.65084 0.68699 1.30281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.08768803D-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: 0.54683 0.45317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 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2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 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D97 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 D98 -3.13507 0.00000 0.00000 -0.00000 0.00000 -3.13507 D99 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 -0.00000 0.00000 -0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 -0.00000 0.00000 -3.10695 D102 0.02440 0.00000 0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 0.00000 -0.00000 -0.02408 D106 3.10447 -0.00000 -0.00000 0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 -0.00000 0.00000 -0.00000 -3.12967 D108 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.810317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929919 6.648872 2 9 0 -2.037568 10.789937 2.893229 3 9 0 2.327138 9.578284 -0.075645 4 8 0 1.106922 8.410591 4.411567 5 7 0 1.141261 11.148668 5.065995 6 7 0 2.166214 10.869300 5.895489 7 7 0 2.746617 12.497986 4.439405 8 7 0 -0.478319 7.356335 6.487914 9 7 0 3.707269 4.247052 12.059651 10 6 0 3.101873 11.703095 5.483587 11 6 0 1.508002 12.114921 4.202015 12 6 0 -0.087008 10.386178 5.128833 13 6 0 -0.047947 9.169272 4.169090 14 6 0 -1.327990 8.296890 4.356258 15 6 0 -1.292875 7.067516 3.438563 16 6 0 -1.457410 7.850993 5.789332 17 6 0 -2.195854 7.247647 8.025641 18 6 0 -0.874419 7.014064 7.765968 19 6 0 2.936630 4.718703 11.336200 20 6 0 0.109127 6.433435 8.698340 21 6 0 -0.140609 6.390744 10.075612 22 6 0 0.781072 5.827122 10.943563 23 6 0 1.976454 5.303324 10.438319 24 6 0 2.241959 5.350209 9.066010 25 6 0 1.311249 5.912882 8.205221 26 6 0 0.046135 9.669476 2.732558 27 6 0 1.161513 9.374759 1.949900 28 6 0 1.245197 9.874599 0.659132 29 6 0 0.256639 10.669365 0.100961 30 6 0 -0.860704 10.970368 0.873278 31 6 0 -0.943753 10.468659 2.161026 32 1 0 4.072730 11.744249 5.955791 33 1 0 0.845867 12.498931 3.437805 34 1 0 1.017195 8.018939 5.297464 35 1 0 -2.197835 8.911690 4.109462 36 1 0 -2.752765 7.038207 8.926560 37 1 0 -1.053525 6.817919 10.477053 38 1 0 0.588004 5.797031 12.009905 39 1 0 3.171668 4.944639 8.683182 40 1 0 1.506360 5.947810 7.139670 41 1 0 1.959984 8.766589 2.354907 42 1 0 0.366802 11.039894 -0.910998 43 1 0 -1.666938 11.587391 0.494317 44 1 0 -0.928738 11.038031 4.887290 45 1 0 -0.183384 10.043580 6.160903 46 1 0 -0.398663 6.477194 3.647650 47 1 0 -2.175083 6.444804 3.602897 48 1 0 -1.273734 7.373820 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810722 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451604 3.867112 5.505349 2.815407 0.000000 6 N 5.960525 5.166396 6.111224 3.060943 1.347826 7 N 7.639469 5.310039 5.393172 4.404108 2.188708 8 N 2.556190 5.209860 7.475825 2.817031 4.361959 9 N 9.345987 12.642618 13.326373 9.087907 10.155192 10 C 7.238163 5.827321 6.001675 3.996203 2.079849 11 C 6.595545 4.004943 5.040227 3.731867 1.347073 12 C 4.076946 2.994266 5.793737 2.417205 1.447061 13 C 4.023602 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720601 3.835149 5.635433 2.917124 5.022883 16 C 1.736436 4.166699 7.190570 2.964318 4.260395 17 C 1.717912 6.238151 9.566617 5.032127 5.925691 18 C 2.540383 6.273254 8.849638 4.138600 5.333645 19 C 8.191568 11.527631 12.418422 8.057817 9.158781 20 C 3.985552 7.568799 9.580838 4.825056 6.040915 21 C 4.699343 8.633538 10.922372 6.141459 7.026898 22 C 6.073926 9.868238 11.742422 7.031889 7.936901 23 C 6.757824 10.155967 11.355250 6.836150 7.982948 24 C 6.292910 9.274061 10.072424 5.684900 7.129781 25 C 4.976890 7.950943 9.112626 4.546660 6.107134 26 C 5.236907 2.371300 3.619019 2.351410 2.971907 27 C 6.417845 3.623081 2.345834 2.644315 3.585695 28 C 7.574768 4.074994 1.341006 4.030286 4.588517 29 C 7.794420 3.615893 2.347044 4.940280 5.065950 30 C 6.857562 2.344731 3.605647 4.789937 4.649573 31 C 5.537855 1.354906 4.061304 3.675030 3.639854 32 H 8.034097 6.901140 6.642042 4.721644 3.120891 33 H 6.760385 3.395794 4.802986 4.210806 2.135760 34 H 4.205364 4.773924 5.746113 0.972757 3.140728 35 H 2.828368 2.243372 6.199584 3.356156 4.131414 36 H 2.455135 7.140593 10.644111 6.096374 6.852977 37 H 4.420621 8.617404 11.419629 6.632816 7.269939 38 H 6.775506 10.720845 12.782136 8.052001 8.784305 39 H 7.120267 9.737926 9.944896 5.875602 7.463013 40 H 4.914756 7.351045 8.118792 3.696943 5.610913 41 H 6.586725 4.512665 2.588674 2.254839 3.700622 42 H 8.827152 4.507285 2.583996 5.982534 6.027940 43 H 7.275873 2.555011 4.507107 5.755971 5.383187 44 H 4.111728 2.295067 6.112472 3.357627 2.080642 45 H 3.526778 3.830501 6.738972 2.718771 2.043215 46 H 4.207055 4.674924 5.559647 2.566784 5.119154 47 H 3.479383 4.404851 6.604571 3.910220 5.938444 48 H 4.615491 3.536426 4.889421 3.290632 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436829 6.405715 0.000000 9 N 9.177468 11.272485 7.630926 0.000000 10 C 1.319218 1.359549 5.720208 9.960106 0.000000 11 C 2.202878 1.318052 5.640474 11.335016 2.086254 12 C 2.428617 3.600622 3.343677 10.006080 3.468298 13 C 3.282233 4.354652 2.974712 10.029499 4.250827 14 C 4.603909 5.853080 2.480029 10.054714 5.700596 15 C 5.696959 6.841724 3.169457 10.357587 6.707051 16 C 4.717213 6.410202 1.300509 8.887025 5.976557 17 C 6.056530 8.053271 2.307887 7.753945 7.374210 18 C 5.254235 7.365550 1.381110 6.861773 6.557986 19 C 8.247710 10.398035 6.490366 1.157463 9.113842 20 C 5.635999 7.865981 2.466337 5.387514 6.860065 21 C 6.546169 8.797801 3.730682 4.830941 7.734433 22 C 7.268097 9.521967 4.876203 3.507835 8.350121 23 C 7.187030 9.399111 5.083942 2.596179 8.171475 24 C 6.365399 8.529412 4.251003 3.510837 7.343866 25 C 5.534610 7.720444 2.869713 4.834515 6.643809 26 C 3.992297 4.266895 4.441663 11.393035 4.587080 27 C 4.337135 4.297061 5.230359 11.618146 4.655437 28 C 5.408986 4.840132 6.579276 12.950016 5.483248 29 C 6.104343 5.325969 7.232531 14.005828 6.175486 30 C 5.864729 5.297513 6.688169 13.827664 6.123223 31 C 4.876333 4.788320 5.350249 12.582654 5.378693 32 H 2.098565 2.150842 6.344209 9.674639 1.080385 33 H 3.230979 2.148501 6.123964 12.272627 3.147721 34 H 3.130884 4.877400 2.023062 8.197000 4.237161 35 H 5.105590 6.117024 3.321581 10.946899 6.145491 36 H 6.932606 8.954717 3.349821 7.703171 8.239662 37 H 6.911667 9.119070 4.066199 5.637298 8.128160 38 H 8.099676 10.338031 5.836168 3.483492 9.153904 39 H 6.624483 8.674293 4.894679 3.489132 7.477901 40 H 5.119029 7.192668 2.519460 5.651796 6.197708 41 H 4.123062 4.345946 5.001589 10.847179 4.440228 42 H 7.042389 6.034597 8.308234 15.017962 6.986499 43 H 6.661934 5.989355 7.432218 14.714606 6.902736 44 H 3.259396 3.979988 4.039773 10.911128 4.128402 45 H 2.504569 4.191965 2.723088 9.139592 3.742414 46 H 5.560753 6.838830 2.974279 9.622576 6.552440 47 H 6.609009 7.846265 3.468893 10.533227 7.683286 48 H 6.028144 6.827844 4.174217 11.317462 6.888939 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331502 1.550319 0.000000 14 C 4.758571 2.549908 1.560318 0.000000 15 C 5.822720 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956589 2.519847 1.506411 2.483349 17 C 7.213115 4.763308 4.814471 3.913882 4.678579 18 C 6.663065 4.352660 4.273817 3.671170 4.347919 19 C 10.375048 8.932752 8.948895 8.928045 9.261657 20 C 7.379233 5.329542 5.293730 4.938769 5.480229 21 C 8.365600 6.359008 6.528078 6.144450 6.770240 22 C 9.247341 7.439733 7.599389 7.344418 7.884469 23 C 9.247096 7.634391 7.638520 7.541369 7.924486 24 C 8.364118 6.803413 6.618817 6.603728 6.863844 25 C 7.384420 5.606216 5.361142 5.240571 5.552988 26 C 3.205707 2.504700 1.524033 2.531524 3.010247 27 C 3.563785 3.561936 2.535709 3.626291 3.682867 28 C 4.200015 4.691984 3.806509 4.772756 4.695398 29 C 4.524841 5.047553 4.346576 5.123206 5.149165 30 C 4.242789 4.364588 3.842772 4.415540 4.690385 31 C 3.589835 3.090096 2.554055 3.111795 3.649899 32 H 3.129051 4.453273 5.177140 6.603829 7.549701 33 H 1.081621 2.862440 3.524246 4.819373 5.837336 34 H 4.268251 2.617541 1.931585 2.542246 3.114023 35 H 4.899232 2.769263 2.166085 1.093398 2.161026 36 H 8.139317 5.721704 5.872904 4.949942 5.678930 37 H 8.602078 6.501544 6.806647 6.302921 7.046980 38 H 10.085896 8.298498 8.558904 8.276391 8.866778 39 H 8.617516 7.270675 6.970687 7.085674 7.207273 40 H 6.831038 5.126538 4.649519 4.615094 4.773641 41 H 3.850639 3.808925 2.735909 3.877731 3.826520 42 H 5.347983 6.092032 5.429414 6.175790 6.119886 43 H 4.909741 5.041610 4.687472 5.084966 5.407197 44 H 2.750817 1.091679 2.187204 2.820505 4.242216 45 H 3.314888 1.091709 2.179466 2.760034 4.183187 46 H 5.977178 4.191800 2.764451 2.162653 1.091702 47 H 6.787803 4.714123 3.502572 2.171484 1.092275 48 H 5.787805 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237667 5.764880 10.338654 6.787229 27 C 4.890997 7.260244 6.598829 10.626971 7.436420 28 C 6.141500 8.544423 7.948746 11.976811 8.818227 29 C 6.575618 8.973485 8.566963 12.993203 9.585394 30 C 5.852704 8.172978 7.947434 12.766197 9.097028 31 C 4.503401 6.807084 6.584407 11.502312 7.754229 32 H 6.765175 7.987418 7.079948 8.921761 7.171922 33 H 5.695445 7.607647 7.195565 11.282193 8.062646 34 H 2.528598 4.285034 3.268254 7.144377 3.860617 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817166 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184628 5.877627 4.636229 2.672975 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930737 7.192732 6.354901 9.899639 7.007740 42 H 7.641418 10.040511 9.645605 14.019819 10.659514 43 H 6.483961 8.708271 8.626722 13.635180 9.850059 44 H 3.354159 5.081520 4.947934 9.821579 6.066595 45 H 2.562936 3.917209 3.497389 8.054346 4.422363 46 H 2.755916 4.794820 4.180325 8.563310 5.076341 47 H 2.696835 4.495070 4.398516 9.429369 5.584020 48 H 3.437352 5.711758 5.402549 10.237546 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043966 9.095296 9.064666 7.974354 6.757407 27 C 8.753688 9.675558 9.449548 8.246416 7.150948 28 C 10.135473 11.061962 10.819603 9.598919 8.523088 29 C 10.860850 11.886310 11.773408 10.611646 9.455970 30 C 10.304098 11.426243 11.474096 10.408341 9.168039 31 C 8.939525 10.082254 10.184394 9.166575 7.897623 32 H 7.961480 8.409832 8.122373 7.342270 6.833049 33 H 9.074336 10.042591 10.102583 9.204890 8.143764 34 H 5.179018 6.061208 5.892634 4.777458 3.602360 35 H 6.795755 8.068047 8.396394 7.547402 6.171042 36 H 2.926241 4.245354 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346641 9.153978 8.794091 7.535919 6.541459 42 H 11.940589 12.956667 12.818199 11.637415 10.501604 43 H 11.006182 12.180320 12.314503 11.298489 10.026350 44 H 7.009787 8.170402 8.493582 7.737334 6.503335 45 H 5.354436 6.448451 6.740268 6.029068 4.845186 46 H 6.433721 7.419212 7.289194 6.132015 4.900378 47 H 6.785134 7.937616 8.078442 7.110133 5.798175 48 H 7.830431 8.931638 8.923148 7.811611 6.529220 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559440 5.489702 6.288492 7.070853 7.125279 33 H 3.023700 3.474758 3.842864 3.850848 3.438849 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018161 4.061891 36 H 7.288558 8.333956 9.611409 10.006649 9.159538 37 H 8.325732 9.173666 10.536555 11.145109 10.464822 38 H 10.067702 10.692649 12.078846 12.871379 12.364734 39 H 8.216018 8.306850 9.612553 10.720280 10.656643 40 H 5.950267 6.228692 7.581903 8.567281 8.372380 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894577 4.944692 4.015158 45 H 3.456324 4.470862 5.686728 6.108038 5.410792 46 H 3.350508 3.703024 4.814133 5.530165 5.300871 47 H 4.011210 4.738133 5.668118 6.001978 5.446021 48 H 2.670072 3.182463 3.949124 4.294574 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418136 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862882 4.853660 0.000000 35 H 2.791644 7.124064 4.752214 3.541859 0.000000 36 H 7.798268 8.806797 8.537921 5.323980 5.198300 37 H 9.082745 8.425498 9.242976 5.706002 6.799966 38 H 11.007762 9.174149 10.884065 7.083639 8.937506 39 H 9.486307 7.381413 9.486341 5.055310 8.092464 40 H 7.157376 6.448762 7.553624 2.814707 5.629192 41 H 3.371398 5.128014 4.042809 3.179069 4.515193 42 H 3.388392 7.834718 4.611982 6.934997 6.025914 43 H 2.133653 7.924398 3.976080 6.558098 4.528852 44 H 2.785126 5.162859 2.717436 3.615220 2.595563 45 H 4.093638 4.587902 3.808329 2.507207 3.089918 46 H 4.294062 7.284418 6.152577 2.665243 3.062199 47 H 4.448210 8.523813 6.768001 3.942092 2.518462 48 H 3.120809 7.771655 5.644192 3.757206 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958358 2.482345 0.000000 41 H 8.269458 8.879629 10.194097 7.491499 5.571826 42 H 11.069000 12.228251 13.945835 11.707592 9.593809 43 H 9.642449 11.080576 13.085176 11.601542 9.275528 44 H 5.970040 7.005024 8.972193 8.267500 6.075629 45 H 4.825230 5.458130 7.269047 6.604351 4.537460 46 H 5.807187 6.869184 8.447689 6.360234 4.012924 47 H 5.387692 6.975036 8.873108 7.526456 5.129209 48 H 6.709985 8.108907 9.924246 8.078607 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941260 4.488312 0.000000 45 H 4.550861 7.162900 6.057597 1.779488 0.000000 46 H 3.532100 6.495032 6.137275 4.755935 4.368283 47 H 4.903768 6.924687 6.030563 4.929581 4.843701 48 H 3.521077 5.198991 4.637159 4.447563 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241927157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000016 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2315 2113. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2863 2406. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 -0.000004271 -0.000002102 2 9 -0.000001194 -0.000001916 -0.000000560 3 9 0.000001949 0.000004376 0.000001548 4 8 0.000000769 0.000001346 0.000000392 5 7 -0.000002941 0.000001158 0.000001332 6 7 -0.000002989 0.000001999 0.000002007 7 7 -0.000004257 0.000003247 0.000002847 8 7 0.000000790 -0.000001461 -0.000001002 9 7 0.000001249 0.000001591 0.000000412 10 6 -0.000003780 0.000003290 0.000002726 11 6 -0.000003393 0.000001860 0.000001908 12 6 -0.000002062 -0.000000433 0.000000386 13 6 -0.000000017 -0.000000012 -0.000000021 14 6 0.000000869 -0.000001620 -0.000001027 15 6 0.000002910 -0.000001212 -0.000001488 16 6 0.000000535 -0.000002194 -0.000001343 17 6 0.000000039 -0.000003856 -0.000001951 18 6 0.000000403 -0.000002277 -0.000001096 19 6 0.000000901 0.000001138 -0.000000058 20 6 0.000000648 -0.000001433 -0.000000917 21 6 -0.000000090 -0.000002218 -0.000000991 22 6 0.000000239 -0.000001510 -0.000000776 23 6 0.000000992 0.000000114 -0.000000173 24 6 0.000001644 0.000000904 0.000000199 25 6 0.000001526 0.000000132 -0.000000323 26 6 0.000000194 0.000000617 0.000000259 27 6 0.000001028 0.000002264 0.000000786 28 6 0.000001198 0.000002802 0.000001015 29 6 0.000000559 0.000001836 0.000000732 30 6 -0.000000266 0.000000220 0.000000177 31 6 -0.000000423 -0.000000314 -0.000000012 32 1 -0.000004113 0.000004268 0.000003343 33 1 -0.000003536 0.000001308 0.000001764 34 1 0.000000693 0.000000847 0.000000252 35 1 0.000000333 -0.000002510 -0.000001317 36 1 -0.000000237 -0.000004884 -0.000002318 37 1 -0.000000884 -0.000003410 -0.000001417 38 1 -0.000000550 -0.000002019 -0.000000886 39 1 0.000002310 0.000002195 0.000000349 40 1 0.000002071 0.000000765 -0.000000286 41 1 0.000001523 0.000003058 0.000001031 42 1 0.000000700 0.000002330 0.000000924 43 1 -0.000000760 -0.000000606 -0.000000064 44 1 -0.000002656 -0.000001280 0.000000176 45 1 -0.000002184 -0.000000890 0.000000259 46 1 0.000003473 -0.000000219 -0.000001162 47 1 0.000003542 -0.000002315 -0.000002200 48 1 0.000003143 -0.000000804 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004884 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000091 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 105 DE= -4.09D-12 DEPred=-2.81D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00176 0.00272 0.00379 0.00551 0.00677 Eigenvalues --- 0.01020 0.01032 0.01302 0.01546 0.01667 Eigenvalues --- 0.01685 0.01834 0.01939 0.02101 0.02112 Eigenvalues --- 0.02153 0.02163 0.02192 0.02201 0.02202 Eigenvalues --- 0.02210 0.02223 0.02230 0.02230 0.02238 Eigenvalues --- 0.02264 0.02272 0.02298 0.02302 0.02485 Eigenvalues --- 0.02502 0.02812 0.02944 0.03577 0.04623 Eigenvalues --- 0.04948 0.05283 0.05322 0.05519 0.05593 Eigenvalues --- 0.05692 0.05970 0.06496 0.06844 0.07133 Eigenvalues --- 0.08085 0.08212 0.08635 0.09480 0.12748 Eigenvalues --- 0.14903 0.15339 0.15870 0.15953 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16022 0.16056 0.16129 0.16845 0.17614 Eigenvalues --- 0.18951 0.19563 0.21849 0.22028 0.22238 Eigenvalues --- 0.22870 0.22980 0.23499 0.23843 0.24113 Eigenvalues --- 0.24620 0.24843 0.24928 0.24971 0.25001 Eigenvalues --- 0.25349 0.25837 0.26010 0.27379 0.28406 Eigenvalues --- 0.29105 0.29583 0.30430 0.31607 0.32538 Eigenvalues --- 0.33230 0.33512 0.34129 0.34540 0.34597 Eigenvalues --- 0.34708 0.34921 0.35026 0.35393 0.35490 Eigenvalues --- 0.35521 0.35548 0.35580 0.35633 0.35764 Eigenvalues --- 0.35940 0.35945 0.36327 0.36509 0.37136 Eigenvalues --- 0.38758 0.39801 0.40585 0.42521 0.43110 Eigenvalues --- 0.43224 0.44245 0.45823 0.46029 0.46638 Eigenvalues --- 0.46953 0.47211 0.47631 0.47808 0.48031 Eigenvalues --- 0.48535 0.49357 0.50588 0.50882 0.52842 Eigenvalues --- 0.53627 0.54196 0.54944 0.57349 0.60047 Eigenvalues --- 0.65015 0.69073 1.30183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.47728362D-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= 1.76022320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89982 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87467 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91583 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 -0.00000 0.00000 -0.00001 -0.00001 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91108 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91497 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 0.00000 0.00000 1.89485 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13176 A41 2.16387 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12138 0.00000 0.00000 0.00001 0.00001 3.12139 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 0.00003 0.00003 1.16889 D6 -0.95556 0.00000 0.00000 0.00003 0.00003 -0.95553 D7 -3.05165 -0.00000 0.00000 0.00003 0.00003 -3.05163 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.016353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964087 7.930016 6.648901 2 9 0 -2.037580 10.789906 2.893215 3 9 0 2.327152 9.578297 -0.075639 4 8 0 1.106936 8.410617 4.411579 5 7 0 1.141235 11.148693 5.065989 6 7 0 2.166174 10.869360 5.895511 7 7 0 2.746584 12.498021 4.439401 8 7 0 -0.478316 7.356315 6.487908 9 7 0 3.707242 4.246958 12.059624 10 6 0 3.101830 11.703157 5.483607 11 6 0 1.507980 12.114933 4.201994 12 6 0 -0.087026 10.386188 5.128826 13 6 0 -0.047942 9.169278 4.169090 14 6 0 -1.327976 8.296876 4.356255 15 6 0 -1.292831 7.067492 3.438577 16 6 0 -1.457399 7.851003 5.789334 17 6 0 -2.195826 7.247739 8.025670 18 6 0 -0.874406 7.014089 7.765977 19 6 0 2.936610 4.718630 11.336179 20 6 0 0.109131 6.433434 8.698341 21 6 0 -0.140587 6.390767 10.075618 22 6 0 0.781086 5.827121 10.943561 23 6 0 1.976443 5.303275 10.438306 24 6 0 2.241929 5.350135 9.065993 25 6 0 1.311227 5.912832 8.205211 26 6 0 0.046138 9.669474 2.732556 27 6 0 1.161523 9.374767 1.949904 28 6 0 1.245205 9.874602 0.659133 29 6 0 0.256638 10.669352 0.100955 30 6 0 -0.860712 10.970345 0.873267 31 6 0 -0.943759 10.468641 2.161017 32 1 0 4.072677 11.744335 5.955830 33 1 0 0.845853 12.498915 3.437763 34 1 0 1.017202 8.018948 5.297469 35 1 0 -2.197828 8.911659 4.109442 36 1 0 -2.752730 7.038343 8.926603 37 1 0 -1.053482 6.817977 10.477068 38 1 0 0.588033 5.797048 12.009907 39 1 0 3.171618 4.944528 8.683155 40 1 0 1.506323 5.947742 7.139656 41 1 0 1.960000 8.766609 2.354916 42 1 0 0.366800 11.039878 -0.911005 43 1 0 -1.666953 11.587356 0.494299 44 1 0 -0.928765 11.038028 4.887281 45 1 0 -0.183395 10.043591 6.160896 46 1 0 -0.398617 6.477181 3.647685 47 1 0 -2.175035 6.444773 3.602904 48 1 0 -1.273677 7.373784 2.390231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810672 0.000000 3 F 8.713982 5.415992 0.000000 4 O 4.670098 4.225450 4.794531 0.000000 5 N 5.451529 3.867110 5.505350 2.815402 0.000000 6 N 5.960446 5.166396 6.111251 3.060956 1.347826 7 N 7.639393 5.310045 5.393172 4.404100 2.188708 8 N 2.556191 5.209863 7.475828 2.817041 4.361987 9 N 9.345987 12.642634 13.326381 9.087917 10.155258 10 C 7.238084 5.827324 6.001698 3.996207 2.079848 11 C 6.595473 4.004946 5.040209 3.731852 1.347074 12 C 4.076872 2.994262 5.793738 2.417202 1.447062 13 C 4.023572 2.865825 4.881198 1.402894 2.477228 14 C 2.840365 2.976444 5.885888 2.438195 3.838435 15 C 3.720648 3.835158 5.635435 2.917122 5.022883 16 C 1.736436 4.166686 7.190569 2.964320 4.260386 17 C 1.717912 6.238115 9.566611 5.032115 5.925634 18 C 2.540383 6.273243 8.849637 4.138598 5.333638 19 C 8.191569 11.527645 12.418430 8.057826 9.158841 20 C 3.985553 7.568798 9.580841 4.825059 6.040935 21 C 4.699344 8.633535 10.922367 6.141453 7.026899 22 C 6.073928 9.868241 11.742419 7.031886 7.936919 23 C 6.757825 10.155978 11.355257 6.836158 7.982999 24 C 6.292911 9.274076 10.072440 5.684921 7.129855 25 C 4.976891 7.950953 9.112641 4.546681 6.107197 26 C 5.236881 2.371300 3.619019 2.351410 2.971907 27 C 6.417830 3.623081 2.345834 2.644317 3.585695 28 C 7.574753 4.074995 1.341005 4.030288 4.588518 29 C 7.794397 3.615893 2.347044 4.940281 5.065949 30 C 6.857531 2.344732 3.605648 4.789938 4.649572 31 C 5.537820 1.354906 4.061305 3.675030 3.639854 32 H 8.034017 6.901144 6.642077 4.721653 3.120890 33 H 6.760317 3.395796 4.802941 4.210779 2.135760 34 H 4.205347 4.773923 5.746114 0.972757 3.140744 35 H 2.828361 2.243368 6.199577 3.356158 4.131422 36 H 2.455134 7.140549 10.644103 6.096360 6.852904 37 H 4.420623 8.617395 11.419618 6.632802 7.269915 38 H 6.775507 10.720846 12.782128 8.051993 8.784312 39 H 7.120268 9.737946 9.944919 5.875632 7.463110 40 H 4.914756 7.351059 8.118816 3.696981 5.610996 41 H 6.586716 4.512664 2.588675 2.254842 3.700623 42 H 8.827130 4.507285 2.583996 5.982535 6.027939 43 H 7.275837 2.555012 4.507107 5.755972 5.383186 44 H 4.111639 2.295068 6.112478 3.357627 2.080645 45 H 3.526697 3.830500 6.738970 2.718762 2.043213 46 H 4.207097 4.674935 5.559665 2.566788 5.119156 47 H 3.479461 4.404853 6.604569 3.910222 5.938445 48 H 4.615533 3.536443 4.889413 3.290621 5.219331 6 7 8 9 10 6 N 0.000000 7 N 2.260458 0.000000 8 N 4.436862 6.405740 0.000000 9 N 9.177548 11.272564 7.630925 0.000000 10 C 1.319218 1.359550 5.720237 9.960192 0.000000 11 C 2.202878 1.318052 5.640498 11.335084 2.086253 12 C 2.428615 3.600624 3.343702 10.006127 3.468297 13 C 3.282243 4.354651 2.974723 10.029515 4.250832 14 C 4.603918 5.853082 2.480025 10.054708 5.700601 15 C 5.696968 6.841723 3.169428 10.357538 6.707056 16 C 4.717206 6.410193 1.300509 8.887023 5.976548 17 C 6.056465 8.053211 2.307887 7.753946 7.374144 18 C 5.254225 7.365541 1.381110 6.861773 6.557974 19 C 8.247783 10.398105 6.490364 1.157463 9.113919 20 C 5.636020 7.866000 2.466337 5.387514 6.860084 21 C 6.546162 8.797798 3.730684 4.830940 7.734425 22 C 7.268112 9.521984 4.876204 3.507834 8.350135 23 C 7.187091 9.399167 5.083941 2.596179 8.171537 24 C 6.365496 8.529496 4.251001 3.510836 7.343964 25 C 5.534692 7.720511 2.869710 4.834514 6.643888 26 C 3.992312 4.266897 4.441669 11.393048 4.587091 27 C 4.337159 4.297061 5.230364 11.618156 4.655454 28 C 5.409009 4.840134 6.579279 12.950027 5.483267 29 C 6.104360 5.325972 7.232534 14.005841 6.175502 30 C 5.864740 5.297518 6.688171 13.827680 6.123234 31 C 4.876341 4.788325 5.350252 12.582670 5.378702 32 H 2.098564 2.150842 6.344239 9.674736 1.080385 33 H 3.230979 2.148501 6.123981 12.272686 3.147720 34 H 3.130917 4.877411 2.023068 8.197010 4.237183 35 H 5.105600 6.117032 3.321584 10.946903 6.145500 36 H 6.932520 8.954637 3.349821 7.703174 8.239575 37 H 6.911624 9.119036 4.066204 5.637297 8.128115 38 H 8.099674 10.338034 5.836170 3.483492 9.153900 39 H 6.624614 8.674409 4.894675 3.489131 7.478038 40 H 5.119143 7.192759 2.519454 5.651795 6.197818 41 H 4.123091 4.345944 5.001594 10.847187 4.440248 42 H 7.042406 6.034601 8.308236 15.017974 6.986516 43 H 6.661942 5.989361 7.432221 14.714623 6.902746 44 H 3.259390 3.979996 4.039792 10.911173 4.128402 45 H 2.504556 4.191963 2.723117 9.139639 3.742404 46 H 5.560765 6.838832 2.974239 9.622510 6.552448 47 H 6.609017 7.846265 3.468864 10.533171 7.683291 48 H 6.028151 6.827840 4.174190 11.317409 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528165 0.000000 13 C 3.331495 1.550320 0.000000 14 C 4.758571 2.549911 1.560321 0.000000 15 C 5.822715 3.914671 2.549686 1.534521 0.000000 16 C 5.430858 2.956578 2.519843 1.506410 2.483351 17 C 7.213061 4.763256 4.814450 3.913880 4.678602 18 C 6.663058 4.352652 4.273813 3.671167 4.347910 19 C 10.375108 8.932794 8.948910 8.928039 9.261611 20 C 7.379251 5.329557 5.293735 4.938765 5.480205 21 C 8.365602 6.359010 6.528076 6.144449 6.770225 22 C 9.247360 7.439748 7.599392 7.344415 7.884443 23 C 9.247146 7.634427 7.638533 7.541364 7.924445 24 C 8.364188 6.803465 6.618838 6.603721 6.863793 25 C 7.384477 5.606261 5.361162 5.240565 5.552942 26 C 3.205697 2.504699 1.524033 2.531524 3.010251 27 C 3.563769 3.561937 2.535709 3.626290 3.682869 28 C 4.199999 4.691984 3.806509 4.772755 4.695403 29 C 4.524829 5.047551 4.346575 5.123204 5.149172 30 C 4.242783 4.364586 3.842771 4.415538 4.690395 31 C 3.589831 3.090094 2.554053 3.111793 3.649907 32 H 3.129050 4.453271 5.177148 6.603837 7.549709 33 H 1.081621 2.862442 3.524229 4.819366 5.837322 34 H 4.268257 2.617553 1.931588 2.542241 3.114001 35 H 4.899239 2.769271 2.166087 1.093397 2.161026 36 H 8.139247 5.721639 5.872878 4.949941 5.678960 37 H 8.602056 6.501527 6.806637 6.302923 7.046978 38 H 10.085904 8.298505 8.558902 8.276389 8.866757 39 H 8.617610 7.270741 6.970715 7.085665 7.207211 40 H 6.831113 5.126598 4.649549 4.615085 4.773583 41 H 3.850622 3.808927 2.735909 3.877730 3.826516 42 H 5.347971 6.092030 5.429413 6.175788 6.119893 43 H 4.909739 5.041608 4.687470 5.084964 5.407208 44 H 2.750830 1.091679 2.187207 2.820508 4.242221 45 H 3.314891 1.091709 2.179464 2.760037 4.183185 46 H 5.977174 4.191802 2.764457 2.162654 1.091702 47 H 6.787799 4.714124 3.502572 2.171482 1.092275 48 H 5.787796 4.240591 2.809014 2.172625 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431131 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738640 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230056 0.000000 21 C 4.715772 3.026664 2.502292 3.722122 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197074 4.265626 1.438717 2.791342 24 C 5.538579 4.937291 3.764350 2.456649 2.420234 25 C 4.154305 3.756811 2.486501 3.724372 1.399728 26 C 3.861522 6.237648 5.764876 10.338665 6.787231 27 C 4.890995 7.260233 6.598827 10.626980 7.436422 28 C 6.141497 8.544412 7.948743 11.976820 8.818230 29 C 6.575612 8.973468 8.566958 12.993214 9.585395 30 C 5.852696 8.172955 7.947427 12.766210 9.097029 31 C 4.503393 6.807058 6.584399 11.502325 7.754230 32 H 6.765167 7.987349 7.079936 8.921846 7.171941 33 H 5.695432 7.607599 7.195557 11.282246 8.062661 34 H 2.528594 4.285020 3.268250 7.144386 3.860619 35 H 2.120204 4.255053 4.326946 9.806614 5.702776 36 H 3.490094 1.079662 2.208108 6.599675 2.933985 37 H 4.817171 2.738429 2.724067 4.589789 2.159493 38 H 6.862801 5.072329 4.650899 2.670713 3.405995 39 H 6.184625 5.877629 4.636229 2.672975 3.405275 40 H 3.772190 4.022552 2.682769 4.600787 2.148847 41 H 4.930738 7.192726 6.354901 9.899646 7.007743 42 H 7.641412 10.040495 9.645600 14.019830 10.659515 43 H 6.483953 8.708245 8.626714 13.635195 9.850060 44 H 3.354144 5.081458 4.947921 9.821619 6.066604 45 H 2.562925 3.917148 3.497379 8.054390 4.422378 46 H 2.755915 4.794838 4.180308 8.563246 5.076303 47 H 2.696843 4.495114 4.398515 9.429318 5.583997 48 H 3.437353 5.711779 5.402540 10.237497 6.525999 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789022 2.426282 1.398543 0.000000 25 C 2.415493 2.790512 2.408482 1.387004 0.000000 26 C 8.043963 9.095297 9.064675 7.974371 6.757422 27 C 8.753684 9.675557 9.449556 8.246433 7.150963 28 C 10.135468 11.061961 10.819610 9.598935 8.523103 29 C 10.860846 11.886309 11.773416 10.611661 9.455983 30 C 10.304095 11.426245 11.474106 10.408357 9.168051 31 C 8.939522 10.082256 10.184405 9.166592 7.897635 32 H 7.961466 8.409843 8.122441 7.342380 6.833136 33 H 9.074341 10.042611 10.102627 9.204947 8.143809 34 H 5.179012 6.061206 5.892642 4.777478 3.602380 35 H 6.795763 8.068053 8.396397 7.547403 6.171042 36 H 2.926240 4.245354 5.259351 5.274097 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401833 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346636 9.153975 8.794097 7.535936 6.541476 42 H 11.940585 12.956667 12.818207 11.637430 10.501617 43 H 11.006180 12.180323 12.314514 11.298505 10.026362 44 H 7.009786 8.170414 8.493615 7.737380 6.503372 45 H 5.354438 6.448467 6.740306 6.029122 4.845233 46 H 6.433690 7.419170 7.289136 6.131947 4.900317 47 H 6.785125 7.937594 8.078398 7.110074 5.798122 48 H 7.830414 8.931611 8.923104 7.811558 6.529173 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823011 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383568 1.391234 0.000000 31 C 1.394712 2.381877 2.720313 2.392716 1.384523 32 H 5.559456 5.489728 6.288520 7.070877 7.125295 33 H 3.023672 3.474718 3.842822 3.850813 3.438827 34 H 3.200933 3.614591 5.000959 5.882759 5.640112 35 H 2.739614 4.020363 4.968539 5.018153 4.061884 36 H 7.288534 8.333942 9.611395 10.006627 9.159509 37 H 8.325722 9.173655 10.536544 11.145098 10.464813 38 H 10.067699 10.692644 12.078841 12.871375 12.364733 39 H 8.216043 8.306875 9.612577 10.720302 10.656665 40 H 5.950291 6.228718 7.581926 8.567300 8.372397 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382508 2.167406 1.083671 44 H 2.732438 3.970381 4.894583 4.944696 4.015162 45 H 3.456322 4.470860 5.686726 6.108035 5.410791 46 H 3.350523 3.703040 4.814153 5.530185 5.300891 47 H 4.011210 4.738132 5.668118 6.001978 5.446022 48 H 2.670073 3.182455 3.949121 4.294579 3.925171 31 32 33 34 35 31 C 0.000000 32 H 6.418148 0.000000 33 H 2.992458 4.162024 0.000000 34 H 4.436631 4.862908 4.853655 0.000000 35 H 2.791638 7.124074 4.752215 3.541858 0.000000 36 H 7.798236 8.806704 8.537858 5.323964 5.198295 37 H 9.082736 8.425444 9.242962 5.705989 6.799977 38 H 11.007761 9.174139 10.884077 7.083633 8.937514 39 H 9.486329 7.381571 9.486416 5.055338 8.092462 40 H 7.157394 6.448885 7.553681 2.814745 5.629187 41 H 3.371398 5.128044 4.042769 3.179069 4.515189 42 H 3.388391 7.834743 4.611948 6.934998 6.025905 43 H 2.133654 7.924412 3.976067 6.558098 4.528845 44 H 2.785129 5.162856 2.717456 3.615230 2.595573 45 H 4.093636 4.587890 3.808336 2.507214 3.089931 46 H 4.294079 7.284429 6.152564 2.665216 3.062199 47 H 4.448212 8.523821 6.767988 3.942075 2.518457 48 H 3.120821 7.771660 5.644173 3.757179 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269450 8.879616 10.194088 7.491524 5.571856 42 H 11.068979 12.228240 13.945830 11.707614 9.593827 43 H 9.642416 11.080568 13.085176 11.601564 9.275543 44 H 5.969962 7.005005 8.972198 8.267560 6.075678 45 H 4.825156 5.458110 7.269054 6.604419 4.537521 46 H 5.807214 6.869167 8.447651 6.360155 4.012850 47 H 5.387749 6.975048 8.873094 7.526380 5.129138 48 H 6.710014 8.108905 9.924224 8.078541 5.684983 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462866 5.941264 4.488315 0.000000 45 H 4.550858 7.162897 6.057596 1.779487 0.000000 46 H 3.532111 6.495054 6.137296 4.755941 4.368275 47 H 4.903764 6.924687 6.030566 4.929584 4.843701 48 H 3.521061 5.198997 4.637176 4.447573 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368848 0.0723248 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2245230003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000061 0.000024 -0.000018 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1281 224. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 -0.000004453 -0.000002182 2 9 -0.000001265 -0.000001746 -0.000000606 3 9 0.000002186 0.000004322 0.000001373 4 8 0.000000796 0.000000966 0.000000229 5 7 -0.000003535 0.000001693 0.000001391 6 7 -0.000002467 0.000001659 0.000001385 7 7 -0.000003624 0.000002518 0.000002869 8 7 0.000000603 -0.000001077 -0.000000664 9 7 0.000001120 0.000001792 0.000000296 10 6 -0.000003518 0.000004106 0.000003243 11 6 -0.000004696 0.000001218 0.000002286 12 6 -0.000001681 -0.000000709 0.000000292 13 6 -0.000000837 0.000000201 0.000000172 14 6 0.000001821 -0.000001166 -0.000000953 15 6 0.000002581 -0.000001145 -0.000001309 16 6 0.000000657 -0.000002605 -0.000001223 17 6 0.000000005 -0.000004179 -0.000001753 18 6 0.000000474 -0.000002243 -0.000001330 19 6 0.000001378 0.000000670 0.000000327 20 6 0.000000626 -0.000001460 -0.000000788 21 6 -0.000000106 -0.000002243 -0.000001316 22 6 0.000000213 -0.000001537 -0.000000890 23 6 0.000000821 0.000000278 -0.000000086 24 6 0.000001501 0.000001084 0.000000030 25 6 0.000001311 0.000000215 -0.000000355 26 6 0.000000376 0.000000551 0.000000007 27 6 0.000001255 0.000002066 0.000000830 28 6 0.000000480 0.000003012 0.000001219 29 6 0.000001010 0.000001767 0.000000432 30 6 -0.000000239 0.000000134 0.000000443 31 6 -0.000000502 -0.000000199 -0.000000281 32 1 -0.000004015 0.000004255 0.000003378 33 1 -0.000003460 0.000001518 0.000001637 34 1 0.000000536 0.000000967 0.000000200 35 1 0.000000415 -0.000002334 -0.000001381 36 1 -0.000000249 -0.000004920 -0.000002311 37 1 -0.000000927 -0.000003411 -0.000001447 38 1 -0.000000525 -0.000002082 -0.000000835 39 1 0.000002404 0.000002227 0.000000405 40 1 0.000002099 0.000000827 -0.000000286 41 1 0.000001463 0.000003132 0.000000990 42 1 0.000000664 0.000002323 0.000001010 43 1 -0.000000802 -0.000000588 -0.000000038 44 1 -0.000002662 -0.000001214 -0.000000026 45 1 -0.000002248 -0.000000719 0.000000406 46 1 0.000003630 -0.000000204 -0.000001155 47 1 0.000003539 -0.000002385 -0.000002224 48 1 0.000003190 -0.000000880 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000704 RMS 0.000000162 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 106 DE= 6.50D-11 DEPred=-5.02D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00164 0.00302 0.00322 0.00389 0.00681 Eigenvalues --- 0.00995 0.01067 0.01296 0.01515 0.01654 Eigenvalues --- 0.01687 0.01829 0.01936 0.02100 0.02110 Eigenvalues --- 0.02153 0.02163 0.02192 0.02201 0.02203 Eigenvalues --- 0.02210 0.02222 0.02229 0.02230 0.02238 Eigenvalues --- 0.02265 0.02265 0.02289 0.02298 0.02473 Eigenvalues --- 0.02485 0.02824 0.02967 0.03596 0.04603 Eigenvalues --- 0.04951 0.05263 0.05318 0.05542 0.05625 Eigenvalues --- 0.05690 0.05992 0.06560 0.07080 0.07158 Eigenvalues --- 0.08193 0.08251 0.08788 0.09575 0.12724 Eigenvalues --- 0.15143 0.15620 0.15887 0.15964 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16026 0.16039 0.16111 0.16833 0.17998 Eigenvalues --- 0.19103 0.19847 0.21869 0.21993 0.22140 Eigenvalues --- 0.22693 0.23031 0.23432 0.23712 0.24190 Eigenvalues --- 0.24626 0.24820 0.24910 0.24974 0.25003 Eigenvalues --- 0.25327 0.25901 0.26077 0.27506 0.28206 Eigenvalues --- 0.29097 0.29531 0.30491 0.31932 0.32588 Eigenvalues --- 0.33292 0.33555 0.33931 0.34534 0.34621 Eigenvalues --- 0.34711 0.34919 0.35062 0.35410 0.35490 Eigenvalues --- 0.35518 0.35547 0.35586 0.35631 0.35761 Eigenvalues --- 0.35943 0.35950 0.36309 0.36419 0.37334 Eigenvalues --- 0.38920 0.39886 0.40477 0.42522 0.43064 Eigenvalues --- 0.43387 0.44173 0.45824 0.46021 0.46668 Eigenvalues --- 0.46958 0.47255 0.47606 0.47822 0.48033 Eigenvalues --- 0.48493 0.49131 0.50293 0.50912 0.52820 Eigenvalues --- 0.53637 0.53981 0.54752 0.57442 0.60035 Eigenvalues --- 0.65015 0.68757 1.30062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.92238223D-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: 0.55264 0.44736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 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2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.693606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964101 7.929972 6.648890 2 9 0 -2.037574 10.789919 2.893216 3 9 0 2.327153 9.578289 -0.075637 4 8 0 1.106929 8.410606 4.411576 5 7 0 1.141244 11.148687 5.065990 6 7 0 2.166196 10.869334 5.895490 7 7 0 2.746589 12.498018 4.439401 8 7 0 -0.478317 7.356325 6.487913 9 7 0 3.707252 4.246990 12.059634 10 6 0 3.101848 11.703137 5.483589 11 6 0 1.507978 12.114939 4.202007 12 6 0 -0.087019 10.386186 5.128829 13 6 0 -0.047944 9.169277 4.169091 14 6 0 -1.327981 8.296885 4.356259 15 6 0 -1.292851 7.067504 3.438574 16 6 0 -1.457403 7.851000 5.789336 17 6 0 -2.195839 7.247695 8.025659 18 6 0 -0.874412 7.014077 7.765975 19 6 0 2.936617 4.718654 11.336187 20 6 0 0.109129 6.433432 8.698341 21 6 0 -0.140593 6.390760 10.075617 22 6 0 0.781083 5.827123 10.943563 23 6 0 1.976447 5.303292 10.438311 24 6 0 2.241938 5.350157 9.065999 25 6 0 1.311233 5.912846 8.205215 26 6 0 0.046139 9.669474 2.732558 27 6 0 1.161522 9.374763 1.949905 28 6 0 1.245207 9.874599 0.659135 29 6 0 0.256644 10.669353 0.100956 30 6 0 -0.860705 10.970351 0.873268 31 6 0 -0.943754 10.468647 2.161018 32 1 0 4.072702 11.744303 5.955797 33 1 0 0.845843 12.498939 3.437792 34 1 0 1.017198 8.018947 5.297470 35 1 0 -2.197830 8.911676 4.109454 36 1 0 -2.752746 7.038278 8.926585 37 1 0 -1.053494 6.817962 10.477063 38 1 0 0.588026 5.797047 12.009908 39 1 0 3.171633 4.944561 8.683165 40 1 0 1.506333 5.947760 7.139661 41 1 0 1.959996 8.766602 2.354917 42 1 0 0.366808 11.039879 -0.911004 43 1 0 -1.666943 11.587365 0.494301 44 1 0 -0.928754 11.038030 4.887281 45 1 0 -0.183393 10.043591 6.160900 46 1 0 -0.398637 6.477189 3.647673 47 1 0 -2.175056 6.444788 3.602905 48 1 0 -1.273702 7.373800 2.390229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810700 0.000000 3 F 8.713987 5.415992 0.000000 4 O 4.670104 4.225452 4.794529 0.000000 5 N 5.451564 3.867111 5.505348 2.815408 0.000000 6 N 5.960487 5.166396 6.111224 3.060946 1.347826 7 N 7.639428 5.310038 5.393172 4.404111 2.188708 8 N 2.556190 5.209865 7.475826 2.817036 4.361978 9 N 9.345986 12.642632 13.326373 9.087913 10.155238 10 C 7.238124 5.827320 6.001677 3.996207 2.079849 11 C 6.595505 4.004941 5.040226 3.731869 1.347073 12 C 4.076907 2.994266 5.793737 2.417205 1.447061 13 C 4.023587 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438192 3.838433 15 C 3.720626 3.835153 5.635437 2.917122 5.022883 16 C 1.736436 4.166695 7.190570 2.964318 4.260391 17 C 1.717912 6.238138 9.566614 5.032120 5.925664 18 C 2.540383 6.273253 8.849637 4.138598 5.333646 19 C 8.191568 11.527644 12.418422 8.057822 9.158823 20 C 3.985552 7.568804 9.580837 4.825057 6.040932 21 C 4.699343 8.633540 10.922365 6.141453 7.026900 22 C 6.073927 9.868244 11.742416 7.031885 7.936914 23 C 6.757824 10.155979 11.355250 6.836154 7.982985 24 C 6.292909 9.274076 10.072431 5.684914 7.129835 25 C 4.976889 7.950955 9.112633 4.546674 6.107181 26 C 5.236895 2.371300 3.619019 2.351410 2.971907 27 C 6.417838 3.623081 2.345834 2.644315 3.585694 28 C 7.574761 4.074994 1.341006 4.030287 4.588516 29 C 7.794411 3.615893 2.347043 4.940280 5.065949 30 C 6.857549 2.344731 3.605647 4.789937 4.649572 31 C 5.537839 1.354906 4.061304 3.675030 3.639854 32 H 8.034059 6.901140 6.642044 4.721648 3.120891 33 H 6.760346 3.395792 4.802984 4.210806 2.135760 34 H 4.205353 4.773925 5.746112 0.972757 3.140739 35 H 2.828365 2.243371 6.199582 3.356156 4.131416 36 H 2.455135 7.140576 10.644108 6.096366 6.852942 37 H 4.420622 8.617401 11.419618 6.632804 7.269922 38 H 6.775507 10.720850 12.782126 8.051993 8.784309 39 H 7.120266 9.737944 9.944908 5.875623 7.463083 40 H 4.914754 7.351059 8.118806 3.696969 5.610975 41 H 6.586721 4.512665 2.588674 2.254840 3.700622 42 H 8.827144 4.507285 2.583996 5.982534 6.027939 43 H 7.275858 2.555011 4.507107 5.755971 5.383186 44 H 4.111683 2.295068 6.112473 3.357627 2.080642 45 H 3.526735 3.830502 6.738971 2.718769 2.043215 46 H 4.207076 4.674929 5.559657 2.566784 5.119155 47 H 3.479423 4.404852 6.604573 3.910219 5.938445 48 H 4.615513 3.536433 4.889420 3.290625 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436851 6.405734 0.000000 9 N 9.177524 11.272546 7.630925 0.000000 10 C 1.319218 1.359549 5.720229 9.960171 0.000000 11 C 2.202878 1.318052 5.640492 11.335066 2.086254 12 C 2.428617 3.600622 3.343693 10.006112 3.468298 13 C 3.282235 4.354653 2.974719 10.029510 4.250828 14 C 4.603912 5.853081 2.480027 10.054710 5.700598 15 C 5.696960 6.841725 3.169441 10.357557 6.707053 16 C 4.717211 6.410199 1.300509 8.887024 5.976555 17 C 6.056503 8.053243 2.307887 7.753945 7.374182 18 C 5.254237 7.365551 1.381110 6.861772 6.557988 19 C 8.247762 10.398090 6.490365 1.157463 9.113902 20 C 5.636020 7.866001 2.466336 5.387514 6.860086 21 C 6.546171 8.797804 3.730682 4.830940 7.734435 22 C 7.268112 9.521984 4.876203 3.507834 8.350138 23 C 7.187075 9.399156 5.083941 2.596179 8.171525 24 C 6.365467 8.529478 4.251002 3.510836 7.343940 25 C 5.534669 7.720499 2.869712 4.834514 6.643871 26 C 3.992299 4.266896 4.441667 11.393043 4.587081 27 C 4.337136 4.297062 5.230362 11.618150 4.655439 28 C 5.408987 4.840133 6.579278 12.950020 5.483250 29 C 6.104343 5.325969 7.232534 14.005835 6.175486 30 C 5.864729 5.297512 6.688172 13.827674 6.123223 31 C 4.876333 4.788320 5.350253 12.582665 5.378693 32 H 2.098565 2.150842 6.344232 9.674714 1.080385 33 H 3.230979 2.148501 6.123979 12.272672 3.147721 34 H 3.130899 4.877412 2.023064 8.197006 4.237176 35 H 5.105593 6.117025 3.321583 10.946901 6.145494 36 H 6.932569 8.954679 3.349821 7.703171 8.239624 37 H 6.911645 9.119048 4.066200 5.637298 8.128136 38 H 8.099680 10.338036 5.836168 3.483492 9.153909 39 H 6.624573 8.674382 4.894678 3.489131 7.478001 40 H 5.119108 7.192741 2.519458 5.651796 6.197791 41 H 4.123064 4.345948 5.001591 10.847180 4.440231 42 H 7.042389 6.034596 8.308236 15.017967 6.986499 43 H 6.661934 5.989354 7.432222 14.714618 6.902736 44 H 3.259396 3.979988 4.039786 10.911161 4.128402 45 H 2.504568 4.191964 2.723108 9.139626 3.742413 46 H 5.560754 6.838835 2.974256 9.622536 6.552444 47 H 6.609010 7.846267 3.468875 10.533192 7.683288 48 H 6.028143 6.827844 4.174202 11.317430 6.888938 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331502 1.550319 0.000000 14 C 4.758571 2.549908 1.560319 0.000000 15 C 5.822720 3.914670 2.549686 1.534521 0.000000 16 C 5.430863 2.956584 2.519845 1.506410 2.483349 17 C 7.213088 4.763283 4.814461 3.913882 4.678590 18 C 6.663065 4.352659 4.273816 3.671169 4.347912 19 C 10.375093 8.932781 8.948905 8.928041 9.261629 20 C 7.379249 5.329555 5.293734 4.938767 5.480214 21 C 8.365602 6.359010 6.528076 6.144449 6.770230 22 C 9.247355 7.439743 7.599391 7.344415 7.884453 23 C 9.247135 7.634416 7.638529 7.541366 7.924461 24 C 8.364173 6.803450 6.618832 6.603724 6.863813 25 C 7.384467 5.606249 5.361157 5.240568 5.552959 26 C 3.205706 2.504700 1.524033 2.531524 3.010249 27 C 3.563784 3.561936 2.535709 3.626291 3.682869 28 C 4.200014 4.691983 3.806509 4.772757 4.695402 29 C 4.524840 5.047553 4.346576 5.123206 5.149169 30 C 4.242787 4.364588 3.842772 4.415540 4.690390 31 C 3.589834 3.090096 2.554055 3.111795 3.649903 32 H 3.129051 4.453273 5.177142 6.603832 7.549703 33 H 1.081621 2.862440 3.524245 4.819372 5.837336 34 H 4.268261 2.617547 1.931586 2.542242 3.114011 35 H 4.899232 2.769265 2.166085 1.093398 2.161026 36 H 8.139281 5.721673 5.872892 4.949942 5.678945 37 H 8.602061 6.501532 6.806638 6.302920 7.046978 38 H 10.085901 8.298502 8.558902 8.276389 8.866765 39 H 8.617589 7.270722 6.970707 7.085670 7.207235 40 H 6.831099 5.126582 4.649541 4.615089 4.773605 41 H 3.850639 3.808925 2.735909 3.877731 3.826521 42 H 5.347981 6.092032 5.429414 6.175790 6.119890 43 H 4.909739 5.041610 4.687472 5.084966 5.407202 44 H 2.750817 1.091680 2.187204 2.820505 4.242216 45 H 3.314888 1.091709 2.179466 2.760035 4.183186 46 H 5.977181 4.191800 2.764453 2.162653 1.091702 47 H 6.787803 4.714123 3.502572 2.171483 1.092275 48 H 5.787805 4.240591 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724372 1.399728 26 C 3.861525 6.237659 5.764879 10.338661 6.787231 27 C 4.890997 7.260239 6.598828 10.626975 7.436420 28 C 6.141499 8.544419 7.948744 11.976814 8.818228 29 C 6.575616 8.973479 8.566962 12.993209 9.585396 30 C 5.852702 8.172970 7.947433 12.766206 9.097031 31 C 4.503399 6.807074 6.584406 11.502322 7.754232 32 H 6.765174 7.987391 7.079952 8.921829 7.171946 33 H 5.695440 7.607622 7.195564 11.282234 8.062660 34 H 2.528595 4.285026 3.268251 7.144382 3.860618 35 H 2.120205 4.255056 4.326946 9.806612 5.702775 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738432 2.724066 4.589790 2.159492 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184627 5.877626 4.636228 2.672974 3.405275 40 H 3.772192 4.022549 2.682769 4.600787 2.148847 41 H 4.930738 7.192729 6.354900 9.899640 7.007740 42 H 7.641417 10.040506 9.645603 14.019824 10.659515 43 H 6.483959 8.708261 8.626720 13.635191 9.850062 44 H 3.354152 5.081492 4.947932 9.821609 6.066606 45 H 2.562932 3.917180 3.497389 8.054379 4.422378 46 H 2.755914 4.794828 4.180314 8.563271 5.076317 47 H 2.696838 4.495091 4.398513 9.429336 5.584004 48 H 3.437352 5.711769 5.402543 10.237516 6.526009 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043963 9.095296 9.064672 7.974366 6.757418 27 C 8.753683 9.675554 9.449551 8.246426 7.150957 28 C 10.135467 11.061958 10.819605 9.598927 8.523096 29 C 10.860847 11.886309 11.773413 10.611655 9.455978 30 C 10.304097 11.426245 11.474103 10.408352 9.168048 31 C 8.939525 10.082256 10.184403 9.166588 7.897633 32 H 7.961482 8.409850 8.122429 7.342354 6.833117 33 H 9.074338 10.042605 10.102617 9.204937 8.143803 34 H 5.179011 6.061205 5.892639 4.777472 3.602374 35 H 6.795759 8.068050 8.396396 7.547403 6.171043 36 H 2.926242 4.245355 5.259349 5.274093 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346634 9.153972 8.794092 7.535927 6.541468 42 H 11.940586 12.956666 12.818203 11.637424 10.501612 43 H 11.006182 12.180323 12.314512 11.298500 10.026360 44 H 7.009789 8.170413 8.493607 7.737369 6.503364 45 H 5.354439 6.448463 6.740297 6.029109 4.845224 46 H 6.433702 7.419187 7.289158 6.131973 4.900340 47 H 6.785128 7.937602 8.078414 7.110095 5.798140 48 H 7.830420 8.931621 8.923122 7.811578 6.529191 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559442 5.489704 6.288494 7.070854 7.125279 33 H 3.023698 3.474757 3.842862 3.850845 3.438847 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739616 4.020366 4.968543 5.018159 4.061889 36 H 7.288547 8.333950 9.611403 10.006641 9.159527 37 H 8.325724 9.173656 10.536545 11.145101 10.464816 38 H 10.067699 10.692642 12.078839 12.871375 12.364733 39 H 8.216036 8.306866 9.612567 10.720294 10.656659 40 H 5.950284 6.228708 7.581917 8.567294 8.372393 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970376 4.894578 4.944693 4.015159 45 H 3.456324 4.470862 5.686728 6.108038 5.410793 46 H 3.350515 3.703032 4.814143 5.530175 5.300880 47 H 4.011211 4.738134 5.668119 6.001979 5.446021 48 H 2.670073 3.182461 3.949124 4.294578 3.925164 31 32 33 34 35 31 C 0.000000 32 H 6.418137 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862898 4.853668 0.000000 35 H 2.791642 7.124067 4.752213 3.541858 0.000000 36 H 7.798255 8.806759 8.537887 5.323971 5.198299 37 H 9.082740 8.425472 9.242961 5.705990 6.799971 38 H 11.007762 9.174153 10.884071 7.083632 8.937510 39 H 9.486324 7.381528 9.486404 5.055331 8.092464 40 H 7.157390 6.448853 7.553676 2.814736 5.629190 41 H 3.371398 5.128017 4.042807 3.179068 4.515193 42 H 3.388392 7.834719 4.611979 6.934997 6.025912 43 H 2.133653 7.924398 3.976078 6.558098 4.528850 44 H 2.785127 5.162859 2.717437 3.615224 2.595564 45 H 4.093638 4.587901 3.808329 2.507213 3.089922 46 H 4.294070 7.284422 6.152581 2.665228 3.062199 47 H 4.448211 8.523816 6.768000 3.942083 2.518461 48 H 3.120814 7.771654 5.644192 3.757192 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310839 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288177 4.957762 4.297554 0.000000 40 H 4.745743 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879616 10.194087 7.491514 5.571845 42 H 11.068992 12.228243 13.945830 11.707605 9.593821 43 H 9.642436 11.080572 13.085177 11.601558 9.275539 44 H 5.970004 7.005013 8.972199 8.267544 6.075666 45 H 4.825194 5.458116 7.269053 6.604403 4.537509 46 H 5.807199 6.869173 8.447666 6.360185 4.012878 47 H 5.387720 6.975042 8.873099 7.526407 5.129162 48 H 6.709999 8.108905 9.924233 8.078567 5.685006 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941261 4.488314 0.000000 45 H 4.550860 7.162900 6.057598 1.779488 0.000000 46 H 3.532107 6.495043 6.137284 4.755936 4.368280 47 H 4.903769 6.924688 6.030563 4.929580 4.843701 48 H 3.521073 5.198995 4.637166 4.447565 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368843 0.0723249 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240252162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000032 -0.000010 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3230 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2346 1316. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000004297 -0.000002100 2 9 -0.000001195 -0.000001900 -0.000000558 3 9 0.000001971 0.000004359 0.000001532 4 8 0.000000766 0.000001380 0.000000390 5 7 -0.000002895 0.000001020 0.000001427 6 7 -0.000003017 0.000002219 0.000002183 7 7 -0.000004098 0.000003216 0.000002775 8 7 0.000000790 -0.000001381 -0.000000972 9 7 0.000001280 0.000001586 0.000000440 10 6 -0.000003887 0.000003194 0.000002723 11 6 -0.000003406 0.000001893 0.000001761 12 6 -0.000002149 -0.000000397 0.000000424 13 6 0.000000011 -0.000000107 -0.000000073 14 6 0.000000845 -0.000001544 -0.000001030 15 6 0.000002875 -0.000001241 -0.000001539 16 6 0.000000623 -0.000002220 -0.000001364 17 6 0.000000091 -0.000003894 -0.000001959 18 6 0.000000376 -0.000002312 -0.000001020 19 6 0.000001307 0.000000875 0.000000316 20 6 0.000000640 -0.000001434 -0.000000948 21 6 -0.000000182 -0.000002184 -0.000001080 22 6 -0.000000189 -0.000001351 -0.000000608 23 6 0.000000889 0.000000188 -0.000000296 24 6 0.000001745 0.000000949 -0.000000249 25 6 0.000001411 0.000000223 -0.000000377 26 6 0.000000252 0.000000640 0.000000215 27 6 0.000000931 0.000002295 0.000000854 28 6 0.000001247 0.000002775 0.000001016 29 6 0.000000539 0.000001830 0.000000731 30 6 -0.000000320 0.000000250 0.000000195 31 6 -0.000000348 -0.000000362 0.000000002 32 1 -0.000004141 0.000004277 0.000003347 33 1 -0.000003551 0.000001286 0.000001711 34 1 0.000000687 0.000000833 0.000000245 35 1 0.000000366 -0.000002506 -0.000001298 36 1 -0.000000234 -0.000004875 -0.000002328 37 1 -0.000000856 -0.000003462 -0.000001421 38 1 -0.000000546 -0.000002066 -0.000000793 39 1 0.000002414 0.000002179 0.000000358 40 1 0.000002101 0.000000775 -0.000000241 41 1 0.000001514 0.000003052 0.000001013 42 1 0.000000705 0.000002346 0.000000887 43 1 -0.000000762 -0.000000589 -0.000000073 44 1 -0.000002633 -0.000001290 0.000000214 45 1 -0.000002181 -0.000000885 0.000000221 46 1 0.000003488 -0.000000222 -0.000001149 47 1 0.000003557 -0.000002312 -0.000002197 48 1 0.000003122 -0.000000806 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000077 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 107 DE= -4.64D-11 DEPred=-4.69D-11 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00257 0.00335 0.00441 0.00683 Eigenvalues --- 0.01025 0.01080 0.01295 0.01488 0.01666 Eigenvalues --- 0.01682 0.01830 0.01932 0.02101 0.02116 Eigenvalues --- 0.02153 0.02163 0.02193 0.02201 0.02203 Eigenvalues --- 0.02211 0.02223 0.02229 0.02231 0.02239 Eigenvalues --- 0.02265 0.02271 0.02295 0.02306 0.02483 Eigenvalues --- 0.02487 0.02781 0.02973 0.03583 0.04621 Eigenvalues --- 0.04964 0.05347 0.05427 0.05589 0.05601 Eigenvalues --- 0.05691 0.05976 0.06521 0.06970 0.07655 Eigenvalues --- 0.08128 0.08346 0.08754 0.09603 0.12941 Eigenvalues --- 0.15417 0.15596 0.15902 0.15983 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16014 Eigenvalues --- 0.16030 0.16071 0.16150 0.16857 0.18470 Eigenvalues --- 0.19087 0.19845 0.21875 0.22030 0.22287 Eigenvalues --- 0.22961 0.23084 0.23570 0.23774 0.24331 Eigenvalues --- 0.24610 0.24877 0.24968 0.24978 0.25006 Eigenvalues --- 0.25374 0.25949 0.26147 0.27946 0.28356 Eigenvalues --- 0.29136 0.29524 0.30647 0.32033 0.32787 Eigenvalues --- 0.33406 0.33626 0.34022 0.34550 0.34630 Eigenvalues --- 0.34723 0.34893 0.35057 0.35407 0.35491 Eigenvalues --- 0.35526 0.35548 0.35585 0.35645 0.35769 Eigenvalues --- 0.35969 0.36060 0.36325 0.36487 0.37404 Eigenvalues --- 0.39046 0.39977 0.40640 0.42523 0.43091 Eigenvalues --- 0.43678 0.44091 0.45824 0.46015 0.46687 Eigenvalues --- 0.46975 0.47286 0.47635 0.47806 0.48041 Eigenvalues --- 0.48536 0.49404 0.50452 0.51047 0.53126 Eigenvalues --- 0.53619 0.54100 0.54881 0.57490 0.60365 Eigenvalues --- 0.65072 0.70006 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.19857936D-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: 0.57607 0.42393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94858 -0.00000 0.00000 -0.00000 0.00000 2.94858 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58291 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 -0.00000 2.63562 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 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-0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.961816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964103 7.929974 6.648893 2 9 0 -2.037577 10.789920 2.893211 3 9 0 2.327148 9.578277 -0.075638 4 8 0 1.106926 8.410615 4.411581 5 7 0 1.141244 11.148689 5.065993 6 7 0 2.166176 10.869350 5.895523 7 7 0 2.746613 12.497991 4.439402 8 7 0 -0.478318 7.356331 6.487914 9 7 0 3.707261 4.246991 12.059625 10 6 0 3.101843 11.703135 5.483619 11 6 0 1.508005 12.114915 4.201992 12 6 0 -0.087024 10.386195 5.128825 13 6 0 -0.047948 9.169283 4.169092 14 6 0 -1.327985 8.296891 4.356262 15 6 0 -1.292858 7.067511 3.438576 16 6 0 -1.457405 7.851006 5.789338 17 6 0 -2.195838 7.247696 8.025660 18 6 0 -0.874411 7.014080 7.765975 19 6 0 2.936625 4.718655 11.336180 20 6 0 0.109131 6.433434 8.698340 21 6 0 -0.140597 6.390744 10.075614 22 6 0 0.781081 5.827107 10.943558 23 6 0 1.976453 5.303293 10.438306 24 6 0 2.241950 5.350176 9.065996 25 6 0 1.311242 5.912865 8.205214 26 6 0 0.046135 9.669474 2.732556 27 6 0 1.161518 9.374759 1.949905 28 6 0 1.245203 9.874590 0.659133 29 6 0 0.256641 10.669345 0.100952 30 6 0 -0.860707 10.970346 0.873263 31 6 0 -0.943758 10.468646 2.161014 32 1 0 4.072687 11.744306 5.955847 33 1 0 0.845888 12.498899 3.437752 34 1 0 1.017192 8.018955 5.297474 35 1 0 -2.197834 8.911683 4.109458 36 1 0 -2.752745 7.038277 8.926586 37 1 0 -1.053504 6.817931 10.477061 38 1 0 0.588019 5.797016 12.009901 39 1 0 3.171650 4.944594 8.683161 40 1 0 1.506347 5.947792 7.139661 41 1 0 1.959991 8.766598 2.354919 42 1 0 0.366806 11.039868 -0.911009 43 1 0 -1.666944 11.587361 0.494294 44 1 0 -0.928755 11.038043 4.887271 45 1 0 -0.183404 10.043603 6.160896 46 1 0 -0.398641 6.477198 3.647669 47 1 0 -2.175060 6.444792 3.602912 48 1 0 -1.273717 7.373807 2.390231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810706 0.000000 3 F 8.713986 5.415992 0.000000 4 O 4.670103 4.225452 4.794529 0.000000 5 N 5.451565 3.867118 5.505355 2.815401 0.000000 6 N 5.960474 5.166404 6.111264 3.060959 1.347826 7 N 7.639431 5.310055 5.393169 4.404088 2.188708 8 N 2.556190 5.209867 7.475822 2.817033 4.361974 9 N 9.345988 12.642636 13.326363 9.087909 10.155234 10 C 7.238115 5.827334 6.001709 3.996204 2.079849 11 C 6.595514 4.004956 5.040203 3.731840 1.347073 12 C 4.076912 2.994264 5.793737 2.417204 1.447061 13 C 4.023588 2.865826 4.881198 1.402894 2.477228 14 C 2.840364 2.976446 5.885889 2.438194 3.838432 15 C 3.720623 3.835148 5.635432 2.917127 5.022883 16 C 1.736436 4.166698 7.190567 2.964317 4.260390 17 C 1.717912 6.238143 9.566611 5.032117 5.925664 18 C 2.540383 6.273257 8.849632 4.138595 5.333644 19 C 8.191569 11.527648 12.418413 8.057818 9.158819 20 C 3.985553 7.568808 9.580831 4.825053 6.040929 21 C 4.699343 8.633551 10.922365 6.141454 7.026909 22 C 6.073927 9.868254 11.742414 7.031885 7.936921 23 C 6.757825 10.155982 11.355241 6.836150 7.982981 24 C 6.292910 9.274073 10.072416 5.684904 7.129819 25 C 4.976890 7.950952 9.112619 4.546664 6.107164 26 C 5.236896 2.371300 3.619019 2.351410 2.971913 27 C 6.417838 3.623081 2.345834 2.644315 3.585700 28 C 7.574762 4.074995 1.341005 4.030287 4.588524 29 C 7.794413 3.615893 2.347043 4.940280 5.065957 30 C 6.857553 2.344731 3.605647 4.789937 4.649580 31 C 5.537843 1.354906 4.061305 3.675030 3.639862 32 H 8.034044 6.901154 6.642093 4.721651 3.120891 33 H 6.760365 3.395808 4.802924 4.210766 2.135760 34 H 4.205349 4.773924 5.746112 0.972757 3.140734 35 H 2.828365 2.243371 6.199584 3.356157 4.131415 36 H 2.455134 7.140582 10.644105 6.096364 6.852942 37 H 4.420622 8.617418 11.419623 6.632809 7.269941 38 H 6.775507 10.720863 12.782127 8.051996 8.784323 39 H 7.120267 9.737937 9.944887 5.875609 7.463059 40 H 4.914756 7.351050 8.118785 3.696952 5.610947 41 H 6.586718 4.512665 2.588674 2.254840 3.700625 42 H 8.827146 4.507285 2.583996 5.982534 6.027947 43 H 7.275863 2.555011 4.507107 5.755971 5.383195 44 H 4.111696 2.295066 6.112470 3.357627 2.080644 45 H 3.526734 3.830497 6.738973 2.718769 2.043213 46 H 4.207077 4.674922 5.559644 2.566788 5.119152 47 H 3.479418 4.404851 6.604570 3.910222 5.938444 48 H 4.615509 3.536424 4.889420 3.290636 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436844 6.405720 0.000000 9 N 9.177513 11.272518 7.630926 0.000000 10 C 1.319218 1.359549 5.720216 9.960144 0.000000 11 C 2.202878 1.318052 5.640483 11.335051 2.086254 12 C 2.428616 3.600623 3.343698 10.006120 3.468297 13 C 3.282246 4.354646 2.974719 10.029510 4.250832 14 C 4.603915 5.853076 2.480027 10.054711 5.700598 15 C 5.696972 6.841717 3.169441 10.357558 6.707057 16 C 4.717204 6.410192 1.300509 8.887024 5.976547 17 C 6.056487 8.053240 2.307886 7.753946 7.374167 18 C 5.254224 7.365541 1.381110 6.861773 6.557971 19 C 8.247751 10.398063 6.490365 1.157463 9.113875 20 C 5.636006 7.865984 2.466336 5.387515 6.860066 21 C 6.546165 8.797803 3.730683 4.830941 7.734425 22 C 7.268106 9.521977 4.876204 3.507835 8.350124 23 C 7.187063 9.399132 5.083941 2.596179 8.171500 24 C 6.365447 8.529438 4.251001 3.510837 7.343904 25 C 5.534648 7.720461 2.869710 4.834515 6.643836 26 C 3.992322 4.266897 4.441666 11.393041 4.587099 27 C 4.337170 4.297058 5.230358 11.618144 4.655463 28 C 5.409022 4.840134 6.579274 12.950013 5.483279 29 C 6.104373 5.325979 7.232532 14.005830 6.175516 30 C 5.864752 5.297528 6.688171 13.827673 6.123248 31 C 4.876352 4.788332 5.350253 12.582665 5.378713 32 H 2.098565 2.150842 6.344216 9.674678 1.080385 33 H 3.230979 2.148501 6.123971 12.272659 3.147721 34 H 3.130908 4.877392 2.023059 8.197004 4.237169 35 H 5.105592 6.117027 3.321583 10.946902 6.145494 36 H 6.932550 8.954677 3.349821 7.703174 8.239607 37 H 6.911645 9.119063 4.066203 5.637298 8.128136 38 H 8.099678 10.338039 5.836170 3.483493 9.153902 39 H 6.624549 8.674328 4.894676 3.489132 7.477956 40 H 5.119081 7.192688 2.519455 5.651796 6.197746 41 H 4.123100 4.345934 5.001586 10.847172 4.440252 42 H 7.042420 6.034609 8.308234 15.017962 6.986531 43 H 6.661953 5.989375 7.432222 14.714618 6.902760 44 H 3.259390 3.979996 4.039797 10.911173 4.128402 45 H 2.504557 4.191964 2.723114 9.139639 3.742406 46 H 5.560768 6.838817 2.974259 9.622539 6.552444 47 H 6.609017 7.846260 3.468872 10.533187 7.683289 48 H 6.028163 6.827841 4.174203 11.317434 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550319 0.000000 14 C 4.758566 2.549908 1.560319 0.000000 15 C 5.822708 3.914670 2.549686 1.534522 0.000000 16 C 5.430861 2.956587 2.519846 1.506410 2.483349 17 C 7.213094 4.763290 4.814462 3.913881 4.678588 18 C 6.663063 4.352666 4.273817 3.671169 4.347912 19 C 10.375079 8.932789 8.948906 8.928042 9.261630 20 C 7.379243 5.329562 5.293735 4.938767 5.480214 21 C 8.365612 6.359027 6.528083 6.144451 6.770228 22 C 9.247360 7.439759 7.599396 7.344417 7.884451 23 C 9.247122 7.634424 7.638529 7.541366 7.924461 24 C 8.364144 6.803449 6.618827 6.603723 6.863815 25 C 7.384439 5.606247 5.361151 5.240566 5.552961 26 C 3.205696 2.504700 1.524033 2.531523 3.010246 27 C 3.563763 3.561937 2.535709 3.626290 3.682865 28 C 4.199996 4.691984 3.806509 4.772756 4.695397 29 C 4.524832 5.047552 4.346576 5.123206 5.149164 30 C 4.242790 4.364587 3.842771 4.415540 4.690385 31 C 3.589837 3.090095 2.554055 3.111794 3.649898 32 H 3.129050 4.453272 5.177149 6.603833 7.549711 33 H 1.081621 2.862442 3.524223 4.819363 5.837313 34 H 4.268240 2.617550 1.931587 2.542241 3.114013 35 H 4.899234 2.769262 2.166085 1.093398 2.161027 36 H 8.139290 5.721680 5.872893 4.949941 5.678942 37 H 8.602086 6.501556 6.806650 6.302924 7.046975 38 H 10.085915 8.298522 8.558910 8.276391 8.866762 39 H 8.617547 7.270715 6.970698 7.085667 7.207238 40 H 6.831055 5.126570 4.649529 4.615086 4.773610 41 H 3.850610 3.808927 2.735909 3.877730 3.826518 42 H 5.347975 6.092031 5.429414 6.175790 6.119885 43 H 4.909749 5.041609 4.687471 5.084966 5.407197 44 H 2.750829 1.091680 2.187205 2.820509 4.242218 45 H 3.314891 1.091709 2.179465 2.760032 4.183185 46 H 5.977159 4.191800 2.764451 2.162653 1.091702 47 H 6.787795 4.714123 3.502572 2.171483 1.092275 48 H 5.787794 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230058 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756811 2.486501 3.724373 1.399727 26 C 3.861525 6.237660 5.764879 10.338659 6.787230 27 C 4.890995 7.260237 6.598825 10.626969 7.436416 28 C 6.141498 8.544417 7.948742 11.976807 8.818224 29 C 6.575616 8.973479 8.566961 12.993204 9.585394 30 C 5.852702 8.172973 7.947434 12.766205 9.097031 31 C 4.503400 6.807077 6.584408 11.502323 7.754233 32 H 6.765163 7.987368 7.079929 8.921793 7.171918 33 H 5.695440 7.607637 7.195568 11.282222 8.062659 34 H 2.528590 4.285021 3.268246 7.144380 3.860613 35 H 2.120205 4.255055 4.326946 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817170 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772191 4.022552 2.682769 4.600787 2.148847 41 H 4.930735 7.192725 6.354895 9.899632 7.007733 42 H 7.641416 10.040506 9.645603 14.019819 10.659513 43 H 6.483961 8.708266 8.626723 13.635192 9.850064 44 H 3.354162 5.081507 4.947946 9.821621 6.066620 45 H 2.562931 3.917184 3.497397 8.054391 4.422388 46 H 2.755917 4.794830 4.180317 8.563275 5.076320 47 H 2.696836 4.495084 4.398508 9.429332 5.583999 48 H 3.437352 5.711766 5.402543 10.237520 6.526010 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095300 9.064670 7.974358 6.757410 27 C 8.753685 9.675555 9.449546 8.246414 7.150945 28 C 10.135469 11.061959 10.819599 9.598915 8.523084 29 C 10.860851 11.886311 11.773409 10.611645 9.455968 30 C 10.304105 11.426251 11.474102 10.408345 9.168041 31 C 8.939532 10.082263 10.184403 9.166582 7.897627 32 H 7.961462 8.409827 8.122395 7.342311 6.833077 33 H 9.074355 10.042616 10.102608 9.204909 8.143776 34 H 5.179012 6.061205 5.892636 4.777464 3.602364 35 H 6.795761 8.068052 8.396396 7.547402 6.171041 36 H 2.926240 4.245354 5.259351 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346633 9.153969 8.794084 7.535913 6.541454 42 H 11.940590 12.956668 12.818199 11.637413 10.501602 43 H 11.006191 12.180331 12.314513 11.298495 10.026354 44 H 7.009813 8.170434 8.493620 7.737372 6.503367 45 H 5.354459 6.448483 6.740309 6.029113 4.845225 46 H 6.433703 7.419188 7.289162 6.131978 4.900346 47 H 6.785118 7.937593 8.078409 7.110094 5.798140 48 H 7.830420 8.931622 8.923124 7.811582 6.529195 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381878 2.720312 2.392716 1.384523 32 H 5.559465 5.489739 6.288536 7.070894 7.125311 33 H 3.023666 3.474704 3.842808 3.850807 3.438829 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739617 4.020367 4.968545 5.018161 4.061891 36 H 7.288548 8.333948 9.611402 10.006642 9.159530 37 H 8.325735 9.173663 10.536553 11.145112 10.464830 38 H 10.067706 10.692646 12.078843 12.871382 12.364743 39 H 8.216023 8.306849 9.612549 10.720278 10.656646 40 H 5.950270 6.228690 7.581898 8.567277 8.372379 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108036 5.410790 46 H 3.350505 3.703020 4.814130 5.530162 5.300869 47 H 4.011209 4.738131 5.668117 6.001978 5.446021 48 H 2.670071 3.182462 3.949123 4.294574 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418160 0.000000 33 H 2.992461 4.162024 0.000000 34 H 4.436631 4.862895 4.853640 0.000000 35 H 2.791644 7.124068 4.752216 3.541855 0.000000 36 H 7.798258 8.806732 8.537907 5.323966 5.198298 37 H 9.082753 8.425461 9.242996 5.705994 6.799975 38 H 11.007772 9.174135 10.884093 7.083635 8.937513 39 H 9.486313 7.381477 9.486359 5.055320 8.092461 40 H 7.157378 6.448806 7.553631 2.814718 5.629186 41 H 3.371398 5.128052 4.042750 3.179068 4.515193 42 H 3.388392 7.834762 4.611943 6.934997 6.025914 43 H 2.133653 7.924428 3.976075 6.558098 4.528853 44 H 2.785124 5.162857 2.717456 3.615228 2.595565 45 H 4.093636 4.587892 3.808338 2.507216 3.089914 46 H 4.294060 7.284428 6.152545 2.665231 3.062199 47 H 4.448210 8.523819 6.767985 3.942081 2.518463 48 H 3.120808 7.771674 5.644165 3.757198 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269449 8.879620 10.194087 7.491494 5.571823 42 H 11.068993 12.228253 13.945837 11.707588 9.593804 43 H 9.642442 11.080587 13.085189 11.601547 9.275527 44 H 5.970019 7.005045 8.972225 8.267540 6.075659 45 H 4.825199 5.458143 7.269076 6.604401 4.537501 46 H 5.807201 6.869173 8.447667 6.360192 4.012887 47 H 5.387713 6.975030 8.873088 7.526409 5.129168 48 H 6.709996 8.108903 9.924232 8.078572 5.685012 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941257 4.488309 0.000000 45 H 4.550862 7.162898 6.057595 1.779488 0.000000 46 H 3.532096 6.495030 6.137274 4.755938 4.368282 47 H 4.903766 6.924687 6.030564 4.929584 4.843698 48 H 3.521077 5.198991 4.637158 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241936104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000014 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000004350 -0.000002116 2 9 -0.000001181 -0.000001869 -0.000000587 3 9 0.000002087 0.000004319 0.000001473 4 8 0.000000775 0.000001158 0.000000337 5 7 -0.000002855 0.000001320 0.000001199 6 7 -0.000003030 0.000001804 0.000001749 7 7 -0.000004052 0.000003170 0.000002798 8 7 0.000000818 -0.000001291 -0.000000706 9 7 0.000001312 0.000001612 0.000000483 10 6 -0.000003614 0.000003480 0.000002876 11 6 -0.000003943 0.000001665 0.000002133 12 6 -0.000002023 -0.000000392 0.000000507 13 6 -0.000000164 0.000000001 0.000000159 14 6 0.000001035 -0.000001491 -0.000001094 15 6 0.000002846 -0.000001199 -0.000001458 16 6 0.000000693 -0.000002287 -0.000001234 17 6 0.000000031 -0.000004027 -0.000001878 18 6 0.000000460 -0.000002194 -0.000001400 19 6 0.000001008 0.000001002 -0.000000012 20 6 0.000000532 -0.000001421 -0.000000839 21 6 -0.000000191 -0.000002190 -0.000001025 22 6 0.000000070 -0.000001474 -0.000000640 23 6 0.000000905 0.000000195 -0.000000139 24 6 0.000001730 0.000000950 -0.000000081 25 6 0.000001559 0.000000135 -0.000000426 26 6 0.000000242 0.000000708 0.000000242 27 6 0.000001150 0.000002228 0.000000723 28 6 0.000000933 0.000002902 0.000001059 29 6 0.000000584 0.000001807 0.000000720 30 6 -0.000000190 0.000000214 0.000000182 31 6 -0.000000457 -0.000000277 -0.000000145 32 1 -0.000004069 0.000004236 0.000003348 33 1 -0.000003496 0.000001344 0.000001775 34 1 0.000000655 0.000000895 0.000000178 35 1 0.000000338 -0.000002530 -0.000001326 36 1 -0.000000249 -0.000004928 -0.000002303 37 1 -0.000000860 -0.000003453 -0.000001428 38 1 -0.000000566 -0.000002047 -0.000000847 39 1 0.000002384 0.000002210 0.000000350 40 1 0.000002092 0.000000784 -0.000000230 41 1 0.000001502 0.000003036 0.000001025 42 1 0.000000690 0.000002328 0.000000954 43 1 -0.000000754 -0.000000599 -0.000000041 44 1 -0.000002615 -0.000001339 0.000000166 45 1 -0.000002288 -0.000000794 0.000000244 46 1 0.000003529 -0.000000232 -0.000001141 47 1 0.000003547 -0.000002301 -0.000002206 48 1 0.000003136 -0.000000816 -0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000055 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 108 DE= -2.46D-11 DEPred=-2.96D-11 R= 8.29D-01 Trust test= 8.29D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00166 0.00310 0.00328 0.00386 0.00689 Eigenvalues --- 0.00969 0.01015 0.01300 0.01518 0.01662 Eigenvalues --- 0.01718 0.01832 0.01929 0.02100 0.02113 Eigenvalues --- 0.02153 0.02163 0.02192 0.02202 0.02204 Eigenvalues --- 0.02210 0.02223 0.02229 0.02230 0.02238 Eigenvalues --- 0.02261 0.02266 0.02288 0.02303 0.02481 Eigenvalues --- 0.02490 0.02810 0.02913 0.03594 0.04612 Eigenvalues --- 0.04976 0.05286 0.05400 0.05566 0.05587 Eigenvalues --- 0.05685 0.05985 0.06508 0.07077 0.07278 Eigenvalues --- 0.07783 0.08263 0.08773 0.09550 0.12805 Eigenvalues --- 0.15145 0.15616 0.15902 0.15969 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16011 Eigenvalues --- 0.16027 0.16045 0.16146 0.16865 0.18081 Eigenvalues --- 0.19044 0.19849 0.21958 0.22015 0.22154 Eigenvalues --- 0.22732 0.23009 0.23499 0.23802 0.24191 Eigenvalues --- 0.24617 0.24848 0.24894 0.24975 0.25008 Eigenvalues --- 0.25413 0.25819 0.26070 0.27624 0.28509 Eigenvalues --- 0.29099 0.29569 0.30531 0.31884 0.32754 Eigenvalues --- 0.33448 0.33640 0.34180 0.34540 0.34671 Eigenvalues --- 0.34710 0.34889 0.35055 0.35406 0.35490 Eigenvalues --- 0.35524 0.35547 0.35590 0.35651 0.35758 Eigenvalues --- 0.35946 0.36075 0.36391 0.36573 0.37388 Eigenvalues --- 0.39105 0.39786 0.40531 0.42540 0.43150 Eigenvalues --- 0.43485 0.44144 0.45819 0.46038 0.46685 Eigenvalues --- 0.46965 0.47350 0.47650 0.47818 0.48028 Eigenvalues --- 0.48456 0.49410 0.50856 0.51069 0.53049 Eigenvalues --- 0.53646 0.54237 0.54755 0.57380 0.60198 Eigenvalues --- 0.65044 0.69403 1.30044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.84186542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66473948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94858 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13176 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00000 -0.00000 3.12138 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16888 -0.00000 0.00000 -0.00001 -0.00001 1.16887 D6 -0.95554 0.00000 0.00000 -0.00001 -0.00001 -0.95555 D7 -3.05163 0.00000 0.00000 -0.00001 -0.00001 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 0.00000 0.00000 -0.01013 D11 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0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.326881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929940 6.648882 2 9 0 -2.037571 10.789930 2.893219 3 9 0 2.327145 9.578277 -0.075641 4 8 0 1.106924 8.410602 4.411574 5 7 0 1.141254 11.148679 5.065992 6 7 0 2.166200 10.869325 5.895499 7 7 0 2.746610 12.497997 4.439403 8 7 0 -0.478318 7.356335 6.487917 9 7 0 3.707264 4.247019 12.059639 10 6 0 3.101859 11.703120 5.483597 11 6 0 1.507998 12.114925 4.202005 12 6 0 -0.087014 10.386187 5.128829 13 6 0 -0.047947 9.169277 4.169092 14 6 0 -1.327987 8.296892 4.356262 15 6 0 -1.292870 7.067516 3.438570 16 6 0 -1.457407 7.851000 5.789336 17 6 0 -2.195847 7.247664 8.025650 18 6 0 -0.874415 7.014070 7.765972 19 6 0 2.936626 4.718677 11.336191 20 6 0 0.109129 6.433434 8.698341 21 6 0 -0.140602 6.390745 10.075614 22 6 0 0.781077 5.827115 10.943561 23 6 0 1.976453 5.303308 10.438314 24 6 0 2.241953 5.350190 9.066004 25 6 0 1.311245 5.912871 8.205218 26 6 0 0.046136 9.669475 2.732558 27 6 0 1.161517 9.374757 1.949903 28 6 0 1.245202 9.874593 0.659133 29 6 0 0.256642 10.669352 0.100956 30 6 0 -0.860703 10.970356 0.873270 31 6 0 -0.943753 10.468653 2.161019 32 1 0 4.072711 11.744283 5.955810 33 1 0 0.845869 12.498924 3.437784 34 1 0 1.017194 8.018947 5.297470 35 1 0 -2.197833 8.911691 4.109463 36 1 0 -2.752757 7.038230 8.926571 37 1 0 -1.053513 6.817928 10.477058 38 1 0 0.588013 5.797026 12.009905 39 1 0 3.171658 4.944613 8.683173 40 1 0 1.506353 5.947797 7.139666 41 1 0 1.959988 8.766592 2.354914 42 1 0 0.366807 11.039878 -0.911004 43 1 0 -1.666938 11.587375 0.494304 44 1 0 -0.928744 11.038037 4.887281 45 1 0 -0.183392 10.043593 6.160900 46 1 0 -0.398654 6.477199 3.647656 47 1 0 -2.175074 6.444801 3.602908 48 1 0 -1.273733 7.373817 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810720 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670109 4.225453 4.794528 0.000000 5 N 5.451592 3.867114 5.505351 2.815406 0.000000 6 N 5.960510 5.166399 6.111237 3.060950 1.347826 7 N 7.639456 5.310043 5.393175 4.404106 2.188708 8 N 2.556190 5.209865 7.475823 2.817032 4.361967 9 N 9.345986 12.642629 13.326367 9.087909 10.155216 10 C 7.238148 5.827325 6.001689 3.996208 2.079849 11 C 6.595535 4.004946 5.040222 3.731861 1.347073 12 C 4.076935 2.994266 5.793737 2.417205 1.447061 13 C 4.023598 2.865828 4.881198 1.402894 2.477228 14 C 2.840364 2.976447 5.885890 2.438192 3.838432 15 C 3.720608 3.835147 5.635433 2.917126 5.022883 16 C 1.736436 4.166701 7.190569 2.964317 4.260394 17 C 1.717912 6.238152 9.566615 5.032123 5.925685 18 C 2.540383 6.273259 8.849635 4.138598 5.333649 19 C 8.191568 11.527641 12.418417 8.057818 9.158803 20 C 3.985552 7.568806 9.580834 4.825055 6.040925 21 C 4.699343 8.633546 10.922367 6.141457 7.026906 22 C 6.073927 9.868248 11.742417 7.031887 7.936913 23 C 6.757824 10.155977 11.355245 6.836150 7.982968 24 C 6.292909 9.274070 10.072420 5.684903 7.129804 25 C 4.976890 7.950950 9.112622 4.546663 6.107154 26 C 5.236905 2.371300 3.619019 2.351410 2.971909 27 C 6.417843 3.623081 2.345834 2.644315 3.585696 28 C 7.574767 4.074995 1.341005 4.030286 4.588520 29 C 7.794419 3.615893 2.347043 4.940280 5.065953 30 C 6.857562 2.344731 3.605647 4.789937 4.649575 31 C 5.537853 1.354906 4.061304 3.675030 3.639857 32 H 8.034080 6.901144 6.642061 4.721651 3.120891 33 H 6.760378 3.395797 4.802969 4.210795 2.135760 34 H 4.205358 4.773925 5.746112 0.972757 3.140732 35 H 2.828368 2.243372 6.199586 3.356156 4.131412 36 H 2.455134 7.140594 10.644109 6.096371 6.852969 37 H 4.420621 8.617412 11.419625 6.632812 7.269941 38 H 6.775506 10.720855 12.782130 8.051998 8.784315 39 H 7.120266 9.737934 9.944891 5.875607 7.463041 40 H 4.914755 7.351051 8.118789 3.696949 5.610935 41 H 6.586722 4.512665 2.588674 2.254839 3.700623 42 H 8.827152 4.507285 2.583996 5.982534 6.027943 43 H 7.275872 2.555011 4.507107 5.755971 5.383189 44 H 4.111718 2.295067 6.112471 3.357627 2.080642 45 H 3.526764 3.830501 6.738973 2.718771 2.043214 46 H 4.207064 4.674920 5.559641 2.566785 5.119153 47 H 3.479393 4.404851 6.604572 3.910220 5.938444 48 H 4.615495 3.536421 4.889424 3.290637 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436838 6.405721 0.000000 9 N 9.177496 11.272511 7.630926 0.000000 10 C 1.319218 1.359549 5.720215 9.960135 0.000000 11 C 2.202878 1.318052 5.640480 11.335040 2.086254 12 C 2.428617 3.600622 3.343686 10.006101 3.468298 13 C 3.282238 4.354651 2.974715 10.029505 4.250830 14 C 4.603912 5.853079 2.480028 10.054713 5.700598 15 C 5.696965 6.841724 3.169452 10.357576 6.707056 16 C 4.717212 6.410200 1.300509 8.887024 5.976556 17 C 6.056519 8.053263 2.307887 7.753945 7.374199 18 C 5.254236 7.365551 1.381110 6.861773 6.557986 19 C 8.247736 10.398058 6.490366 1.157463 9.113868 20 C 5.636009 7.865989 2.466336 5.387514 6.860073 21 C 6.546173 8.797807 3.730682 4.830941 7.734436 22 C 7.268107 9.521978 4.876203 3.507835 8.350130 23 C 7.187052 9.399130 5.083942 2.596179 8.171497 24 C 6.365429 8.529435 4.251003 3.510837 7.343895 25 C 5.534635 7.720462 2.869712 4.834514 6.643832 26 C 3.992306 4.266898 4.441665 11.393039 4.587088 27 C 4.337147 4.297064 5.230359 11.618145 4.655448 28 C 5.408998 4.840136 6.579275 12.950015 5.483261 29 C 6.104353 5.325974 7.232532 14.005830 6.175497 30 C 5.864736 5.297518 6.688171 13.827670 6.123231 31 C 4.876339 4.788324 5.350251 12.582661 5.378700 32 H 2.098565 2.150842 6.344217 9.674670 1.080385 33 H 3.230979 2.148501 6.123969 12.272648 3.147721 34 H 3.130896 4.877403 2.023060 8.197002 4.237170 35 H 5.105589 6.117023 3.321582 10.946901 6.145491 36 H 6.932591 8.954706 3.349821 7.703171 8.239648 37 H 6.911661 9.119068 4.066200 5.637298 8.128153 38 H 8.099682 10.338040 5.836168 3.483492 9.153910 39 H 6.624522 8.674322 4.894678 3.489131 7.477939 40 H 5.119061 7.192689 2.519459 5.651796 6.197737 41 H 4.123075 4.345947 5.001587 10.847175 4.440239 42 H 7.042399 6.034603 8.308234 15.017962 6.986511 43 H 6.661940 5.989361 7.432221 14.714614 6.902744 44 H 3.259394 3.979989 4.039783 10.911151 4.128401 45 H 2.504566 4.191964 2.723100 9.139617 3.742412 46 H 5.560759 6.838828 2.974274 9.622563 6.552445 47 H 6.609013 7.846266 3.468883 10.533207 7.683290 48 H 6.028154 6.827848 4.174213 11.317453 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331499 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822717 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956589 2.519847 1.506411 2.483349 17 C 7.213110 4.763305 4.814469 3.913882 4.678581 18 C 6.663068 4.352665 4.273818 3.671170 4.347916 19 C 10.375069 8.932771 8.948901 8.928044 9.261647 20 C 7.379242 5.329554 5.293733 4.938768 5.480223 21 C 8.365608 6.359018 6.528080 6.144450 6.770236 22 C 9.247353 7.439746 7.599392 7.344417 7.884462 23 C 9.247115 7.634408 7.638525 7.541368 7.924476 24 C 8.364138 6.803433 6.618823 6.603726 6.863832 25 C 7.384436 5.606233 5.361148 5.240570 5.552977 26 C 3.205704 2.504700 1.524034 2.531524 3.010246 27 C 3.563780 3.561936 2.535709 3.626291 3.682867 28 C 4.200011 4.691984 3.806510 4.772757 4.695398 29 C 4.524840 5.047553 4.346577 5.123206 5.149163 30 C 4.242789 4.364589 3.842772 4.415540 4.690383 31 C 3.589836 3.090097 2.554056 3.111795 3.649897 32 H 3.129051 4.453273 5.177145 6.603832 7.549709 33 H 1.081621 2.862439 3.524239 4.819369 5.837327 34 H 4.268251 2.617545 1.931585 2.542243 3.114020 35 H 4.899231 2.769260 2.166084 1.093398 2.161027 36 H 8.139311 5.721699 5.872901 4.949942 5.678933 37 H 8.602081 6.501549 6.806647 6.302921 7.046978 38 H 10.085907 8.298510 8.558906 8.276391 8.866772 39 H 8.617540 7.270697 6.970694 7.085672 7.207259 40 H 6.831055 5.126557 4.649526 4.615092 4.773628 41 H 3.850633 3.808925 2.735909 3.877731 3.826520 42 H 5.347982 6.092032 5.429415 6.175791 6.119884 43 H 4.909743 5.041610 4.687472 5.084966 5.407195 44 H 2.750819 1.091679 2.187204 2.820505 4.242215 45 H 3.314888 1.091709 2.179466 2.760033 4.183187 46 H 5.977172 4.191799 2.764449 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787804 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237666 5.764881 10.338657 6.787230 27 C 4.890997 7.260242 6.598827 10.626970 7.436418 28 C 6.141499 8.544422 7.948744 11.976809 8.818226 29 C 6.575618 8.973485 8.566963 12.993204 9.585395 30 C 5.852705 8.172979 7.947436 12.766202 9.097031 31 C 4.503402 6.807084 6.584409 11.502319 7.754233 32 H 6.765174 7.987405 7.079948 8.921789 7.171930 33 H 5.695443 7.607646 7.195568 11.282213 8.062655 34 H 2.528594 4.285029 3.268251 7.144379 3.860616 35 H 2.120205 4.255056 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738431 2.724065 4.589790 2.159492 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877626 4.636229 2.672974 3.405275 40 H 3.772193 4.022550 2.682770 4.600787 2.148847 41 H 4.930736 7.192729 6.354898 9.899635 7.007736 42 H 7.641418 10.040511 9.645605 14.019820 10.659514 43 H 6.483963 8.708272 8.626724 13.635187 9.850063 44 H 3.354161 5.081519 4.947942 9.821601 6.066608 45 H 2.562935 3.917204 3.497396 8.054370 4.422378 46 H 2.755917 4.794825 4.180324 8.563297 5.076334 47 H 2.696834 4.495071 4.398510 9.429350 5.584008 48 H 3.437352 5.711760 5.402547 10.237537 6.526020 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043968 9.095298 9.064669 7.974357 6.757410 27 C 8.753686 9.675556 9.449547 8.246416 7.150947 28 C 10.135471 11.061960 10.819601 9.598917 8.523087 29 C 10.860851 11.886311 11.773409 10.611646 9.455970 30 C 10.304102 11.426248 11.474100 10.408344 9.168041 31 C 8.939530 10.082259 10.184400 9.166580 7.897627 32 H 7.961480 8.409839 8.122395 7.342302 6.833074 33 H 9.074346 10.042605 10.102600 9.204906 8.143776 34 H 5.179014 6.061206 5.892635 4.777462 3.602363 35 H 6.795757 8.068048 8.396395 7.547403 6.171042 36 H 2.926242 4.245354 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346636 9.153973 8.794087 7.535916 6.541456 42 H 11.940590 12.956668 12.818199 11.637414 10.501604 43 H 11.006188 12.180326 12.314509 11.298493 10.026354 44 H 7.009800 8.170418 8.493601 7.737354 6.503352 45 H 5.354448 6.448467 6.740290 6.029092 4.845208 46 H 6.433716 7.419205 7.289183 6.132002 4.900367 47 H 6.785125 7.937604 8.078426 7.110114 5.798157 48 H 7.830427 8.931633 8.923140 7.811601 6.529212 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489717 6.288508 7.070868 7.125290 33 H 3.023689 3.474743 3.842849 3.850837 3.438843 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061892 36 H 7.288556 8.333954 9.611408 10.006648 9.159538 37 H 8.325733 9.173663 10.536553 11.145110 10.464826 38 H 10.067704 10.692647 12.078844 12.871381 12.364739 39 H 8.216023 8.306851 9.612552 10.720280 10.656646 40 H 5.950270 6.228692 7.581902 8.567281 8.372381 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894577 4.944691 4.015158 45 H 3.456324 4.470863 5.686729 6.108038 5.410792 46 H 3.350503 3.703019 4.814127 5.530158 5.300865 47 H 4.011210 4.738134 5.668119 6.001979 5.446021 48 H 2.670073 3.182466 3.949126 4.294574 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418145 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862893 4.853656 0.000000 35 H 2.791645 7.124065 4.752212 3.541857 0.000000 36 H 7.798268 8.806780 8.537919 5.323974 5.198300 37 H 9.082749 8.425487 9.242983 5.705997 6.799968 38 H 11.007768 9.174152 10.884079 7.083637 8.937508 39 H 9.486312 7.381458 9.486359 5.055317 8.092463 40 H 7.157379 6.448795 7.553636 2.814715 5.629190 41 H 3.371398 5.128030 4.042792 3.179068 4.515194 42 H 3.388392 7.834733 4.611971 6.934997 6.025916 43 H 2.133653 7.924408 3.976078 6.558098 4.528853 44 H 2.785125 5.162858 2.717440 3.615223 2.595560 45 H 4.093638 4.587899 3.808331 2.507211 3.089914 46 H 4.294057 7.284426 6.152565 2.665239 3.062199 47 H 4.448211 8.523818 6.767996 3.942087 2.518465 48 H 3.120806 7.771668 5.644183 3.757207 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879623 10.194091 7.491497 5.571825 42 H 11.068999 12.228251 13.945835 11.707591 9.593807 43 H 9.642450 11.080582 13.085183 11.601546 9.275529 44 H 5.970037 7.005034 8.972209 8.267522 6.075646 45 H 4.825223 5.458136 7.269062 6.604379 4.537484 46 H 5.807193 6.869182 8.447683 6.360218 4.012910 47 H 5.387696 6.975031 8.873097 7.526433 5.129188 48 H 6.709987 8.108905 9.924242 8.078595 5.685031 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941260 4.488312 0.000000 45 H 4.550861 7.162900 6.057597 1.779488 0.000000 46 H 3.532096 6.495026 6.137270 4.755934 4.368283 47 H 4.903768 6.924688 6.030563 4.929581 4.843700 48 H 3.521083 5.198990 4.637155 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2237831506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000028 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 2170. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000004314 -0.000002120 2 9 -0.000001147 -0.000001924 -0.000000591 3 9 0.000002090 0.000004331 0.000001439 4 8 0.000000816 0.000001268 0.000000486 5 7 -0.000002816 0.000001172 0.000001485 6 7 -0.000002996 0.000002255 0.000002080 7 7 -0.000003821 0.000003246 0.000002752 8 7 0.000000787 -0.000001338 -0.000001149 9 7 0.000001235 0.000001624 0.000000379 10 6 -0.000003994 0.000003142 0.000002783 11 6 -0.000003568 0.000001725 0.000001896 12 6 -0.000002150 -0.000000603 0.000000367 13 6 -0.000000098 0.000000218 -0.000000177 14 6 0.000000810 -0.000001649 -0.000001017 15 6 0.000002989 -0.000001188 -0.000001447 16 6 0.000000540 -0.000002199 -0.000001315 17 6 -0.000000097 -0.000003840 -0.000001946 18 6 0.000000407 -0.000002289 -0.000001119 19 6 0.000001010 0.000001055 0.000000059 20 6 0.000000680 -0.000001464 -0.000000860 21 6 -0.000000149 -0.000002223 -0.000000968 22 6 0.000000221 -0.000001549 -0.000000725 23 6 0.000000891 0.000000172 -0.000000218 24 6 0.000001723 0.000000922 0.000000144 25 6 0.000001576 0.000000147 -0.000000367 26 6 0.000000235 0.000000637 0.000000234 27 6 0.000000942 0.000002290 0.000000839 28 6 0.000001087 0.000002769 0.000001253 29 6 0.000000590 0.000001857 0.000000630 30 6 -0.000000330 0.000000248 0.000000206 31 6 -0.000000344 -0.000000429 0.000000164 32 1 -0.000004144 0.000004300 0.000003311 33 1 -0.000003583 0.000001346 0.000001650 34 1 0.000000735 0.000000841 0.000000229 35 1 0.000000320 -0.000002578 -0.000001305 36 1 -0.000000230 -0.000004900 -0.000002308 37 1 -0.000000904 -0.000003447 -0.000001420 38 1 -0.000000578 -0.000002047 -0.000000883 39 1 0.000002330 0.000002231 0.000000348 40 1 0.000002076 0.000000804 -0.000000280 41 1 0.000001511 0.000003069 0.000000986 42 1 0.000000688 0.000002346 0.000000884 43 1 -0.000000777 -0.000000578 -0.000000094 44 1 -0.000002655 -0.000001270 0.000000183 45 1 -0.000002168 -0.000000847 0.000000224 46 1 0.000003421 -0.000000220 -0.000001186 47 1 0.000003535 -0.000002306 -0.000002206 48 1 0.000003142 -0.000000811 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004900 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000080 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 109 DE= 1.59D-11 DEPred=-1.33D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00220 0.00318 0.00429 0.00680 Eigenvalues --- 0.01033 0.01090 0.01302 0.01530 0.01666 Eigenvalues --- 0.01736 0.01838 0.01928 0.02101 0.02114 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02204 Eigenvalues --- 0.02210 0.02222 0.02228 0.02231 0.02237 Eigenvalues --- 0.02263 0.02268 0.02293 0.02307 0.02481 Eigenvalues --- 0.02492 0.02768 0.02901 0.03585 0.04607 Eigenvalues --- 0.04973 0.05349 0.05400 0.05567 0.05634 Eigenvalues --- 0.05687 0.05992 0.06550 0.06985 0.07557 Eigenvalues --- 0.07733 0.08314 0.08716 0.09589 0.12972 Eigenvalues --- 0.15422 0.15561 0.15853 0.15978 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16012 Eigenvalues --- 0.16033 0.16079 0.16149 0.16856 0.18339 Eigenvalues --- 0.18955 0.19900 0.21911 0.22013 0.22316 Eigenvalues --- 0.22961 0.22992 0.23547 0.23828 0.24151 Eigenvalues --- 0.24618 0.24842 0.24871 0.24982 0.25011 Eigenvalues --- 0.25401 0.25857 0.26100 0.28058 0.28487 Eigenvalues --- 0.29095 0.29561 0.30529 0.31732 0.32814 Eigenvalues --- 0.33430 0.33695 0.33866 0.34542 0.34626 Eigenvalues --- 0.34721 0.34877 0.35069 0.35419 0.35492 Eigenvalues --- 0.35537 0.35560 0.35585 0.35636 0.35777 Eigenvalues --- 0.36000 0.36056 0.36340 0.36552 0.37539 Eigenvalues --- 0.39010 0.39678 0.40541 0.42533 0.43202 Eigenvalues --- 0.43422 0.44221 0.45822 0.46158 0.46690 Eigenvalues --- 0.46967 0.47222 0.47665 0.47860 0.48042 Eigenvalues --- 0.48439 0.49501 0.50926 0.51086 0.52817 Eigenvalues --- 0.53613 0.54220 0.54720 0.57356 0.60338 Eigenvalues --- 0.65089 0.69998 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.17853225D-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: 0.37319 0.62681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 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0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 -0.00000 0.00000 -0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 -0.00000 2.64510 R35 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.546497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964107 7.929959 6.648888 2 9 0 -2.037576 10.789924 2.893213 3 9 0 2.327147 9.578278 -0.075639 4 8 0 1.106925 8.410611 4.411579 5 7 0 1.141247 11.148685 5.065993 6 7 0 2.166184 10.869340 5.895516 7 7 0 2.746615 12.497990 4.439402 8 7 0 -0.478318 7.356334 6.487916 9 7 0 3.707263 4.247002 12.059630 10 6 0 3.101850 11.703126 5.483612 11 6 0 1.508005 12.114917 4.201996 12 6 0 -0.087021 10.386193 5.128826 13 6 0 -0.047948 9.169282 4.169092 14 6 0 -1.327987 8.296892 4.356262 15 6 0 -1.292863 7.067514 3.438574 16 6 0 -1.457406 7.851004 5.789338 17 6 0 -2.195842 7.247682 8.025656 18 6 0 -0.874413 7.014076 7.765975 19 6 0 2.936626 4.718664 11.336184 20 6 0 0.109131 6.433435 8.698340 21 6 0 -0.140599 6.390743 10.075614 22 6 0 0.781079 5.827109 10.943559 23 6 0 1.976453 5.303299 10.438309 24 6 0 2.241952 5.350184 9.065999 25 6 0 1.311244 5.912869 8.205216 26 6 0 0.046135 9.669475 2.732557 27 6 0 1.161517 9.374759 1.949904 28 6 0 1.245203 9.874592 0.659133 29 6 0 0.256641 10.669347 0.100953 30 6 0 -0.860706 10.970349 0.873265 31 6 0 -0.943757 10.468648 2.161015 32 1 0 4.072697 11.744293 5.955835 33 1 0 0.845885 12.498907 3.437763 34 1 0 1.017192 8.018953 5.297473 35 1 0 -2.197834 8.911687 4.109461 36 1 0 -2.752750 7.038256 8.926580 37 1 0 -1.053508 6.817927 10.477060 38 1 0 0.588016 5.797017 12.009902 39 1 0 3.171655 4.944604 8.683166 40 1 0 1.506351 5.947797 7.139663 41 1 0 1.959990 8.766597 2.354917 42 1 0 0.366806 11.039871 -0.911008 43 1 0 -1.666943 11.587365 0.494296 44 1 0 -0.928751 11.038042 4.887273 45 1 0 -0.183402 10.043601 6.160897 46 1 0 -0.398647 6.477199 3.647664 47 1 0 -2.175066 6.444796 3.602911 48 1 0 -1.273724 7.373812 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810713 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670105 4.225452 4.794529 0.000000 5 N 5.451577 3.867118 5.505354 2.815402 0.000000 6 N 5.960488 5.166403 6.111255 3.060955 1.347826 7 N 7.639442 5.310053 5.393168 4.404092 2.188708 8 N 2.556190 5.209867 7.475822 2.817032 4.361970 9 N 9.345987 12.642634 13.326364 9.087909 10.155226 10 C 7.238128 5.827332 6.001701 3.996203 2.079849 11 C 6.595524 4.004954 5.040208 3.731846 1.347073 12 C 4.076923 2.994265 5.793737 2.417204 1.447061 13 C 4.023592 2.865827 4.881198 1.402894 2.477228 14 C 2.840364 2.976447 5.885890 2.438193 3.838432 15 C 3.720616 3.835147 5.635433 2.917127 5.022883 16 C 1.736436 4.166700 7.190568 2.964316 4.260391 17 C 1.717912 6.238148 9.566613 5.032120 5.925673 18 C 2.540383 6.273259 8.849633 4.138596 5.333646 19 C 8.191569 11.527646 12.418414 8.057818 9.158812 20 C 3.985553 7.568808 9.580832 4.825054 6.040927 21 C 4.699343 8.633550 10.922366 6.141455 7.026908 22 C 6.073927 9.868253 11.742415 7.031886 7.936918 23 C 6.757824 10.155981 11.355242 6.836150 7.982975 24 C 6.292910 9.274072 10.072416 5.684904 7.129812 25 C 4.976890 7.950951 9.112619 4.546663 6.107159 26 C 5.236900 2.371300 3.619019 2.351410 2.971912 27 C 6.417840 3.623081 2.345834 2.644315 3.585699 28 C 7.574764 4.074994 1.341005 4.030287 4.588523 29 C 7.794416 3.615893 2.347043 4.940280 5.065957 30 C 6.857558 2.344731 3.605647 4.789937 4.649580 31 C 5.537848 1.354906 4.061305 3.675030 3.639861 32 H 8.034057 6.901152 6.642081 4.721649 3.120891 33 H 6.760374 3.395807 4.802937 4.210775 2.135760 34 H 4.205352 4.773924 5.746112 0.972757 3.140732 35 H 2.828366 2.243372 6.199586 3.356156 4.131414 36 H 2.455134 7.140588 10.644107 6.096366 6.852954 37 H 4.420622 8.617417 11.419624 6.632811 7.269942 38 H 6.775507 10.720862 12.782129 8.051997 8.784321 39 H 7.120267 9.737936 9.944887 5.875608 7.463050 40 H 4.914755 7.351050 8.118785 3.696950 5.610940 41 H 6.586720 4.512665 2.588674 2.254840 3.700624 42 H 8.827150 4.507285 2.583996 5.982534 6.027947 43 H 7.275868 2.555011 4.507107 5.755971 5.383195 44 H 4.111708 2.295066 6.112469 3.357627 2.080643 45 H 3.526746 3.830498 6.738973 2.718771 2.043213 46 H 4.207071 4.674920 5.559643 2.566787 5.119152 47 H 3.479407 4.404850 6.604571 3.910222 5.938444 48 H 4.615503 3.536422 4.889422 3.290637 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436838 6.405717 0.000000 9 N 9.177505 11.272511 7.630926 0.000000 10 C 1.319218 1.359549 5.720212 9.960137 0.000000 11 C 2.202878 1.318052 5.640480 11.335045 2.086254 12 C 2.428616 3.600622 3.343693 10.006114 3.468297 13 C 3.282243 4.354647 2.974717 10.029509 4.250831 14 C 4.603913 5.853077 2.480027 10.054712 5.700597 15 C 5.696968 6.841718 3.169446 10.357565 6.707055 16 C 4.717205 6.410194 1.300509 8.887024 5.976548 17 C 6.056499 8.053249 2.307886 7.753946 7.374179 18 C 5.254227 7.365543 1.381110 6.861773 6.557975 19 C 8.247743 10.398058 6.490365 1.157463 9.113869 20 C 5.636005 7.865984 2.466336 5.387514 6.860065 21 C 6.546166 8.797803 3.730683 4.830941 7.734427 22 C 7.268105 9.521976 4.876204 3.507835 8.350124 23 C 7.187057 9.399128 5.083941 2.596179 8.171495 24 C 6.365437 8.529432 4.251002 3.510837 7.343895 25 C 5.534640 7.720456 2.869711 4.834514 6.643829 26 C 3.992317 4.266897 4.441666 11.393040 4.587095 27 C 4.337162 4.297058 5.230358 11.618144 4.655457 28 C 5.409014 4.840134 6.579275 12.950013 5.483273 29 C 6.104368 5.325978 7.232532 14.005830 6.175511 30 C 5.864748 5.297526 6.688171 13.827672 6.123244 31 C 4.876348 4.788331 5.350253 12.582664 5.378710 32 H 2.098565 2.150842 6.344212 9.674670 1.080385 33 H 3.230979 2.148501 6.123969 12.272653 3.147721 34 H 3.130901 4.877392 2.023059 8.197003 4.237166 35 H 5.105590 6.117026 3.321582 10.946901 6.145493 36 H 6.932566 8.954690 3.349821 7.703172 8.239623 37 H 6.911650 9.119065 4.066202 5.637298 8.128142 38 H 8.099679 10.338039 5.836169 3.483492 9.153903 39 H 6.624535 8.674319 4.894677 3.489131 7.477943 40 H 5.119069 7.192683 2.519456 5.651796 6.197736 41 H 4.123091 4.345934 5.001586 10.847173 4.440245 42 H 7.042415 6.034608 8.308234 15.017962 6.986526 43 H 6.661951 5.989373 7.432222 14.714617 6.902757 44 H 3.259392 3.979994 4.039792 10.911167 4.128402 45 H 2.504561 4.191964 2.723109 9.139633 3.742408 46 H 5.560764 6.838819 2.974265 9.622548 6.552443 47 H 6.609014 7.846261 3.468877 10.533195 7.683288 48 H 6.028160 6.827842 4.174207 11.317441 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758567 2.549907 1.560319 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430862 2.956588 2.519846 1.506410 2.483349 17 C 7.213102 4.763298 4.814466 3.913881 4.678584 18 C 6.663064 4.352667 4.273818 3.671170 4.347913 19 C 10.375073 8.932783 8.948904 8.928042 9.261636 20 C 7.379241 5.329560 5.293735 4.938768 5.480218 21 C 8.365611 6.359025 6.528083 6.144451 6.770231 22 C 9.247357 7.439756 7.599395 7.344417 7.884455 23 C 9.247118 7.634419 7.638528 7.541367 7.924467 24 C 8.364139 6.803443 6.618826 6.603724 6.863822 25 C 7.384435 5.606242 5.361149 5.240568 5.552968 26 C 3.205698 2.504700 1.524033 2.531524 3.010246 27 C 3.563767 3.561936 2.535709 3.626291 3.682866 28 C 4.200000 4.691984 3.806509 4.772756 4.695398 29 C 4.524835 5.047552 4.346576 5.123206 5.149163 30 C 4.242791 4.364588 3.842772 4.415540 4.690384 31 C 3.589838 3.090096 2.554055 3.111795 3.649897 32 H 3.129051 4.453272 5.177147 6.603831 7.549709 33 H 1.081621 2.862441 3.524228 4.819366 5.837318 34 H 4.268242 2.617548 1.931586 2.542242 3.114017 35 H 4.899234 2.769261 2.166084 1.093398 2.161027 36 H 8.139300 5.721689 5.872897 4.949942 5.678937 37 H 8.602085 6.501556 6.806650 6.302923 7.046976 38 H 10.085913 8.298519 8.558909 8.276391 8.866766 39 H 8.617540 7.270708 6.970696 7.085669 7.207247 40 H 6.831051 5.126564 4.649527 4.615088 4.773617 41 H 3.850615 3.808926 2.735909 3.877731 3.826520 42 H 5.347978 6.092031 5.429414 6.175790 6.119885 43 H 4.909749 5.041610 4.687472 5.084966 5.407195 44 H 2.750826 1.091679 2.187205 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760031 4.183186 46 H 5.977163 4.191800 2.764451 2.162653 1.091702 47 H 6.787796 4.714123 3.502572 2.171483 1.092275 48 H 5.787796 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861526 6.237663 5.764880 10.338659 6.787231 27 C 4.890996 7.260239 6.598826 10.626969 7.436417 28 C 6.141499 8.544420 7.948743 11.976808 8.818224 29 C 6.575617 8.973482 8.566962 12.993204 9.585394 30 C 5.852704 8.172976 7.947436 12.766204 9.097032 31 C 4.503401 6.807081 6.584409 11.502322 7.754234 32 H 6.765165 7.987381 7.079933 8.921786 7.171918 33 H 5.695442 7.607643 7.195569 11.282217 8.062657 34 H 2.528591 4.285024 3.268248 7.144379 3.860614 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738430 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636229 2.672974 3.405275 40 H 3.772191 4.022551 2.682769 4.600787 2.148847 41 H 4.930735 7.192727 6.354896 9.899633 7.007734 42 H 7.641417 10.040509 9.645604 14.019819 10.659514 43 H 6.483962 8.708270 8.626724 13.635190 9.850065 44 H 3.354163 5.081516 4.947947 9.821615 6.066617 45 H 2.562933 3.917194 3.497398 8.054385 4.422386 46 H 2.755917 4.794827 4.180319 8.563283 5.076326 47 H 2.696835 4.495078 4.398508 9.429339 5.584003 48 H 3.437352 5.711763 5.402545 10.237526 6.526014 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095300 9.064670 7.974358 6.757410 27 C 8.753686 9.675556 9.449546 8.246414 7.150945 28 C 10.135470 11.061959 10.819600 9.598915 8.523085 29 C 10.860852 11.886312 11.773409 10.611645 9.455969 30 C 10.304105 11.426251 11.474102 10.408345 9.168041 31 C 8.939532 10.082262 10.184402 9.166582 7.897627 32 H 7.961465 8.409828 8.122390 7.342301 6.833069 33 H 9.074353 10.042612 10.102604 9.204906 8.143774 34 H 5.179013 6.061206 5.892635 4.777463 3.602363 35 H 6.795760 8.068051 8.396396 7.547402 6.171041 36 H 2.926241 4.245354 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153971 8.794085 7.535914 6.541454 42 H 11.940591 12.956669 12.818199 11.637413 10.501602 43 H 11.006191 12.180330 12.314512 11.298494 10.026354 44 H 7.009811 8.170431 8.493615 7.737367 6.503362 45 H 5.354457 6.448479 6.740304 6.029107 4.845220 46 H 6.433708 7.419194 7.289170 6.131988 4.900354 47 H 6.785120 7.937597 8.078415 7.110102 5.798148 48 H 7.830423 8.931626 8.923130 7.811590 6.529202 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559460 5.489731 6.288526 7.070886 7.125305 33 H 3.023673 3.474715 3.842821 3.850817 3.438836 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061892 36 H 7.288552 8.333951 9.611405 10.006645 9.159534 37 H 8.325735 9.173664 10.536554 11.145112 10.464830 38 H 10.067706 10.692647 12.078844 12.871382 12.364743 39 H 8.216022 8.306849 9.612549 10.720278 10.656645 40 H 5.950269 6.228689 7.581898 8.567278 8.372379 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350505 3.703020 4.814129 5.530161 5.300867 47 H 4.011210 4.738133 5.668118 6.001978 5.446021 48 H 2.670072 3.182464 3.949125 4.294573 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418156 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862891 4.853643 0.000000 35 H 2.791645 7.124066 4.752216 3.541856 0.000000 36 H 7.798263 8.806750 8.537915 5.323969 5.198299 37 H 9.082753 8.425469 9.242993 5.705995 6.799973 38 H 11.007772 9.174139 10.884089 7.083636 8.937511 39 H 9.486312 7.381462 9.486356 5.055318 8.092461 40 H 7.157378 6.448794 7.553629 2.814716 5.629188 41 H 3.371398 5.128042 4.042761 3.179068 4.515194 42 H 3.388392 7.834754 4.611953 6.934997 6.025915 43 H 2.133653 7.924424 3.976079 6.558098 4.528853 44 H 2.785124 5.162857 2.717451 3.615226 2.595564 45 H 4.093636 4.587895 3.808335 2.507215 3.089912 46 H 4.294059 7.284425 6.152551 2.665235 3.062199 47 H 4.448210 8.523817 6.767989 3.942084 2.518463 48 H 3.120806 7.771670 5.644171 3.757202 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269452 8.879622 10.194089 7.491494 5.571823 42 H 11.068997 12.228254 13.945837 11.707588 9.593804 43 H 9.642446 11.080587 13.085188 11.601546 9.275528 44 H 5.970031 7.005045 8.972222 8.267534 6.075655 45 H 4.825210 5.458142 7.269073 6.604394 4.537495 46 H 5.807197 6.869176 8.447673 6.360202 4.012896 47 H 5.387704 6.975030 8.873091 7.526419 5.129177 48 H 6.709991 8.108904 9.924236 8.078582 5.685020 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941257 4.488310 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532097 6.495028 6.137272 4.755937 4.368283 47 H 4.903768 6.924687 6.030563 4.929584 4.843698 48 H 3.521080 5.198990 4.637156 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240558379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000017 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3124 1514. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000004401 -0.000002137 2 9 -0.000001210 -0.000001870 -0.000000551 3 9 0.000001990 0.000004337 0.000001499 4 8 0.000000733 0.000001236 0.000000380 5 7 -0.000002893 0.000001076 0.000001465 6 7 -0.000002940 0.000001903 0.000001728 7 7 -0.000004029 0.000003266 0.000002954 8 7 0.000000814 -0.000001223 -0.000000799 9 7 0.000001275 0.000001647 0.000000430 10 6 -0.000003764 0.000003300 0.000002717 11 6 -0.000003676 0.000001890 0.000002029 12 6 -0.000002071 -0.000000403 0.000000443 13 6 -0.000000024 0.000000038 0.000000022 14 6 0.000000961 -0.000001534 -0.000001059 15 6 0.000002903 -0.000001208 -0.000001455 16 6 0.000000648 -0.000002268 -0.000001280 17 6 0.000000029 -0.000004005 -0.000001922 18 6 0.000000451 -0.000002255 -0.000001271 19 6 0.000001171 0.000000912 0.000000200 20 6 0.000000594 -0.000001444 -0.000000857 21 6 -0.000000176 -0.000002202 -0.000001091 22 6 -0.000000038 -0.000001422 -0.000000662 23 6 0.000000918 0.000000183 -0.000000211 24 6 0.000001704 0.000000984 -0.000000151 25 6 0.000001473 0.000000179 -0.000000396 26 6 0.000000247 0.000000650 0.000000233 27 6 0.000001017 0.000002233 0.000000783 28 6 0.000001110 0.000002820 0.000001067 29 6 0.000000576 0.000001832 0.000000714 30 6 -0.000000233 0.000000244 0.000000190 31 6 -0.000000375 -0.000000341 -0.000000049 32 1 -0.000004122 0.000004239 0.000003297 33 1 -0.000003586 0.000001379 0.000001722 34 1 0.000000690 0.000000882 0.000000195 35 1 0.000000310 -0.000002519 -0.000001329 36 1 -0.000000237 -0.000004931 -0.000002336 37 1 -0.000000872 -0.000003463 -0.000001420 38 1 -0.000000557 -0.000002060 -0.000000813 39 1 0.000002409 0.000002210 0.000000358 40 1 0.000002091 0.000000789 -0.000000234 41 1 0.000001498 0.000003036 0.000001017 42 1 0.000000699 0.000002335 0.000000923 43 1 -0.000000763 -0.000000573 -0.000000055 44 1 -0.000002638 -0.000001300 0.000000167 45 1 -0.000002230 -0.000000847 0.000000253 46 1 0.000003482 -0.000000216 -0.000001160 47 1 0.000003535 -0.000002313 -0.000002201 48 1 0.000003138 -0.000000805 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000069 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 110 DE= -1.82D-12 DEPred=-2.55D-11 R= 7.14D-02 Trust test= 7.14D-02 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00151 0.00317 0.00381 0.00425 0.00693 Eigenvalues --- 0.00962 0.01049 0.01301 0.01541 0.01660 Eigenvalues --- 0.01787 0.01857 0.01952 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02199 0.02203 Eigenvalues --- 0.02209 0.02222 0.02230 0.02232 0.02237 Eigenvalues --- 0.02259 0.02266 0.02289 0.02305 0.02482 Eigenvalues --- 0.02495 0.02870 0.02959 0.03611 0.04605 Eigenvalues --- 0.04969 0.05187 0.05406 0.05566 0.05611 Eigenvalues --- 0.05688 0.05995 0.06576 0.07035 0.07202 Eigenvalues --- 0.07638 0.08251 0.08842 0.09533 0.12817 Eigenvalues --- 0.14961 0.15525 0.15861 0.15968 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16027 0.16041 0.16166 0.16867 0.17900 Eigenvalues --- 0.18956 0.19842 0.21964 0.21998 0.22121 Eigenvalues --- 0.22666 0.22974 0.23532 0.23854 0.24139 Eigenvalues --- 0.24630 0.24842 0.24886 0.24976 0.25018 Eigenvalues --- 0.25478 0.25815 0.26018 0.27533 0.28576 Eigenvalues --- 0.29053 0.29582 0.30464 0.31731 0.32768 Eigenvalues --- 0.33450 0.33653 0.33979 0.34545 0.34616 Eigenvalues --- 0.34728 0.34890 0.35046 0.35404 0.35490 Eigenvalues --- 0.35522 0.35548 0.35588 0.35646 0.35766 Eigenvalues --- 0.35975 0.36037 0.36326 0.36588 0.37480 Eigenvalues --- 0.39031 0.39679 0.40632 0.42545 0.43111 Eigenvalues --- 0.43631 0.44070 0.45825 0.46029 0.46680 Eigenvalues --- 0.46959 0.47232 0.47636 0.47800 0.48043 Eigenvalues --- 0.48462 0.49421 0.50999 0.51167 0.52742 Eigenvalues --- 0.53618 0.54274 0.54970 0.57459 0.60224 Eigenvalues --- 0.65079 0.69576 1.30077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.06311855D-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= 1.51497783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 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-0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.780426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964126 7.929899 6.648868 2 9 0 -2.037565 10.789944 2.893229 3 9 0 2.327135 9.578271 -0.075646 4 8 0 1.106918 8.410589 4.411567 5 7 0 1.141267 11.148664 5.065995 6 7 0 2.166212 10.869301 5.895499 7 7 0 2.746629 12.497975 4.439407 8 7 0 -0.478320 7.356341 6.487916 9 7 0 3.707275 4.247067 12.059654 10 6 0 3.101876 11.703091 5.483597 11 6 0 1.508015 12.114911 4.202011 12 6 0 -0.087007 10.386180 5.128833 13 6 0 -0.047949 9.169273 4.169091 14 6 0 -1.327995 8.296896 4.356260 15 6 0 -1.292890 7.067525 3.438560 16 6 0 -1.457413 7.850994 5.789333 17 6 0 -2.195858 7.247628 8.025636 18 6 0 -0.874420 7.014060 7.765967 19 6 0 2.936636 4.718715 11.336200 20 6 0 0.109128 6.433435 8.698339 21 6 0 -0.140612 6.390735 10.075610 22 6 0 0.781070 5.827117 10.943561 23 6 0 1.976459 5.303332 10.438319 24 6 0 2.241968 5.350226 9.066011 25 6 0 1.311256 5.912895 8.205222 26 6 0 0.046134 9.669476 2.732559 27 6 0 1.161510 9.374753 1.949900 28 6 0 1.245196 9.874592 0.659131 29 6 0 0.256640 10.669361 0.100960 30 6 0 -0.860701 10.970370 0.873278 31 6 0 -0.943751 10.468663 2.161026 32 1 0 4.072729 11.744246 5.955808 33 1 0 0.845886 12.498916 3.437793 34 1 0 1.017190 8.018939 5.297466 35 1 0 -2.197837 8.911702 4.109470 36 1 0 -2.752770 7.038178 8.926552 37 1 0 -1.053533 6.817901 10.477050 38 1 0 0.588000 5.797019 12.009903 39 1 0 3.171682 4.944666 8.683184 40 1 0 1.506371 5.947830 7.139671 41 1 0 1.959978 8.766580 2.354906 42 1 0 0.366805 11.039890 -0.910999 43 1 0 -1.666933 11.587397 0.494316 44 1 0 -0.928733 11.038036 4.887290 45 1 0 -0.183384 10.043582 6.160902 46 1 0 -0.398675 6.477202 3.647636 47 1 0 -2.175096 6.444813 3.602901 48 1 0 -1.273760 7.373834 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810737 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670115 4.225453 4.794528 0.000000 5 N 5.451622 3.867112 5.505351 2.815406 0.000000 6 N 5.960539 5.166397 6.111238 3.060951 1.347826 7 N 7.639487 5.310042 5.393176 4.404106 2.188708 8 N 2.556190 5.209861 7.475821 2.817027 4.361953 9 N 9.345986 12.642617 13.326366 9.087904 10.155181 10 C 7.238178 5.827323 6.001689 3.996208 2.079849 11 C 6.595565 4.004944 5.040223 3.731862 1.347073 12 C 4.076964 2.994266 5.793738 2.417206 1.447061 13 C 4.023609 2.865828 4.881198 1.402894 2.477228 14 C 2.840363 2.976448 5.885889 2.438193 3.838431 15 C 3.720590 3.835144 5.635430 2.917129 5.022883 16 C 1.736437 4.166704 7.190568 2.964317 4.260397 17 C 1.717912 6.238162 9.566616 5.032127 5.925704 18 C 2.540383 6.273260 8.849635 4.138598 5.333648 19 C 8.191568 11.527630 12.418414 8.057812 9.158770 20 C 3.985552 7.568802 9.580833 4.825053 6.040912 21 C 4.699343 8.633543 10.922370 6.141459 7.026902 22 C 6.073927 9.868242 11.742419 7.031888 7.936900 23 C 6.757824 10.155968 11.355243 6.836146 7.982939 24 C 6.292910 9.274059 10.072414 5.684893 7.129765 25 C 4.976890 7.950942 9.112616 4.546652 6.107120 26 C 5.236914 2.371300 3.619019 2.351410 2.971908 27 C 6.417848 3.623081 2.345834 2.644314 3.585696 28 C 7.574772 4.074995 1.341005 4.030286 4.588519 29 C 7.794426 3.615893 2.347044 4.940279 5.065952 30 C 6.857572 2.344731 3.605648 4.789937 4.649574 31 C 5.537866 1.354906 4.061304 3.675030 3.639855 32 H 8.034109 6.901143 6.642062 4.721651 3.120891 33 H 6.760407 3.395794 4.802970 4.210794 2.135760 34 H 4.205365 4.773924 5.746112 0.972757 3.140725 35 H 2.828369 2.243373 6.199588 3.356156 4.131411 36 H 2.455134 7.140606 10.644111 6.096375 6.852994 37 H 4.420621 8.617412 11.419631 6.632819 7.269950 38 H 6.775506 10.720851 12.782135 8.052002 8.784308 39 H 7.120267 9.737921 9.944881 5.875592 7.462991 40 H 4.914756 7.351042 8.118778 3.696931 5.610892 41 H 6.586725 4.512665 2.588674 2.254838 3.700623 42 H 8.827159 4.507285 2.583996 5.982533 6.027942 43 H 7.275885 2.555011 4.507107 5.755971 5.383188 44 H 4.111751 2.295067 6.112472 3.357627 2.080642 45 H 3.526797 3.830500 6.738973 2.718771 2.043215 46 H 4.207049 4.674915 5.559631 2.566785 5.119152 47 H 3.479363 4.404851 6.604570 3.910221 5.938444 48 H 4.615478 3.536414 4.889426 3.290644 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405707 0.000000 9 N 9.177454 11.272465 7.630927 0.000000 10 C 1.319218 1.359549 5.720200 9.960086 0.000000 11 C 2.202878 1.318052 5.640468 11.335002 2.086254 12 C 2.428616 3.600622 3.343674 10.006076 3.468297 13 C 3.282238 4.354652 2.974709 10.029496 4.250830 14 C 4.603912 5.853080 2.480030 10.054716 5.700597 15 C 5.696967 6.841725 3.169466 10.357601 6.707057 16 C 4.717214 6.410203 1.300509 8.887025 5.976558 17 C 6.056539 8.053283 2.307887 7.753944 7.374219 18 C 5.254235 7.365550 1.381110 6.861773 6.557984 19 C 8.247696 10.398016 6.490366 1.157463 9.113823 20 C 5.635993 7.865975 2.466337 5.387514 6.860057 21 C 6.546168 8.797802 3.730682 4.830940 7.734432 22 C 7.268093 9.521963 4.876204 3.507833 8.350115 23 C 7.187018 9.399095 5.083942 2.596179 8.171459 24 C 6.365381 8.529388 4.251004 3.510838 7.343842 25 C 5.534594 7.720423 2.869714 4.834515 6.643789 26 C 3.992305 4.266897 4.441661 11.393031 4.587087 27 C 4.337147 4.297064 5.230356 11.618141 4.655448 28 C 5.408999 4.840137 6.579273 12.950011 5.483260 29 C 6.104353 5.325974 7.232529 14.005824 6.175496 30 C 5.864736 5.297517 6.688168 13.827661 6.123230 31 C 4.876338 4.788323 5.350248 12.582652 5.378699 32 H 2.098564 2.150842 6.344201 9.674615 1.080385 33 H 3.230979 2.148501 6.123957 12.272613 3.147721 34 H 3.130888 4.877396 2.023056 8.196997 4.237162 35 H 5.105587 6.117023 3.321580 10.946899 6.145490 36 H 6.932617 8.954734 3.349821 7.703169 8.239675 37 H 6.911672 9.119080 4.066199 5.637297 8.128166 38 H 8.099675 10.338032 5.836169 3.483491 9.153902 39 H 6.624459 8.674260 4.894680 3.489133 7.477869 40 H 5.119007 7.192640 2.519461 5.651796 6.197681 41 H 4.123077 4.345949 5.001584 10.847173 4.440240 42 H 7.042399 6.034602 8.308232 15.017957 6.986510 43 H 6.661939 5.989359 7.432218 14.714604 6.902742 44 H 3.259393 3.979989 4.039772 10.911124 4.128401 45 H 2.504566 4.191965 2.723084 9.139588 3.742412 46 H 5.560761 6.838826 2.974294 9.622598 6.552444 47 H 6.609013 7.846266 3.468897 10.533235 7.683290 48 H 6.028158 6.827850 4.174225 11.317480 6.888952 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331499 1.550320 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822716 3.914670 2.549686 1.534522 0.000000 16 C 5.430869 2.956593 2.519848 1.506411 2.483349 17 C 7.213129 4.763322 4.814476 3.913882 4.678574 18 C 6.663067 4.352665 4.273818 3.671171 4.347922 19 C 10.375034 8.932747 8.948892 8.928046 9.261669 20 C 7.379229 5.329543 5.293729 4.938770 5.480237 21 C 8.365604 6.359014 6.528080 6.144452 6.770246 22 C 9.247340 7.439736 7.599390 7.344419 7.884476 23 C 9.247085 7.634387 7.638517 7.541371 7.924497 24 C 8.364099 6.803405 6.618812 6.603730 6.863858 25 C 7.384403 5.606209 5.361137 5.240573 5.553001 26 C 3.205704 2.504700 1.524034 2.531524 3.010244 27 C 3.563780 3.561937 2.535709 3.626291 3.682865 28 C 4.200011 4.691985 3.806510 4.772757 4.695395 29 C 4.524839 5.047553 4.346577 5.123206 5.149159 30 C 4.242788 4.364588 3.842773 4.415541 4.690379 31 C 3.589834 3.090096 2.554056 3.111795 3.649894 32 H 3.129051 4.453272 5.177145 6.603832 7.549710 33 H 1.081621 2.862439 3.524239 4.819368 5.837325 34 H 4.268245 2.617540 1.931585 2.542247 3.114031 35 H 4.899230 2.769258 2.166084 1.093397 2.161027 36 H 8.139337 5.721720 5.872909 4.949942 5.678923 37 H 8.602091 6.501555 6.806651 6.302922 7.046981 38 H 10.085900 8.298503 8.558906 8.276392 8.866784 39 H 8.617489 7.270662 6.970679 7.085676 7.207289 40 H 6.831013 5.126526 4.649511 4.615096 4.773657 41 H 3.850634 3.808926 2.735909 3.877730 3.826519 42 H 5.347981 6.092032 5.429415 6.175791 6.119880 43 H 4.909741 5.041610 4.687472 5.084967 5.407191 44 H 2.750819 1.091679 2.187205 2.820505 4.242214 45 H 3.314889 1.091709 2.179466 2.760033 4.183189 46 H 5.977169 4.191800 2.764447 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787804 4.240592 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724372 1.399728 26 C 3.861528 6.237672 5.764881 10.338650 6.787228 27 C 4.890996 7.260245 6.598827 10.626965 7.436416 28 C 6.141499 8.544425 7.948745 11.976804 8.818224 29 C 6.575618 8.973489 8.566963 12.993198 9.585393 30 C 5.852706 8.172985 7.947437 12.766194 9.097029 31 C 4.503404 6.807092 6.584410 11.502310 7.754230 32 H 6.765175 7.987425 7.079945 8.921738 7.171912 33 H 5.695446 7.607663 7.195567 11.282181 8.062643 34 H 2.528596 4.285034 3.268252 7.144373 3.860614 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490096 1.079662 2.208108 6.599671 2.933983 37 H 4.817167 2.738431 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184629 5.877626 4.636229 2.672975 3.405275 40 H 3.772196 4.022550 2.682770 4.600787 2.148847 41 H 4.930734 7.192730 6.354897 9.899632 7.007735 42 H 7.641419 10.040516 9.645605 14.019814 10.659512 43 H 6.483965 8.708280 8.626725 13.635178 9.850061 44 H 3.354165 5.081537 4.947941 9.821575 6.066597 45 H 2.562939 3.917225 3.497395 8.054343 4.422365 46 H 2.755920 4.794821 4.180335 8.563329 5.076355 47 H 2.696831 4.495056 4.398514 9.429376 5.584021 48 H 3.437352 5.711753 5.402553 10.237562 6.526033 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415493 2.790512 2.408482 1.387004 0.000000 26 C 8.043968 9.095296 9.064663 7.974348 6.757401 27 C 8.753688 9.675557 9.449543 8.246408 7.150940 28 C 10.135473 11.061961 10.819597 9.598910 8.523080 29 C 10.860852 11.886310 11.773404 10.611638 9.455964 30 C 10.304102 11.426245 11.474093 10.408336 9.168035 31 C 8.939529 10.082256 10.184393 9.166571 7.897619 32 H 7.961475 8.409822 8.122353 7.342243 6.833026 33 H 9.074341 10.042592 10.102573 9.204871 8.143747 34 H 5.179017 6.061207 5.892630 4.777451 3.602352 35 H 6.795754 8.068045 8.396393 7.547402 6.171042 36 H 2.926241 4.245353 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401833 38 H 2.150550 1.084098 2.154396 3.406133 3.874549 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874302 3.393735 2.146863 1.083831 41 H 8.346639 9.153975 8.794084 7.535909 6.541449 42 H 11.940591 12.956667 12.818195 11.637407 10.501598 43 H 11.006186 12.180322 12.314502 11.298484 10.026347 44 H 7.009794 8.170406 8.493580 7.737328 6.503329 45 H 5.354443 6.448455 6.740266 6.029061 4.845179 46 H 6.433734 7.419228 7.289213 6.132036 4.900398 47 H 6.785132 7.937617 8.078449 7.110144 5.798185 48 H 7.830438 8.931648 8.923162 7.811628 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559449 5.489717 6.288508 7.070867 7.125288 33 H 3.023688 3.474743 3.842849 3.850836 3.438841 34 H 3.200933 3.614589 5.000959 5.882759 5.640112 35 H 2.739620 4.020370 4.968549 5.018165 4.061895 36 H 7.288563 8.333958 9.611412 10.006654 9.159546 37 H 8.325737 9.173669 10.536558 11.145113 10.464828 38 H 10.067704 10.692650 12.078847 12.871381 12.364737 39 H 8.216010 8.306839 9.612541 10.720269 10.656635 40 H 5.950259 6.228680 7.581891 8.567271 8.372373 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970376 4.894578 4.944692 4.015158 45 H 3.456324 4.470863 5.686729 6.108038 5.410792 46 H 3.350497 3.703010 4.814118 5.530148 5.300857 47 H 4.011210 4.738133 5.668118 6.001978 5.446021 48 H 2.670073 3.182468 3.949127 4.294570 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418143 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862885 4.853651 0.000000 35 H 2.791647 7.124063 4.752211 3.541858 0.000000 36 H 7.798277 8.806806 8.537942 5.323980 5.198300 37 H 9.082752 8.425501 9.242990 5.706004 6.799964 38 H 11.007766 9.174144 10.884071 7.083640 8.937504 39 H 9.486299 7.381378 9.486313 5.055302 8.092464 40 H 7.157369 6.448734 7.553600 2.814695 5.629193 41 H 3.371397 5.128031 4.042793 3.179068 4.515195 42 H 3.388392 7.834733 4.611971 6.934997 6.025918 43 H 2.133653 7.924406 3.976076 6.558098 4.528856 44 H 2.785126 5.162857 2.717440 3.615219 2.595559 45 H 4.093637 4.587899 3.808331 2.507206 3.089911 46 H 4.294050 7.284426 6.152560 2.665251 3.062199 47 H 4.448211 8.523818 6.767995 3.942095 2.518466 48 H 3.120801 7.771672 5.644181 3.757220 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958358 2.482344 0.000000 41 H 8.269456 8.879629 10.194096 7.491485 5.571812 42 H 11.069005 12.228255 13.945836 11.707581 9.593799 43 H 9.642460 11.080583 13.085180 11.601535 9.275522 44 H 5.970060 7.005037 8.972199 8.267489 6.075619 45 H 4.825248 5.458142 7.269054 6.604340 4.537449 46 H 5.807187 6.869193 8.447704 6.360257 4.012948 47 H 5.387676 6.975029 8.873107 7.526470 5.129223 48 H 6.709977 8.108909 9.924254 8.078628 5.685061 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941261 4.488312 0.000000 45 H 4.550861 7.162900 6.057597 1.779487 0.000000 46 H 3.532088 6.495016 6.137262 4.755934 4.368286 47 H 4.903767 6.924687 6.030563 4.929582 4.843700 48 H 3.521087 5.198987 4.637148 4.447559 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239104030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000043 -0.000015 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000004249 -0.000002151 2 9 -0.000001132 -0.000001914 -0.000000546 3 9 0.000002070 0.000004337 0.000001425 4 8 0.000000868 0.000001179 0.000000475 5 7 -0.000003081 0.000001664 0.000001357 6 7 -0.000002828 0.000001873 0.000001825 7 7 -0.000004009 0.000003098 0.000002753 8 7 0.000000670 -0.000001381 -0.000000888 9 7 0.000001122 0.000001692 0.000000154 10 6 -0.000003825 0.000003445 0.000002895 11 6 -0.000003657 0.000001447 0.000002181 12 6 -0.000002010 -0.000000860 0.000000232 13 6 -0.000000265 0.000000586 -0.000000047 14 6 0.000001137 -0.000001756 -0.000001016 15 6 0.000003062 -0.000001133 -0.000001310 16 6 0.000000445 -0.000002295 -0.000001189 17 6 0.000000000 -0.000003940 -0.000001953 18 6 0.000000553 -0.000002233 -0.000001291 19 6 0.000001333 0.000000861 0.000000624 20 6 0.000000727 -0.000001467 -0.000000799 21 6 -0.000000056 -0.000002265 -0.000001308 22 6 0.000000242 -0.000001530 -0.000000858 23 6 0.000000749 0.000000249 -0.000000391 24 6 0.000001553 0.000001018 0.000000088 25 6 0.000001348 0.000000237 -0.000000275 26 6 0.000000114 0.000000542 0.000000274 27 6 0.000001202 0.000002167 0.000000670 28 6 0.000000799 0.000002876 0.000001328 29 6 0.000000772 0.000001854 0.000000557 30 6 -0.000000190 0.000000175 0.000000223 31 6 -0.000000571 -0.000000307 0.000000072 32 1 -0.000004054 0.000004304 0.000003313 33 1 -0.000003491 0.000001388 0.000001715 34 1 0.000000711 0.000000844 0.000000235 35 1 0.000000204 -0.000002476 -0.000001382 36 1 -0.000000242 -0.000004929 -0.000002330 37 1 -0.000000930 -0.000003428 -0.000001400 38 1 -0.000000531 -0.000002068 -0.000000838 39 1 0.000002368 0.000002205 0.000000386 40 1 0.000002063 0.000000806 -0.000000281 41 1 0.000001518 0.000003095 0.000001004 42 1 0.000000666 0.000002310 0.000000988 43 1 -0.000000770 -0.000000604 -0.000000068 44 1 -0.000002735 -0.000001212 0.000000056 45 1 -0.000002125 -0.000000842 0.000000299 46 1 0.000003388 -0.000000180 -0.000001219 47 1 0.000003445 -0.000002370 -0.000002202 48 1 0.000003183 -0.000000813 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004929 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000074 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 111 DE= 1.46D-11 DEPred=-2.78D-11 R=-5.23D-01 Trust test=-5.23D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00296 0.00322 0.00415 0.00683 Eigenvalues --- 0.01008 0.01085 0.01303 0.01546 0.01661 Eigenvalues --- 0.01797 0.01868 0.01957 0.02100 0.02112 Eigenvalues --- 0.02154 0.02162 0.02192 0.02199 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02232 0.02238 Eigenvalues --- 0.02262 0.02268 0.02291 0.02305 0.02481 Eigenvalues --- 0.02494 0.02856 0.02939 0.03613 0.04610 Eigenvalues --- 0.04969 0.05304 0.05384 0.05565 0.05616 Eigenvalues --- 0.05689 0.05990 0.06555 0.07067 0.07380 Eigenvalues --- 0.07583 0.08280 0.08843 0.09533 0.12851 Eigenvalues --- 0.15197 0.15515 0.15847 0.15973 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16029 0.16050 0.16164 0.16850 0.17865 Eigenvalues --- 0.18949 0.19858 0.21996 0.22095 0.22140 Eigenvalues --- 0.22726 0.22959 0.23523 0.23826 0.24189 Eigenvalues --- 0.24624 0.24841 0.24881 0.24982 0.25014 Eigenvalues --- 0.25506 0.25824 0.26152 0.27622 0.28509 Eigenvalues --- 0.29063 0.29565 0.30474 0.31666 0.32759 Eigenvalues --- 0.33425 0.33688 0.33707 0.34556 0.34609 Eigenvalues --- 0.34737 0.34885 0.35051 0.35407 0.35491 Eigenvalues --- 0.35531 0.35549 0.35595 0.35648 0.35763 Eigenvalues --- 0.35982 0.36032 0.36323 0.36551 0.37412 Eigenvalues --- 0.39068 0.39666 0.40643 0.42553 0.43101 Eigenvalues --- 0.43680 0.44056 0.45822 0.46013 0.46690 Eigenvalues --- 0.46966 0.47186 0.47633 0.47793 0.48025 Eigenvalues --- 0.48549 0.49379 0.50931 0.51195 0.53009 Eigenvalues --- 0.53601 0.54258 0.55031 0.57436 0.60228 Eigenvalues --- 0.65070 0.69297 1.30245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.18331800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12190083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04758 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 -0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 0.00000 0.00000 0.00001 0.00001 1.16887 D6 -0.95556 -0.00000 0.00000 0.00001 0.00001 -0.95555 D7 -3.05166 0.00000 0.00000 0.00001 0.00001 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07892 0.00000 0.00000 -0.00001 -0.00001 3.07891 D10 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 -0.01013 D11 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D12 -3.07274 0.00000 0.00000 0.00001 0.00001 -3.07273 D13 0.07423 0.00000 0.00000 0.00001 0.00001 0.07424 D14 -1.58702 -0.00000 0.00000 -0.00001 -0.00001 -1.58703 D15 2.55856 0.00000 0.00000 -0.00001 -0.00001 2.55855 D16 0.50387 0.00000 0.00000 -0.00001 -0.00001 0.50386 D17 1.46812 -0.00000 0.00000 -0.00002 -0.00002 1.46810 D18 -0.66949 -0.00000 0.00000 -0.00002 -0.00002 -0.66951 D19 -2.72418 -0.00000 0.00000 -0.00002 -0.00002 -2.72420 D20 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D21 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D24 0.00720 -0.00000 0.00000 0.00000 0.00000 0.00720 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00576 D27 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D28 0.01187 -0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13904 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0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.734348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964116 7.929929 6.648877 2 9 0 -2.037572 10.789934 2.893223 3 9 0 2.327137 9.578277 -0.075645 4 8 0 1.106922 8.410602 4.411572 5 7 0 1.141258 11.148675 5.065995 6 7 0 2.166197 10.869320 5.895510 7 7 0 2.746628 12.497975 4.439404 8 7 0 -0.478318 7.356339 6.487916 9 7 0 3.707269 4.247035 12.059642 10 6 0 3.101865 11.703104 5.483607 11 6 0 1.508015 12.114909 4.202002 12 6 0 -0.087014 10.386187 5.128829 13 6 0 -0.047948 9.169278 4.169091 14 6 0 -1.327990 8.296894 4.356261 15 6 0 -1.292874 7.067519 3.438568 16 6 0 -1.457409 7.851000 5.789335 17 6 0 -2.195851 7.247654 8.025645 18 6 0 -0.874416 7.014069 7.765971 19 6 0 2.936630 4.718691 11.336194 20 6 0 0.109129 6.433436 8.698340 21 6 0 -0.140608 6.390737 10.075612 22 6 0 0.781072 5.827111 10.943560 23 6 0 1.976455 5.303317 10.438315 24 6 0 2.241962 5.350210 9.066007 25 6 0 1.311252 5.912887 8.205220 26 6 0 0.046133 9.669476 2.732557 27 6 0 1.161512 9.374758 1.949901 28 6 0 1.245196 9.874594 0.659130 29 6 0 0.256637 10.669356 0.100956 30 6 0 -0.860707 10.970360 0.873272 31 6 0 -0.943756 10.468656 2.161021 32 1 0 4.072714 11.744264 5.955825 33 1 0 0.845893 12.498906 3.437774 34 1 0 1.017193 8.018947 5.297468 35 1 0 -2.197835 8.911693 4.109464 36 1 0 -2.752761 7.038216 8.926564 37 1 0 -1.053525 6.817908 10.477054 38 1 0 0.588003 5.797013 12.009903 39 1 0 3.171671 4.944643 8.683178 40 1 0 1.506364 5.947821 7.139669 41 1 0 1.959984 8.766591 2.354909 42 1 0 0.366800 11.039882 -0.911004 43 1 0 -1.666942 11.587381 0.494308 44 1 0 -0.928742 11.038040 4.887280 45 1 0 -0.183393 10.043592 6.160899 46 1 0 -0.398659 6.477200 3.647652 47 1 0 -2.175079 6.444804 3.602906 48 1 0 -1.273738 7.373821 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810722 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670111 4.225452 4.794529 0.000000 5 N 5.451599 3.867117 5.505354 2.815402 0.000000 6 N 5.960511 5.166401 6.111251 3.060952 1.347826 7 N 7.639464 5.310051 5.393169 4.404092 2.188708 8 N 2.556190 5.209862 7.475823 2.817031 4.361960 9 N 9.345987 12.642624 13.326368 9.087907 10.155202 10 C 7.238151 5.827330 6.001698 3.996202 2.079849 11 C 6.595545 4.004953 5.040211 3.731848 1.347073 12 C 4.076943 2.994265 5.793738 2.417205 1.447061 13 C 4.023601 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976446 5.885889 2.438193 3.838432 15 C 3.720603 3.835146 5.635431 2.917127 5.022883 16 C 1.736436 4.166700 7.190568 2.964318 4.260393 17 C 1.717912 6.238153 9.566615 5.032125 5.925688 18 C 2.540383 6.273257 8.849636 4.138598 5.333646 19 C 8.191569 11.527637 12.418419 8.057817 9.158790 20 C 3.985552 7.568803 9.580835 4.825055 6.040918 21 C 4.699343 8.633546 10.922371 6.141460 7.026906 22 C 6.073927 9.868247 11.742421 7.031890 7.936910 23 C 6.757824 10.155973 11.355247 6.836150 7.982956 24 C 6.292910 9.274064 10.072418 5.684899 7.129785 25 C 4.976890 7.950944 9.112620 4.546658 6.107135 26 C 5.236906 2.371300 3.619019 2.351410 2.971912 27 C 6.417844 3.623081 2.345834 2.644315 3.585699 28 C 7.574767 4.074994 1.341005 4.030287 4.588523 29 C 7.794420 3.615893 2.347043 4.940280 5.065956 30 C 6.857563 2.344731 3.605647 4.789937 4.649579 31 C 5.537855 1.354906 4.061304 3.675030 3.639860 32 H 8.034081 6.901150 6.642076 4.721646 3.120891 33 H 6.760392 3.395805 4.802944 4.210778 2.135760 34 H 4.205360 4.773924 5.746113 0.972757 3.140727 35 H 2.828367 2.243371 6.199585 3.356156 4.131414 36 H 2.455134 7.140595 10.644109 6.096372 6.852974 37 H 4.420621 8.617414 11.419631 6.632818 7.269949 38 H 6.775506 10.720856 12.782136 8.052003 8.784317 39 H 7.120267 9.737926 9.944887 5.875600 7.463015 40 H 4.914756 7.351043 8.118783 3.696939 5.610909 41 H 6.586723 4.512665 2.588674 2.254840 3.700624 42 H 8.827152 4.507285 2.583996 5.982534 6.027947 43 H 7.275873 2.555011 4.507107 5.755971 5.383194 44 H 4.111730 2.295066 6.112470 3.357627 2.080643 45 H 3.526771 3.830498 6.738974 2.718771 2.043214 46 H 4.207059 4.674919 5.559640 2.566787 5.119152 47 H 3.479385 4.404851 6.604570 3.910222 5.938444 48 H 4.615491 3.536421 4.889422 3.290639 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436827 6.405709 0.000000 9 N 9.177476 11.272483 7.630926 0.000000 10 C 1.319218 1.359549 5.720202 9.960106 0.000000 11 C 2.202878 1.318052 5.640471 11.335020 2.086254 12 C 2.428616 3.600623 3.343683 10.006095 3.468298 13 C 3.282241 4.354647 2.974714 10.029503 4.250829 14 C 4.603912 5.853076 2.480028 10.054713 5.700595 15 C 5.696967 6.841718 3.169455 10.357581 6.707054 16 C 4.717207 6.410196 1.300509 8.887024 5.976550 17 C 6.056517 8.053266 2.307886 7.753945 7.374197 18 C 5.254228 7.365544 1.381110 6.861773 6.557976 19 C 8.247717 10.398032 6.490366 1.157463 9.113841 20 C 5.635996 7.865976 2.466337 5.387514 6.860057 21 C 6.546167 8.797803 3.730683 4.830941 7.734428 22 C 7.268098 9.521969 4.876204 3.507835 8.350118 23 C 7.187034 9.399107 5.083942 2.596179 8.171472 24 C 6.365403 8.529402 4.251003 3.510836 7.343860 25 C 5.534611 7.720432 2.869712 4.834514 6.643801 26 C 3.992314 4.266896 4.441664 11.393037 4.587092 27 C 4.337158 4.297058 5.230358 11.618144 4.655453 28 C 5.409011 4.840133 6.579275 12.950015 5.483269 29 C 6.104365 5.325977 7.232531 14.005828 6.175507 30 C 5.864746 5.297525 6.688169 13.827667 6.123241 31 C 4.876346 4.788329 5.350250 12.582658 5.378707 32 H 2.098565 2.150842 6.344202 9.674635 1.080385 33 H 3.230979 2.148501 6.123962 12.272630 3.147721 34 H 3.130893 4.877388 2.023059 8.197001 4.237159 35 H 5.105589 6.117025 3.321581 10.946900 6.145492 36 H 6.932589 8.954712 3.349821 7.703172 8.239647 37 H 6.911663 9.119076 4.066201 5.637298 8.128156 38 H 8.099678 10.338037 5.836169 3.483493 9.153903 39 H 6.624489 8.674278 4.894678 3.489131 7.477895 40 H 5.119029 7.192650 2.519458 5.651795 6.197697 41 H 4.123087 4.345935 5.001587 10.847176 4.440242 42 H 7.042412 6.034607 8.308233 15.017961 6.986522 43 H 6.661948 5.989371 7.432220 14.714611 6.902755 44 H 3.259393 3.979993 4.039783 10.911146 4.128402 45 H 2.504562 4.191965 2.723096 9.139611 3.742409 46 H 5.560762 6.838819 2.974278 9.622570 6.552441 47 H 6.609013 7.846261 3.468887 10.533214 7.683287 48 H 6.028158 6.827843 4.174216 11.317458 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956590 2.519847 1.506411 2.483349 17 C 7.213116 4.763310 4.814471 3.913881 4.678578 18 C 6.663064 4.352666 4.273819 3.671170 4.347917 19 C 10.375051 8.932766 8.948900 8.928044 9.261652 20 C 7.379233 5.329552 5.293733 4.938769 5.480226 21 C 8.365608 6.359021 6.528083 6.144451 6.770236 22 C 9.247349 7.439748 7.599394 7.344418 7.884464 23 C 9.247099 7.634404 7.638524 7.541369 7.924480 24 C 8.364113 6.803423 6.618819 6.603727 6.863839 25 C 7.384413 5.606224 5.361143 5.240570 5.552983 26 C 3.205699 2.504700 1.524033 2.531523 3.010245 27 C 3.563769 3.561937 2.535709 3.626290 3.682865 28 C 4.200003 4.691984 3.806509 4.772756 4.695396 29 C 4.524837 5.047553 4.346576 5.123206 5.149162 30 C 4.242791 4.364588 3.842772 4.415539 4.690382 31 C 3.589837 3.090096 2.554055 3.111794 3.649896 32 H 3.129051 4.453272 5.177145 6.603830 7.549707 33 H 1.081621 2.862441 3.524230 4.819367 5.837320 34 H 4.268239 2.617544 1.931586 2.542244 3.114022 35 H 4.899233 2.769260 2.166084 1.093398 2.161027 36 H 8.139320 5.721706 5.872904 4.949941 5.678929 37 H 8.602092 6.501559 6.806653 6.302923 7.046977 38 H 10.085908 8.298514 8.558910 8.276392 8.866773 39 H 8.617506 7.270683 6.970687 7.085672 7.207267 40 H 6.831023 5.126541 4.649517 4.615091 4.773637 41 H 3.850618 3.808926 2.735910 3.877730 3.826519 42 H 5.347979 6.092032 5.429414 6.175790 6.119883 43 H 4.909749 5.041609 4.687471 5.084966 5.407194 44 H 2.750825 1.091679 2.187205 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183186 46 H 5.977163 4.191800 2.764450 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399727 26 C 3.861526 6.237667 5.764881 10.338656 6.787230 27 C 4.890996 7.260243 6.598828 10.626970 7.436418 28 C 6.141499 8.544422 7.948745 11.976809 8.818226 29 C 6.575617 8.973485 8.566963 12.993204 9.585394 30 C 5.852704 8.172979 7.947435 12.766201 9.097030 31 C 4.503402 6.807085 6.584409 11.502316 7.754231 32 H 6.765167 7.987400 7.079935 8.921756 7.171910 33 H 5.695444 7.607655 7.195568 11.282197 8.062649 34 H 2.528595 4.285031 3.268252 7.144378 3.860616 35 H 2.120205 4.255056 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636229 2.672975 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354899 9.899636 7.007737 42 H 7.641417 10.040511 9.645605 14.019820 10.659514 43 H 6.483962 8.708273 8.626724 13.635185 9.850062 44 H 3.354165 5.081528 4.947945 9.821597 6.066608 45 H 2.562935 3.917209 3.497396 8.054365 4.422375 46 H 2.755918 4.794822 4.180325 8.563304 5.076338 47 H 2.696833 4.495066 4.398511 9.429357 5.584011 48 H 3.437352 5.711757 5.402548 10.237542 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095300 9.064668 7.974353 6.757405 27 C 8.753689 9.675559 9.449547 8.246413 7.150944 28 C 10.135474 11.061963 10.819601 9.598915 8.523084 29 C 10.860854 11.886313 11.773409 10.611643 9.455967 30 C 10.304104 11.426249 11.474098 10.408341 9.168037 31 C 8.939531 10.082260 10.184398 9.166576 7.897622 32 H 7.961468 8.409822 8.122365 7.342262 6.833038 33 H 9.074349 10.042604 10.102587 9.204883 8.143756 34 H 5.179018 6.061209 5.892634 4.777457 3.602358 35 H 6.795757 8.068048 8.396394 7.547402 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153977 8.794088 7.535914 6.541454 42 H 11.940592 12.956670 12.818199 11.637412 10.501601 43 H 11.006189 12.180327 12.314507 11.298489 10.026350 44 H 7.009805 8.170421 8.493598 7.737346 6.503345 45 H 5.354452 6.448469 6.740285 6.029082 4.845197 46 H 6.433718 7.419208 7.289189 6.132010 4.900375 47 H 6.785125 7.937605 8.078431 7.110123 5.798167 48 H 7.830428 8.931635 8.923144 7.811607 6.529217 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489726 6.288521 7.070882 7.125302 33 H 3.023677 3.474721 3.842827 3.850822 3.438838 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288557 8.333955 9.611408 10.006649 9.159539 37 H 8.325738 9.173670 10.536559 11.145115 10.464830 38 H 10.067707 10.692652 12.078849 12.871384 12.364741 39 H 8.216016 8.306845 9.612547 10.720275 10.656640 40 H 5.950263 6.228685 7.581895 8.567274 8.372375 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015155 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350503 3.703017 4.814126 5.530157 5.300865 47 H 4.011209 4.738132 5.668117 6.001977 5.446020 48 H 2.670072 3.182464 3.949124 4.294572 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862883 4.853642 0.000000 35 H 2.791644 7.124065 4.752215 3.541857 0.000000 36 H 7.798269 8.806776 8.537932 5.323976 5.198299 37 H 9.082753 8.425486 9.242997 5.706003 6.799969 38 H 11.007770 9.174140 10.884083 7.083641 8.937508 39 H 9.486305 7.381407 9.486327 5.055309 8.092462 40 H 7.157372 6.448751 7.553607 2.814703 5.629189 41 H 3.371398 5.128037 4.042768 3.179069 4.515194 42 H 3.388392 7.834750 4.611957 6.934997 6.025915 43 H 2.133653 7.924421 3.976080 6.558098 4.528853 44 H 2.785124 5.162858 2.717449 3.615223 2.595563 45 H 4.093636 4.587896 3.808334 2.507211 3.089912 46 H 4.294057 7.284423 6.152553 2.665242 3.062199 47 H 4.448210 8.523815 6.767991 3.942089 2.518464 48 H 3.120805 7.771669 5.644174 3.757209 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879630 10.194097 7.491492 5.571818 42 H 11.069000 12.228256 13.945839 11.707586 9.593802 43 H 9.642451 11.080585 13.085185 11.601540 9.275523 44 H 5.970047 7.005045 8.972214 8.267510 6.075634 45 H 4.825230 5.458146 7.269066 6.604364 4.537468 46 H 5.807189 6.869182 8.447685 6.360229 4.012921 47 H 5.387689 6.975027 8.873097 7.526446 5.129201 48 H 6.709983 8.108905 9.924243 8.078603 5.685039 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941257 4.488310 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532095 6.495025 6.137269 4.755936 4.368284 47 H 4.903767 6.924686 6.030562 4.929584 4.843699 48 H 3.521081 5.198989 4.637154 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241337339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000026 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000004438 -0.000002125 2 9 -0.000001215 -0.000001873 -0.000000569 3 9 0.000001938 0.000004347 0.000001540 4 8 0.000000721 0.000001213 0.000000403 5 7 -0.000002865 0.000001033 0.000001420 6 7 -0.000002976 0.000001924 0.000001792 7 7 -0.000004125 0.000003189 0.000002847 8 7 0.000000890 -0.000001285 -0.000000792 9 7 0.000001254 0.000001662 0.000000505 10 6 -0.000003790 0.000003314 0.000002781 11 6 -0.000003607 0.000001965 0.000002020 12 6 -0.000001961 -0.000000329 0.000000455 13 6 -0.000000012 -0.000000034 0.000000090 14 6 0.000000923 -0.000001543 -0.000001089 15 6 0.000002875 -0.000001186 -0.000001437 16 6 0.000000590 -0.000002242 -0.000001282 17 6 0.000000003 -0.000003952 -0.000001895 18 6 0.000000431 -0.000002251 -0.000001360 19 6 0.000000969 0.000001051 -0.000000159 20 6 0.000000552 -0.000001431 -0.000000862 21 6 -0.000000170 -0.000002230 -0.000000964 22 6 0.000000125 -0.000001503 -0.000000732 23 6 0.000001019 0.000000116 -0.000000092 24 6 0.000001686 0.000000970 0.000000076 25 6 0.000001614 0.000000120 -0.000000396 26 6 0.000000200 0.000000674 0.000000252 27 6 0.000001067 0.000002200 0.000000770 28 6 0.000001213 0.000002811 0.000000950 29 6 0.000000497 0.000001854 0.000000752 30 6 -0.000000219 0.000000235 0.000000207 31 6 -0.000000418 -0.000000277 -0.000000128 32 1 -0.000004112 0.000004240 0.000003312 33 1 -0.000003577 0.000001367 0.000001723 34 1 0.000000676 0.000000917 0.000000182 35 1 0.000000321 -0.000002533 -0.000001337 36 1 -0.000000234 -0.000004928 -0.000002331 37 1 -0.000000882 -0.000003464 -0.000001428 38 1 -0.000000575 -0.000002052 -0.000000857 39 1 0.000002360 0.000002246 0.000000353 40 1 0.000002080 0.000000803 -0.000000246 41 1 0.000001503 0.000003020 0.000001041 42 1 0.000000713 0.000002330 0.000000928 43 1 -0.000000744 -0.000000582 -0.000000038 44 1 -0.000002659 -0.000001293 0.000000156 45 1 -0.000002248 -0.000000858 0.000000282 46 1 0.000003505 -0.000000230 -0.000001154 47 1 0.000003556 -0.000002290 -0.000002202 48 1 0.000003147 -0.000000796 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000064 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 112 DE= -2.55D-11 DEPred=-9.73D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00306 0.00396 0.00466 0.00692 Eigenvalues --- 0.00984 0.01084 0.01302 0.01548 0.01657 Eigenvalues --- 0.01799 0.01869 0.01974 0.02100 0.02110 Eigenvalues --- 0.02154 0.02162 0.02192 0.02198 0.02205 Eigenvalues --- 0.02208 0.02221 0.02230 0.02234 0.02238 Eigenvalues --- 0.02260 0.02266 0.02287 0.02305 0.02482 Eigenvalues --- 0.02497 0.02904 0.02991 0.03633 0.04607 Eigenvalues --- 0.04966 0.05223 0.05376 0.05550 0.05604 Eigenvalues --- 0.05689 0.05994 0.06561 0.07142 0.07245 Eigenvalues --- 0.07685 0.08289 0.08979 0.09578 0.12795 Eigenvalues --- 0.15037 0.15499 0.15853 0.15970 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16006 0.16011 Eigenvalues --- 0.16030 0.16050 0.16162 0.16871 0.17716 Eigenvalues --- 0.18945 0.19933 0.21975 0.22027 0.22181 Eigenvalues --- 0.22669 0.22969 0.23512 0.23805 0.24236 Eigenvalues --- 0.24643 0.24845 0.24895 0.24982 0.25022 Eigenvalues --- 0.25559 0.25811 0.26232 0.27569 0.28457 Eigenvalues --- 0.29074 0.29534 0.30428 0.31731 0.32728 Eigenvalues --- 0.33522 0.33685 0.34015 0.34558 0.34617 Eigenvalues --- 0.34756 0.34895 0.35058 0.35415 0.35492 Eigenvalues --- 0.35531 0.35548 0.35597 0.35646 0.35772 Eigenvalues --- 0.35989 0.36018 0.36404 0.36617 0.37383 Eigenvalues --- 0.39080 0.39708 0.40600 0.42555 0.43082 Eigenvalues --- 0.43578 0.44266 0.45824 0.45994 0.46692 Eigenvalues --- 0.46982 0.47269 0.47645 0.47795 0.48044 Eigenvalues --- 0.48598 0.49468 0.50844 0.51092 0.53049 Eigenvalues --- 0.53614 0.54219 0.54833 0.57428 0.60248 Eigenvalues --- 0.65072 0.69596 1.30202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.47389248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42820154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.768949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.929848 6.648850 2 9 0 -2.037560 10.789963 2.893242 3 9 0 2.327115 9.578261 -0.075657 4 8 0 1.106908 8.410578 4.411560 5 7 0 1.141284 11.148643 5.066002 6 7 0 2.166218 10.869273 5.895519 7 7 0 2.746674 12.497925 4.439418 8 7 0 -0.478322 7.356352 6.487916 9 7 0 3.707297 4.247137 12.059668 10 6 0 3.101899 11.703044 5.483618 11 6 0 1.508056 12.114876 4.202012 12 6 0 -0.086999 10.386175 5.128835 13 6 0 -0.047954 9.169271 4.169089 14 6 0 -1.328006 8.296903 4.356259 15 6 0 -1.292918 7.067539 3.438548 16 6 0 -1.457421 7.850989 5.789328 17 6 0 -2.195873 7.247580 8.025618 18 6 0 -0.874426 7.014047 7.765959 19 6 0 2.936653 4.718770 11.336210 20 6 0 0.109127 6.433439 8.698335 21 6 0 -0.140629 6.390714 10.075603 22 6 0 0.781059 5.827112 10.943558 23 6 0 1.976470 5.303369 10.438324 24 6 0 2.241995 5.350288 9.066020 25 6 0 1.311277 5.912941 8.205227 26 6 0 0.046128 9.669477 2.732558 27 6 0 1.161498 9.374747 1.949894 28 6 0 1.245183 9.874590 0.659126 29 6 0 0.256632 10.669370 0.100963 30 6 0 -0.860703 10.970388 0.873286 31 6 0 -0.943753 10.468675 2.161033 32 1 0 4.072748 11.744188 5.955838 33 1 0 0.845939 12.498884 3.437786 34 1 0 1.017183 8.018932 5.297460 35 1 0 -2.197845 8.911718 4.109479 36 1 0 -2.752789 7.038108 8.926526 37 1 0 -1.053568 6.817846 10.477037 38 1 0 0.587976 5.796994 12.009897 39 1 0 3.171726 4.944761 8.683200 40 1 0 1.506404 5.947894 7.139679 41 1 0 1.959961 8.766564 2.354894 42 1 0 0.366796 11.039902 -0.910996 43 1 0 -1.666930 11.587423 0.494330 44 1 0 -0.928718 11.038042 4.887295 45 1 0 -0.183380 10.043573 6.160903 46 1 0 -0.398704 6.477210 3.647609 47 1 0 -2.175125 6.444830 3.602893 48 1 0 -1.273798 7.373857 2.390209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810760 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670122 4.225452 4.794528 0.000000 5 N 5.451660 3.867117 5.505357 2.815400 0.000000 6 N 5.960566 5.166402 6.111264 3.060956 1.347826 7 N 7.639526 5.310055 5.393178 4.404089 2.188708 8 N 2.556191 5.209855 7.475817 2.817020 4.361930 9 N 9.345986 12.642600 13.326361 9.087895 10.155125 10 C 7.238208 5.827333 6.001711 3.996201 2.079849 11 C 6.595609 4.004956 5.040212 3.731843 1.347073 12 C 4.077003 2.994264 5.793739 2.417205 1.447061 13 C 4.023625 2.865827 4.881198 1.402894 2.477227 14 C 2.840361 2.976447 5.885887 2.438194 3.838431 15 C 3.720566 3.835139 5.635423 2.917134 5.022883 16 C 1.736437 4.166707 7.190565 2.964316 4.260398 17 C 1.717912 6.238175 9.566616 5.032131 5.925727 18 C 2.540383 6.273261 8.849633 4.138597 5.333642 19 C 8.191568 11.527615 12.418409 8.057804 9.158718 20 C 3.985553 7.568797 9.580830 4.825048 6.040889 21 C 4.699342 8.633543 10.922376 6.141465 7.026898 22 C 6.073926 9.868238 11.742424 7.031891 7.936884 23 C 6.757824 10.155956 11.355239 6.836138 7.982895 24 C 6.292912 9.274042 10.072401 5.684875 7.129700 25 C 4.976892 7.950928 9.112603 4.546633 6.107062 26 C 5.236926 2.371300 3.619019 2.351410 2.971912 27 C 6.417854 3.623081 2.345834 2.644315 3.585701 28 C 7.574777 4.074995 1.341005 4.030286 4.588525 29 C 7.794435 3.615893 2.347044 4.940279 5.065958 30 C 6.857586 2.344731 3.605648 4.789937 4.649580 31 C 5.537882 1.354906 4.061305 3.675030 3.639861 32 H 8.034135 6.901153 6.642094 4.721647 3.120891 33 H 6.760456 3.395808 4.802937 4.210770 2.135760 34 H 4.205373 4.773923 5.746113 0.972758 3.140711 35 H 2.828372 2.243375 6.199589 3.356157 4.131411 36 H 2.455134 7.140623 10.644111 6.096381 6.853025 37 H 4.420619 8.617419 11.419643 6.632833 7.269971 38 H 6.775505 10.720849 12.782144 8.052009 8.784303 39 H 7.120269 9.737898 9.944861 5.875565 7.462906 40 H 4.914760 7.351024 8.118756 3.696897 5.610814 41 H 6.586727 4.512665 2.588674 2.254839 3.700627 42 H 8.827166 4.507285 2.583996 5.982533 6.027949 43 H 7.275901 2.555011 4.507107 5.755971 5.383194 44 H 4.111801 2.295065 6.112471 3.357627 2.080644 45 H 3.526837 3.830495 6.738975 2.718771 2.043214 46 H 4.207029 4.674908 5.559614 2.566788 5.119149 47 H 3.479322 4.404851 6.604565 3.910224 5.938444 48 H 4.615454 3.536405 4.889424 3.290656 5.219339 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436793 6.405678 0.000000 9 N 9.177382 11.272378 7.630928 0.000000 10 C 1.319218 1.359550 5.720168 9.959995 0.000000 11 C 2.202878 1.318052 5.640444 11.334935 2.086254 12 C 2.428616 3.600623 3.343659 10.006044 3.468297 13 C 3.282243 4.354648 2.974701 10.029484 4.250831 14 C 4.603912 5.853077 2.480032 10.054720 5.700596 15 C 5.696973 6.841719 3.169483 10.357632 6.707058 16 C 4.717210 6.410201 1.300509 8.887026 5.976552 17 C 6.056551 8.053305 2.307886 7.753944 7.374232 18 C 5.254220 7.365538 1.381111 6.861772 6.557967 19 C 8.247628 10.397937 6.490366 1.157463 9.113738 20 C 5.635958 7.865940 2.466337 5.387514 6.860016 21 C 6.546154 8.797791 3.730683 4.830939 7.734414 22 C 7.268064 9.521934 4.876205 3.507832 8.350079 23 C 7.186958 9.399028 5.083943 2.596179 8.171385 24 C 6.365297 8.529294 4.251005 3.510838 7.343742 25 C 5.534519 7.720343 2.869714 4.834515 6.643702 26 C 3.992319 4.266899 4.441655 11.393020 4.587097 27 C 4.337168 4.297063 5.230351 11.618133 4.655462 28 C 5.409021 4.840141 6.579269 12.950004 5.483280 29 C 6.104372 5.325984 7.232525 14.005814 6.175516 30 C 5.864750 5.297531 6.688163 13.827649 6.123247 31 C 4.876349 4.788333 5.350243 12.582639 5.378711 32 H 2.098564 2.150842 6.344166 9.674507 1.080385 33 H 3.230979 2.148502 6.123936 12.272553 3.147721 34 H 3.130878 4.877371 2.023050 8.196988 4.237142 35 H 5.105585 6.117025 3.321578 10.946896 6.145489 36 H 6.932637 8.954765 3.349821 7.703169 8.239697 37 H 6.911685 9.119099 4.066200 5.637295 8.128179 38 H 8.099659 10.338018 5.836169 3.483489 9.153882 39 H 6.624352 8.674136 4.894680 3.489134 7.477739 40 H 5.118911 7.192536 2.519462 5.651796 6.197571 41 H 4.123099 4.345941 5.001579 10.847167 4.440253 42 H 7.042420 6.034614 8.308228 15.017947 6.986532 43 H 6.661952 5.989376 7.432214 14.714590 6.902759 44 H 3.259390 3.979994 4.039763 10.911094 4.128401 45 H 2.504560 4.191965 2.723065 9.139556 3.742408 46 H 5.560768 6.838813 2.974319 9.622641 6.552441 47 H 6.609015 7.846262 3.468915 10.533271 7.683288 48 H 6.028170 6.827849 4.174241 11.317514 6.888960 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822709 3.914671 2.549686 1.534522 0.000000 16 C 5.430871 2.956598 2.519849 1.506411 2.483349 17 C 7.213156 4.763347 4.814485 3.913881 4.678563 18 C 6.663062 4.352667 4.273818 3.671172 4.347929 19 C 10.374973 8.932718 8.948880 8.928049 9.261698 20 C 7.379204 5.329533 5.293725 4.938772 5.480253 21 C 8.365600 6.359017 6.528084 6.144454 6.770256 22 C 9.247321 7.439730 7.599390 7.344422 7.884493 23 C 9.247034 7.634363 7.638508 7.541374 7.924523 24 C 8.364024 6.803366 6.618794 6.603733 6.863891 25 C 7.384339 5.606174 5.361119 5.240576 5.553031 26 C 3.205699 2.504700 1.524034 2.531523 3.010240 27 C 3.563769 3.561938 2.535709 3.626289 3.682859 28 C 4.200004 4.691986 3.806510 4.772755 4.695388 29 C 4.524838 5.047553 4.346576 5.123205 5.149152 30 C 4.242793 4.364587 3.842772 4.415540 4.690373 31 C 3.589839 3.090095 2.554056 3.111795 3.649889 32 H 3.129051 4.453272 5.177147 6.603830 7.549712 33 H 1.081621 2.862440 3.524227 4.819365 5.837312 34 H 4.268222 2.617535 1.931584 2.542251 3.114044 35 H 4.899233 2.769256 2.166084 1.093398 2.161027 36 H 8.139374 5.721751 5.872921 4.949940 5.678908 37 H 8.602115 6.501576 6.806664 6.302924 7.046983 38 H 10.085894 8.298505 8.558910 8.276395 8.866796 39 H 8.617389 7.270610 6.970654 7.085679 7.207330 40 H 6.830927 5.126477 4.649484 4.615100 4.773697 41 H 3.850618 3.808928 2.735909 3.877728 3.826514 42 H 5.347981 6.092032 5.429414 6.175789 6.119873 43 H 4.909750 5.041608 4.687472 5.084967 5.407185 44 H 2.750827 1.091679 2.187206 2.820510 4.242216 45 H 3.314892 1.091709 2.179465 2.760030 4.183188 46 H 5.977155 4.191801 2.764445 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787798 4.240592 2.809025 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704324 0.000000 20 C 3.595253 2.535429 1.474384 4.230056 0.000000 21 C 4.715771 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455439 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538582 4.937290 3.764351 2.456649 2.420234 25 C 4.154309 3.756810 2.486502 3.724372 1.399728 26 C 3.861528 6.237678 5.764881 10.338639 6.787224 27 C 4.890995 7.260248 6.598826 10.626958 7.436413 28 C 6.141498 8.544428 7.948744 11.976797 8.818221 29 C 6.575618 8.973494 8.566963 12.993188 9.585389 30 C 5.852708 8.172993 7.947437 12.766182 9.097025 31 C 4.503406 6.807101 6.584411 11.502297 7.754226 32 H 6.765167 7.987433 7.079923 8.921638 7.171864 33 H 5.695450 7.607695 7.195567 11.282126 8.062624 34 H 2.528597 4.285039 3.268252 7.144364 3.860610 35 H 2.120204 4.255056 4.326943 9.806606 5.702770 36 H 3.490095 1.079662 2.208108 6.599671 2.933983 37 H 4.817167 2.738429 2.724065 4.589789 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184630 5.877628 4.636229 2.672975 3.405275 40 H 3.772198 4.022552 2.682772 4.600786 2.148848 41 H 4.930731 7.192731 6.354895 9.899626 7.007732 42 H 7.641418 10.040520 9.645605 14.019805 10.659509 43 H 6.483968 8.708290 8.626727 13.635165 9.850057 44 H 3.354176 5.081570 4.947948 9.821548 6.066591 45 H 2.562942 3.917252 3.497396 8.054312 4.422352 46 H 2.755923 4.794815 4.180349 8.563370 5.076381 47 H 2.696828 4.495034 4.398516 9.429409 5.584037 48 H 3.437351 5.711742 5.402560 10.237593 6.526049 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398543 0.000000 25 C 2.415493 2.790512 2.408482 1.387004 0.000000 26 C 8.043971 9.095297 9.064654 7.974332 6.757386 27 C 8.753693 9.675559 9.449537 8.246393 7.150925 28 C 10.135478 11.061964 10.819592 9.598896 8.523067 29 C 10.860855 11.886310 11.773396 10.611624 9.455951 30 C 10.304104 11.426244 11.474084 10.408321 9.168022 31 C 8.939531 10.082254 10.184383 9.166555 7.897605 32 H 7.961451 8.409778 8.122267 7.342128 6.832929 33 H 9.074342 10.042578 10.102528 9.204804 8.143690 34 H 5.179023 6.061209 5.892622 4.777434 3.602332 35 H 6.795751 8.068042 8.396390 7.547401 6.171041 36 H 2.926239 4.245352 5.259348 5.274093 4.278189 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346645 9.153979 8.794079 7.535894 6.541433 42 H 11.940594 12.956668 12.818187 11.637394 10.501585 43 H 11.006188 12.180320 12.314492 11.298470 10.026335 44 H 7.009800 8.170402 8.493558 7.737294 6.503300 45 H 5.354446 6.448448 6.740239 6.029020 4.845140 46 H 6.433754 7.419255 7.289251 6.132082 4.900440 47 H 6.785137 7.937630 8.078477 7.110185 5.798222 48 H 7.830449 8.931665 8.923190 7.811664 6.529267 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403940 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559463 5.489738 6.288536 7.070894 7.125310 33 H 3.023671 3.474714 3.842820 3.850817 3.438835 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739621 4.020372 4.968551 5.018168 4.061898 36 H 7.288572 8.333962 9.611416 10.006660 9.159557 37 H 8.325748 9.173681 10.536570 11.145124 10.464838 38 H 10.067708 10.692657 12.078854 12.871386 12.364739 39 H 8.215987 8.306816 9.612520 10.720248 10.656613 40 H 5.950235 6.228656 7.581869 8.567251 8.372354 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944689 4.015155 45 H 3.456323 4.470864 5.686730 6.108036 5.410789 46 H 3.350487 3.702997 4.814102 5.530133 5.300845 47 H 4.011208 4.738129 5.668114 6.001974 5.446019 48 H 2.670071 3.182468 3.949124 4.294564 3.925141 31 32 33 34 35 31 C 0.000000 32 H 6.418158 0.000000 33 H 2.992465 4.162024 0.000000 34 H 4.436630 4.862866 4.853626 0.000000 35 H 2.791650 7.124062 4.752216 3.541860 0.000000 36 H 7.798289 8.806823 8.537985 5.323986 5.198299 37 H 9.082761 8.425509 9.243018 5.706017 6.799961 38 H 11.007767 9.174115 10.884070 7.083646 8.937500 39 H 9.486277 7.381230 9.486223 5.055276 8.092463 40 H 7.157350 6.448614 7.553522 2.814659 5.629194 41 H 3.371397 5.128051 4.042761 3.179069 4.515196 42 H 3.388391 7.834763 4.611953 6.934997 6.025921 43 H 2.133654 7.924427 3.976079 6.558098 4.528860 44 H 2.785123 5.162856 2.717452 3.615216 2.595560 45 H 4.093634 4.587894 3.808335 2.507201 3.089903 46 H 4.294040 7.284426 6.152538 2.665268 3.062199 47 H 4.448210 8.523817 6.767988 3.942104 2.518468 48 H 3.120794 7.771683 5.644166 3.757237 2.484908 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482343 0.000000 41 H 8.269457 8.879643 10.194105 7.491462 5.571784 42 H 11.069011 12.228266 13.945841 11.707560 9.593780 43 H 9.642473 11.080592 13.085181 11.601514 9.275505 44 H 5.970100 7.005060 8.972202 8.267442 6.075579 45 H 4.825283 5.458164 7.269055 6.604287 4.537396 46 H 5.807176 6.869205 8.447728 6.360310 4.013000 47 H 5.387648 6.975019 8.873113 7.526522 5.129274 48 H 6.709961 8.108911 9.924268 8.078671 5.685100 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941257 4.488308 0.000000 45 H 4.550864 7.162899 6.057593 1.779487 0.000000 46 H 3.532075 6.495000 6.137250 4.755936 4.368290 47 H 4.903762 6.924683 6.030563 4.929586 4.843698 48 H 3.521091 5.198980 4.637138 4.447558 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368831 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243884293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000050 -0.000022 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 1476. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000004271 -0.000002171 2 9 -0.000001171 -0.000001884 -0.000000572 3 9 0.000002129 0.000004358 0.000001353 4 8 0.000000814 0.000001017 0.000000442 5 7 -0.000003295 0.000001801 0.000001299 6 7 -0.000002505 0.000001633 0.000001618 7 7 -0.000003936 0.000002835 0.000002772 8 7 0.000000549 -0.000001447 -0.000000963 9 7 0.000001052 0.000001738 0.000000047 10 6 -0.000003814 0.000003755 0.000003101 11 6 -0.000004013 0.000001375 0.000002346 12 6 -0.000001884 -0.000001054 0.000000221 13 6 -0.000000481 0.000000820 0.000000055 14 6 0.000001516 -0.000001731 -0.000000904 15 6 0.000002979 -0.000001079 -0.000001226 16 6 0.000000186 -0.000002319 -0.000001205 17 6 -0.000000111 -0.000003935 -0.000001792 18 6 0.000000542 -0.000002233 -0.000001268 19 6 0.000001482 0.000000731 0.000000822 20 6 0.000000729 -0.000001463 -0.000000715 21 6 -0.000000034 -0.000002269 -0.000001383 22 6 0.000000238 -0.000001500 -0.000000954 23 6 0.000000731 0.000000272 -0.000000333 24 6 0.000001403 0.000001094 0.000000007 25 6 0.000001377 0.000000198 -0.000000289 26 6 0.000000244 0.000000551 0.000000117 27 6 0.000001278 0.000002105 0.000000682 28 6 0.000000586 0.000002861 0.000001501 29 6 0.000000951 0.000001878 0.000000376 30 6 -0.000000183 0.000000142 0.000000301 31 6 -0.000000568 -0.000000340 0.000000081 32 1 -0.000004041 0.000004308 0.000003315 33 1 -0.000003452 0.000001447 0.000001646 34 1 0.000000689 0.000000913 0.000000158 35 1 0.000000219 -0.000002476 -0.000001424 36 1 -0.000000219 -0.000004944 -0.000002299 37 1 -0.000000947 -0.000003387 -0.000001396 38 1 -0.000000519 -0.000002066 -0.000000812 39 1 0.000002400 0.000002172 0.000000386 40 1 0.000002052 0.000000812 -0.000000313 41 1 0.000001463 0.000003171 0.000000992 42 1 0.000000657 0.000002306 0.000001003 43 1 -0.000000829 -0.000000592 -0.000000072 44 1 -0.000002727 -0.000001196 -0.000000039 45 1 -0.000002149 -0.000000701 0.000000383 46 1 0.000003413 -0.000000155 -0.000001233 47 1 0.000003451 -0.000002384 -0.000002226 48 1 0.000003230 -0.000000867 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004944 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000115 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 113 DE= 2.41D-11 DEPred=-2.77D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00228 0.00318 0.00388 0.00420 0.00691 Eigenvalues --- 0.01004 0.01085 0.01300 0.01546 0.01658 Eigenvalues --- 0.01798 0.01868 0.01975 0.02100 0.02115 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02206 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02238 Eigenvalues --- 0.02262 0.02268 0.02288 0.02305 0.02483 Eigenvalues --- 0.02498 0.02911 0.02974 0.03627 0.04623 Eigenvalues --- 0.04964 0.05150 0.05363 0.05527 0.05587 Eigenvalues --- 0.05689 0.05989 0.06562 0.07135 0.07285 Eigenvalues --- 0.07662 0.08282 0.08949 0.09575 0.12834 Eigenvalues --- 0.15164 0.15458 0.15857 0.15971 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16006 0.16012 Eigenvalues --- 0.16030 0.16061 0.16158 0.16867 0.17773 Eigenvalues --- 0.18950 0.19822 0.21995 0.22081 0.22176 Eigenvalues --- 0.22746 0.22969 0.23509 0.23799 0.24242 Eigenvalues --- 0.24638 0.24853 0.24895 0.24980 0.25022 Eigenvalues --- 0.25576 0.25808 0.26294 0.27443 0.28391 Eigenvalues --- 0.29051 0.29512 0.30397 0.31646 0.32723 Eigenvalues --- 0.33542 0.33632 0.33926 0.34558 0.34609 Eigenvalues --- 0.34747 0.34902 0.35053 0.35415 0.35490 Eigenvalues --- 0.35528 0.35549 0.35595 0.35658 0.35775 Eigenvalues --- 0.35980 0.35998 0.36422 0.36646 0.37307 Eigenvalues --- 0.39098 0.39736 0.40614 0.42554 0.43063 Eigenvalues --- 0.43603 0.44254 0.45824 0.45959 0.46698 Eigenvalues --- 0.46982 0.47199 0.47646 0.47805 0.48045 Eigenvalues --- 0.48624 0.49416 0.50729 0.51077 0.53208 Eigenvalues --- 0.53598 0.54160 0.54840 0.57424 0.60304 Eigenvalues --- 0.65108 0.69299 1.30289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.63122774D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28449816D-03 Quartic linear search produced a step of -0.70127. Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 -0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 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0.00000 0.00499 D83 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D84 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D85 0.00699 -0.00000 -0.00000 0.00000 -0.00000 0.00699 D86 3.13863 0.00000 0.00000 -0.00000 -0.00000 3.13863 D87 -3.11416 -0.00000 -0.00000 0.00000 0.00000 -3.11416 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 D90 0.00232 0.00000 0.00000 -0.00000 0.00000 0.00232 D91 0.00863 0.00000 0.00000 0.00000 0.00000 0.00863 D92 -3.12941 0.00000 0.00000 0.00000 0.00000 -3.12941 D93 3.13953 -0.00000 -0.00000 0.00000 -0.00000 3.13953 D94 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D95 -0.00562 -0.00000 -0.00000 -0.00000 -0.00000 -0.00562 D96 3.13863 0.00000 0.00000 -0.00000 -0.00000 3.13863 D97 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 D98 -3.13507 0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D100 0.00384 -0.00000 -0.00000 -0.00000 -0.00000 0.00384 D101 -3.10695 0.00000 0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 -0.00000 0.00000 0.00000 3.10447 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.140450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964122 7.929908 6.648868 2 9 0 -2.037566 10.789942 2.893232 3 9 0 2.327132 9.578279 -0.075649 4 8 0 1.106920 8.410590 4.411565 5 7 0 1.141265 11.148665 5.065995 6 7 0 2.166214 10.869298 5.895494 7 7 0 2.746627 12.497977 4.439406 8 7 0 -0.478319 7.356338 6.487915 9 7 0 3.707271 4.247063 12.059655 10 6 0 3.101877 11.703089 5.483593 11 6 0 1.508011 12.114914 4.202013 12 6 0 -0.087007 10.386178 5.128833 13 6 0 -0.047947 9.169273 4.169090 14 6 0 -1.327991 8.296892 4.356259 15 6 0 -1.292881 7.067519 3.438562 16 6 0 -1.457411 7.850994 5.789332 17 6 0 -2.195856 7.247635 8.025637 18 6 0 -0.874419 7.014061 7.765967 19 6 0 2.936632 4.718711 11.336202 20 6 0 0.109127 6.433435 8.698339 21 6 0 -0.140612 6.390739 10.075611 22 6 0 0.781070 5.827120 10.943562 23 6 0 1.976456 5.303330 10.438321 24 6 0 2.241964 5.350220 9.066012 25 6 0 1.311253 5.912890 8.205223 26 6 0 0.046134 9.669477 2.732558 27 6 0 1.161510 9.374757 1.949898 28 6 0 1.245194 9.874597 0.659130 29 6 0 0.256636 10.669365 0.100960 30 6 0 -0.860705 10.970372 0.873279 31 6 0 -0.943753 10.468663 2.161027 32 1 0 4.072731 11.744242 5.955801 33 1 0 0.845880 12.498922 3.437799 34 1 0 1.017194 8.018939 5.297463 35 1 0 -2.197836 8.911694 4.109465 36 1 0 -2.752768 7.038190 8.926554 37 1 0 -1.053531 6.817908 10.477050 38 1 0 0.588000 5.797024 12.009905 39 1 0 3.171676 4.944656 8.683186 40 1 0 1.506367 5.947822 7.139672 41 1 0 1.959979 8.766585 2.354903 42 1 0 0.366799 11.039895 -0.910999 43 1 0 -1.666938 11.587397 0.494319 44 1 0 -0.928734 11.038034 4.887289 45 1 0 -0.183384 10.043580 6.160902 46 1 0 -0.398669 6.477196 3.647646 47 1 0 -2.175088 6.444809 3.602897 48 1 0 -1.273742 7.373825 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670114 4.225452 4.794529 0.000000 5 N 5.451613 3.867112 5.505352 2.815406 0.000000 6 N 5.960531 5.166396 6.111234 3.060946 1.347826 7 N 7.639478 5.310041 5.393175 4.404105 2.188708 8 N 2.556190 5.209860 7.475824 2.817030 4.361954 9 N 9.345986 12.642616 13.326374 9.087907 10.155184 10 C 7.238170 5.827322 6.001685 3.996203 2.079849 11 C 6.595555 4.004944 5.040225 3.731862 1.347073 12 C 4.076955 2.994264 5.793738 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885889 2.438192 3.838432 15 C 3.720595 3.835150 5.635431 2.917125 5.022883 16 C 1.736436 4.166701 7.190568 2.964318 4.260395 17 C 1.717912 6.238155 9.566617 5.032128 5.925697 18 C 2.540383 6.273256 8.849637 4.138600 5.333646 19 C 8.191568 11.527629 12.418422 8.057816 9.158773 20 C 3.985552 7.568799 9.580838 4.825056 6.040913 21 C 4.699343 8.633539 10.922374 6.141461 7.026899 22 C 6.073927 9.868239 11.742424 7.031891 7.936900 23 C 6.757824 10.155967 11.355250 6.836149 7.982942 24 C 6.292910 9.274060 10.072423 5.684898 7.129771 25 C 4.976890 7.950942 9.112624 4.546658 6.107125 26 C 5.236910 2.371300 3.619019 2.351410 2.971908 27 C 6.417846 3.623081 2.345834 2.644315 3.585696 28 C 7.574769 4.074994 1.341006 4.030286 4.588520 29 C 7.794422 3.615893 2.347044 4.940280 5.065952 30 C 6.857566 2.344731 3.605647 4.789937 4.649574 31 C 5.537859 1.354906 4.061305 3.675030 3.639855 32 H 8.034102 6.901141 6.642055 4.721645 3.120891 33 H 6.760397 3.395795 4.802977 4.210798 2.135760 34 H 4.205366 4.773924 5.746113 0.972757 3.140725 35 H 2.828368 2.243373 6.199584 3.356156 4.131414 36 H 2.455134 7.140598 10.644111 6.096376 6.852986 37 H 4.420620 8.617406 11.419632 6.632820 7.269945 38 H 6.775506 10.720846 12.782138 8.052004 8.784306 39 H 7.120267 9.737923 9.944893 5.875598 7.462999 40 H 4.914756 7.351044 8.118788 3.696938 5.610900 41 H 6.586725 4.512665 2.588674 2.254839 3.700624 42 H 8.827154 4.507285 2.583996 5.982534 6.027942 43 H 7.275877 2.555011 4.507107 5.755971 5.383188 44 H 4.111741 2.295065 6.112471 3.357627 2.080642 45 H 3.526787 3.830498 6.738974 2.718772 2.043215 46 H 4.207049 4.674924 5.559643 2.566785 5.119154 47 H 3.479373 4.404852 6.604568 3.910221 5.938444 48 H 4.615485 3.536425 4.889419 3.290634 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436823 6.405709 0.000000 9 N 9.177457 11.272471 7.630926 0.000000 10 C 1.319218 1.359549 5.720201 9.960091 0.000000 11 C 2.202878 1.318052 5.640469 11.335006 2.086254 12 C 2.428617 3.600622 3.343675 10.006077 3.468298 13 C 3.282235 4.354651 2.974711 10.029498 4.250828 14 C 4.603910 5.853079 2.480029 10.054715 5.700596 15 C 5.696961 6.841723 3.169461 10.357593 6.707052 16 C 4.717211 6.410201 1.300509 8.887025 5.976555 17 C 6.056534 8.053277 2.307886 7.753944 7.374214 18 C 5.254233 7.365549 1.381110 6.861773 6.557983 19 C 8.247700 10.398022 6.490366 1.157463 9.113828 20 C 5.635994 7.865976 2.466337 5.387514 6.860058 21 C 6.546167 8.797801 3.730682 4.830940 7.734431 22 C 7.268093 9.521964 4.876203 3.507834 8.350116 23 C 7.187021 9.399100 5.083942 2.596179 8.171463 24 C 6.365386 8.529396 4.251004 3.510837 7.343850 25 C 5.534598 7.720430 2.869713 4.834514 6.643795 26 C 3.992302 4.266896 4.441663 11.393034 4.587084 27 C 4.337143 4.297063 5.230358 11.618146 4.655443 28 C 5.408994 4.840135 6.579275 12.950017 5.483256 29 C 6.104350 5.325973 7.232531 14.005828 6.175493 30 C 5.864734 5.297516 6.688168 13.827664 6.123228 31 C 4.876336 4.788322 5.350248 12.582653 5.378697 32 H 2.098565 2.150842 6.344202 9.674621 1.080385 33 H 3.230979 2.148501 6.123959 12.272617 3.147721 34 H 3.130884 4.877395 2.023060 8.196999 4.237158 35 H 5.105589 6.117025 3.321581 10.946899 6.145492 36 H 6.932611 8.954726 3.349821 7.703170 8.239668 37 H 6.911669 9.119075 4.066199 5.637297 8.128162 38 H 8.099675 10.338030 5.836168 3.483491 9.153902 39 H 6.624466 8.674271 4.894679 3.489132 7.477879 40 H 5.119013 7.192649 2.519460 5.651796 6.197689 41 H 4.123072 4.345947 5.001588 10.847180 4.440235 42 H 7.042397 6.034602 8.308234 15.017962 6.986507 43 H 6.661938 5.989359 7.432218 14.714606 6.902741 44 H 3.259395 3.979989 4.039772 10.911126 4.128402 45 H 2.504568 4.191965 2.723085 9.139589 3.742413 46 H 5.560756 6.838828 2.974284 9.622584 6.552441 47 H 6.609010 7.846265 3.468897 10.533233 7.683287 48 H 6.028148 6.827844 4.174220 11.317469 6.888942 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331500 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822717 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956590 2.519847 1.506411 2.483349 17 C 7.213122 4.763315 4.814474 3.913881 4.678575 18 C 6.663065 4.352662 4.273818 3.671171 4.347919 19 C 10.375038 8.932749 8.948894 8.928045 9.261662 20 C 7.379230 5.329543 5.293731 4.938770 5.480232 21 C 8.365601 6.359011 6.528080 6.144451 6.770242 22 C 9.247340 7.439735 7.599391 7.344419 7.884472 23 C 9.247089 7.634389 7.638520 7.541370 7.924490 24 C 8.364105 6.803409 6.618815 6.603729 6.863850 25 C 7.384409 5.606212 5.361140 5.240573 5.552993 26 C 3.205705 2.504699 1.524033 2.531524 3.010246 27 C 3.563782 3.561936 2.535709 3.626290 3.682865 28 C 4.200013 4.691984 3.806509 4.772756 4.695396 29 C 4.524841 5.047553 4.346576 5.123206 5.149163 30 C 4.242789 4.364588 3.842772 4.415540 4.690385 31 C 3.589835 3.090095 2.554055 3.111795 3.649899 32 H 3.129051 4.453273 5.177142 6.603829 7.549703 33 H 1.081621 2.862439 3.524241 4.819371 5.837331 34 H 4.268246 2.617540 1.931585 2.542246 3.114026 35 H 4.899233 2.769262 2.166084 1.093398 2.161026 36 H 8.139328 5.721713 5.872907 4.949941 5.678925 37 H 8.602085 6.501550 6.806650 6.302921 7.046979 38 H 10.085897 8.298501 8.558906 8.276391 8.866780 39 H 8.617498 7.270667 6.970683 7.085675 7.207281 40 H 6.831022 5.126531 4.649516 4.615095 4.773649 41 H 3.850636 3.808927 2.735909 3.877730 3.826518 42 H 5.347983 6.092032 5.429414 6.175790 6.119884 43 H 4.909742 5.041609 4.687472 5.084967 5.407197 44 H 2.750818 1.091679 2.187204 2.820506 4.242216 45 H 3.314888 1.091709 2.179466 2.760033 4.183187 46 H 5.977175 4.191801 2.764451 2.162653 1.091702 47 H 6.787802 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764881 10.338653 6.787229 27 C 4.890997 7.260245 6.598829 10.626971 7.436420 28 C 6.141499 8.544424 7.948746 11.976810 8.818227 29 C 6.575618 8.973486 8.566964 12.993203 9.585395 30 C 5.852704 8.172981 7.947435 12.766197 9.097029 31 C 4.503402 6.807087 6.584408 11.502311 7.754229 32 H 6.765173 7.987421 7.079944 8.921744 7.171914 33 H 5.695445 7.607656 7.195566 11.282185 8.062644 34 H 2.528598 4.285036 3.268255 7.144376 3.860617 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599671 2.933983 37 H 4.817166 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184629 5.877626 4.636229 2.672974 3.405275 40 H 3.772195 4.022550 2.682770 4.600787 2.148847 41 H 4.930736 7.192732 6.354901 9.899639 7.007740 42 H 7.641418 10.040513 9.645605 14.019819 10.659514 43 H 6.483963 8.708274 8.626723 13.635179 9.850060 44 H 3.354162 5.081530 4.947938 9.821577 6.066597 45 H 2.562937 3.917217 3.497392 8.054344 4.422364 46 H 2.755916 4.794817 4.180327 8.563317 5.076345 47 H 2.696834 4.495063 4.398516 9.429375 5.584022 48 H 3.437352 5.711755 5.402550 10.237552 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043968 9.095297 9.064665 7.974352 6.757405 27 C 8.753690 9.675560 9.449548 8.246415 7.150946 28 C 10.135474 11.061964 10.819603 9.598917 8.523087 29 C 10.860852 11.886311 11.773408 10.611644 9.455969 30 C 10.304100 11.426245 11.474095 10.408340 9.168038 31 C 8.939527 10.082255 10.184394 9.166574 7.897621 32 H 7.961476 8.409824 8.122358 7.342251 6.833032 33 H 9.074338 10.042591 10.102577 9.204878 8.143753 34 H 5.179020 6.061210 5.892634 4.777456 3.602357 35 H 6.795755 8.068046 8.396393 7.547403 6.171042 36 H 2.926241 4.245353 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153980 8.794091 7.535917 6.541457 42 H 11.940591 12.956669 12.818199 11.637414 10.501603 43 H 11.006184 12.180321 12.314503 11.298487 10.026350 44 H 7.009791 8.170404 8.493581 7.737331 6.503332 45 H 5.354440 6.448453 6.740266 6.029064 4.845182 46 H 6.433724 7.419217 7.289200 6.132023 4.900386 47 H 6.785134 7.937618 8.078448 7.110141 5.798182 48 H 7.830433 8.931641 8.923153 7.811618 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559445 5.489711 6.288502 7.070863 7.125285 33 H 3.023693 3.474749 3.842855 3.850842 3.438846 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968545 5.018162 4.061892 36 H 7.288560 8.333957 9.611410 10.006651 9.159541 37 H 8.325735 9.173669 10.536558 11.145112 10.464825 38 H 10.067704 10.692652 12.078849 12.871382 12.364736 39 H 8.216015 8.306847 9.612550 10.720277 10.656640 40 H 5.950264 6.228688 7.581899 8.567278 8.372378 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894576 4.944690 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350506 3.703021 4.814130 5.530162 5.300870 47 H 4.011210 4.738131 5.668116 6.001977 5.446020 48 H 2.670072 3.182462 3.949122 4.294572 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418141 0.000000 33 H 2.992472 4.162024 0.000000 34 H 4.436631 4.862880 4.853653 0.000000 35 H 2.791645 7.124065 4.752214 3.541859 0.000000 36 H 7.798271 8.806801 8.537933 5.323982 5.198299 37 H 9.082748 8.425499 9.242983 5.706006 6.799965 38 H 11.007764 9.174145 10.884068 7.083642 8.937505 39 H 9.486304 7.381388 9.486324 5.055307 8.092464 40 H 7.157373 6.448741 7.553610 2.814702 5.629193 41 H 3.371398 5.128024 4.042800 3.179069 4.515193 42 H 3.388392 7.834729 4.611976 6.934998 6.025915 43 H 2.133653 7.924404 3.976079 6.558098 4.528854 44 H 2.785124 5.162858 2.717438 3.615220 2.595563 45 H 4.093636 4.587901 3.808330 2.507207 3.089916 46 H 4.294061 7.284420 6.152571 2.665246 3.062199 47 H 4.448211 8.523814 6.767998 3.942094 2.518463 48 H 3.120808 7.771659 5.644186 3.757209 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879632 10.194100 7.491495 5.571821 42 H 11.069001 12.228253 13.945837 11.707589 9.593806 43 H 9.642453 11.080579 13.085177 11.601540 9.275526 44 H 5.970052 7.005032 8.972197 8.267493 6.075623 45 H 4.825240 5.458137 7.269051 6.604345 4.537453 46 H 5.807183 6.869185 8.447693 6.360244 4.012934 47 H 5.387684 6.975033 8.873109 7.526466 5.129219 48 H 6.709980 8.108906 9.924249 8.078615 5.685049 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941258 4.488310 0.000000 45 H 4.550863 7.162899 6.057596 1.779488 0.000000 46 H 3.532097 6.495029 6.137274 4.755936 4.368284 47 H 4.903766 6.924685 6.030563 4.929582 4.843701 48 H 3.521076 5.198989 4.637158 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241182953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000018 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000031 0.000017 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2346 1316. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 -0.000004383 -0.000002136 2 9 -0.000001210 -0.000001895 -0.000000556 3 9 0.000001892 0.000004382 0.000001558 4 8 0.000000728 0.000001289 0.000000473 5 7 -0.000002987 0.000001199 0.000001451 6 7 -0.000003029 0.000002083 0.000002022 7 7 -0.000004178 0.000003101 0.000002733 8 7 0.000000741 -0.000001303 -0.000000952 9 7 0.000001206 0.000001665 0.000000294 10 6 -0.000003817 0.000003325 0.000002785 11 6 -0.000003423 0.000001765 0.000001950 12 6 -0.000001925 -0.000000430 0.000000377 13 6 -0.000000049 0.000000110 0.000000019 14 6 0.000001022 -0.000001613 -0.000001001 15 6 0.000002879 -0.000001199 -0.000001432 16 6 0.000000511 -0.000002287 -0.000001252 17 6 0.000000004 -0.000003916 -0.000001880 18 6 0.000000491 -0.000002275 -0.000001263 19 6 0.000001291 0.000000857 0.000000442 20 6 0.000000614 -0.000001419 -0.000000880 21 6 -0.000000106 -0.000002286 -0.000001093 22 6 -0.000000105 -0.000001391 -0.000000777 23 6 0.000000929 0.000000167 -0.000000298 24 6 0.000001601 0.000001051 -0.000000126 25 6 0.000001506 0.000000211 -0.000000352 26 6 0.000000235 0.000000596 0.000000209 27 6 0.000001045 0.000002199 0.000000782 28 6 0.000001195 0.000002787 0.000000996 29 6 0.000000611 0.000001862 0.000000687 30 6 -0.000000239 0.000000210 0.000000220 31 6 -0.000000457 -0.000000338 -0.000000045 32 1 -0.000004102 0.000004281 0.000003335 33 1 -0.000003516 0.000001334 0.000001685 34 1 0.000000699 0.000000886 0.000000187 35 1 0.000000316 -0.000002483 -0.000001343 36 1 -0.000000255 -0.000004922 -0.000002318 37 1 -0.000000908 -0.000003473 -0.000001401 38 1 -0.000000558 -0.000002093 -0.000000798 39 1 0.000002430 0.000002213 0.000000361 40 1 0.000002095 0.000000807 -0.000000255 41 1 0.000001503 0.000003074 0.000001039 42 1 0.000000703 0.000002321 0.000000936 43 1 -0.000000775 -0.000000591 -0.000000055 44 1 -0.000002701 -0.000001271 0.000000162 45 1 -0.000002176 -0.000000878 0.000000265 46 1 0.000003463 -0.000000189 -0.000001184 47 1 0.000003543 -0.000002325 -0.000002196 48 1 0.000003157 -0.000000815 -0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000073 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 114 DE= -1.18D-11 DEPred=-4.14D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00112 0.00292 0.00383 0.00429 0.00693 Eigenvalues --- 0.01034 0.01103 0.01301 0.01553 0.01654 Eigenvalues --- 0.01798 0.01871 0.01978 0.02101 0.02115 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02208 Eigenvalues --- 0.02209 0.02222 0.02230 0.02234 0.02237 Eigenvalues --- 0.02261 0.02268 0.02286 0.02310 0.02480 Eigenvalues --- 0.02503 0.02928 0.02976 0.03632 0.04597 Eigenvalues --- 0.04955 0.05110 0.05389 0.05576 0.05682 Eigenvalues --- 0.05687 0.05992 0.06563 0.07162 0.07599 Eigenvalues --- 0.07796 0.08333 0.08986 0.09645 0.12975 Eigenvalues --- 0.15416 0.15543 0.15868 0.15977 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16014 Eigenvalues --- 0.16030 0.16063 0.16182 0.16877 0.18070 Eigenvalues --- 0.18918 0.20119 0.21984 0.22162 0.22252 Eigenvalues --- 0.22825 0.22981 0.23509 0.23796 0.24322 Eigenvalues --- 0.24641 0.24867 0.24908 0.24986 0.25023 Eigenvalues --- 0.25556 0.25853 0.26561 0.27781 0.28482 Eigenvalues --- 0.29129 0.29530 0.30356 0.31736 0.32864 Eigenvalues --- 0.33574 0.33832 0.34325 0.34576 0.34656 Eigenvalues --- 0.34769 0.34954 0.35108 0.35427 0.35492 Eigenvalues --- 0.35539 0.35550 0.35599 0.35691 0.35795 Eigenvalues --- 0.35988 0.36061 0.36635 0.36976 0.37614 Eigenvalues --- 0.39059 0.39698 0.40765 0.42558 0.43104 Eigenvalues --- 0.43781 0.44250 0.45826 0.46018 0.46721 Eigenvalues --- 0.47009 0.47304 0.47658 0.47810 0.48058 Eigenvalues --- 0.48690 0.49727 0.51020 0.51169 0.53567 Eigenvalues --- 0.53741 0.54274 0.54910 0.57414 0.60377 Eigenvalues --- 0.65194 0.70163 1.30498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-9.94003078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53339 0.46661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 -0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 -0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 -0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 -0.00000 0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 -0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 0.00000 -0.00000 0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 -0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 0.00000 1.89767 A38 1.89484 -0.00000 -0.00000 0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 -0.00000 0.00000 -0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 0.00000 2.16388 A42 1.92621 -0.00000 0.00000 -0.00000 0.00000 1.92621 A43 2.11193 0.00000 -0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 -0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 0.00000 2.09046 A50 2.08094 0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 -0.00000 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0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.924585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964128 7.929898 6.648867 2 9 0 -2.037568 10.789946 2.893230 3 9 0 2.327127 9.578269 -0.075650 4 8 0 1.106917 8.410594 4.411568 5 7 0 1.141269 11.148664 5.065998 6 7 0 2.166205 10.869303 5.895514 7 7 0 2.746649 12.497953 4.439406 8 7 0 -0.478320 7.356346 6.487918 9 7 0 3.707281 4.247073 12.059650 10 6 0 3.101879 11.703080 5.483611 11 6 0 1.508034 12.114895 4.202003 12 6 0 -0.087008 10.386184 5.128831 13 6 0 -0.047950 9.169277 4.169090 14 6 0 -1.327996 8.296899 4.356261 15 6 0 -1.292891 7.067528 3.438562 16 6 0 -1.457413 7.850997 5.789334 17 6 0 -2.195860 7.247624 8.025635 18 6 0 -0.874421 7.014061 7.765967 19 6 0 2.936639 4.718720 11.336199 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140619 6.390722 10.075608 22 6 0 0.781065 5.827105 10.943559 23 6 0 1.976461 5.303337 10.438319 24 6 0 2.241977 5.350245 9.066013 25 6 0 1.311263 5.912913 8.205224 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161506 9.374753 1.949898 28 6 0 1.245190 9.874591 0.659128 29 6 0 0.256634 10.669359 0.100958 30 6 0 -0.860707 10.970369 0.873277 31 6 0 -0.943755 10.468663 2.161025 32 1 0 4.072728 11.744234 5.955830 33 1 0 0.845915 12.498896 3.437775 34 1 0 1.017189 8.018944 5.297466 35 1 0 -2.197839 8.911704 4.109471 36 1 0 -2.752773 7.038172 8.926549 37 1 0 -1.053546 6.817874 10.477047 38 1 0 0.587988 5.796995 12.009900 39 1 0 3.171696 4.944698 8.683187 40 1 0 1.506383 5.947859 7.139674 41 1 0 1.959975 8.766581 2.354904 42 1 0 0.366797 11.039887 -0.911002 43 1 0 -1.666938 11.587395 0.494315 44 1 0 -0.928732 11.038044 4.887284 45 1 0 -0.183389 10.043588 6.160900 46 1 0 -0.398677 6.477204 3.647639 47 1 0 -2.175097 6.444816 3.602902 48 1 0 -1.273760 7.373835 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810738 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670115 4.225452 4.794529 0.000000 5 N 5.451624 3.867118 5.505356 2.815401 0.000000 6 N 5.960533 5.166402 6.111258 3.060953 1.347826 7 N 7.639490 5.310054 5.393171 4.404088 2.188708 8 N 2.556190 5.209860 7.475821 2.817027 4.361949 9 N 9.345987 12.642616 13.326365 9.087902 10.155174 10 C 7.238174 5.827332 6.001704 3.996200 2.079849 11 C 6.595572 4.004955 5.040209 3.731844 1.347073 12 C 4.076968 2.994264 5.793738 2.417205 1.447061 13 C 4.023611 2.865827 4.881198 1.402895 2.477228 14 C 2.840362 2.976447 5.885888 2.438193 3.838431 15 C 3.720588 3.835143 5.635427 2.917130 5.022883 16 C 1.736436 4.166703 7.190567 2.964317 4.260395 17 C 1.717912 6.238163 9.566616 5.032128 5.925706 18 C 2.540383 6.273259 8.849635 4.138598 5.333646 19 C 8.191569 11.527630 12.418415 8.057812 9.158764 20 C 3.985553 7.568801 9.580833 4.825053 6.040909 21 C 4.699342 8.633547 10.922375 6.141464 7.026909 22 C 6.073926 9.868246 11.742424 7.031892 7.936905 23 C 6.757824 10.155967 11.355244 6.836145 7.982934 24 C 6.292911 9.274054 10.072410 5.684888 7.129750 25 C 4.976891 7.950937 9.112611 4.546646 6.107104 26 C 5.236914 2.371300 3.619019 2.351410 2.971913 27 C 6.417848 3.623081 2.345834 2.644315 3.585700 28 C 7.574771 4.074994 1.341005 4.030287 4.588525 29 C 7.794426 3.615893 2.347044 4.940280 5.065958 30 C 6.857572 2.344731 3.605647 4.789937 4.649581 31 C 5.537866 1.354906 4.061305 3.675030 3.639862 32 H 8.034102 6.901152 6.642084 4.721645 3.120891 33 H 6.760420 3.395808 4.802938 4.210773 2.135760 34 H 4.205365 4.773923 5.746113 0.972757 3.140720 35 H 2.828369 2.243373 6.199586 3.356156 4.131413 36 H 2.455134 7.140607 10.644110 6.096376 6.852997 37 H 4.420620 8.617420 11.419639 6.632827 7.269966 38 H 6.775505 10.720856 12.782142 8.052008 8.784319 39 H 7.120268 9.737913 9.944873 5.875583 7.462968 40 H 4.914757 7.351033 8.118769 3.696918 5.610866 41 H 6.586725 4.512665 2.588674 2.254840 3.700626 42 H 8.827158 4.507285 2.583996 5.982534 6.027949 43 H 7.275884 2.555011 4.507107 5.755971 5.383195 44 H 4.111761 2.295065 6.112469 3.357627 2.080643 45 H 3.526798 3.830496 6.738975 2.718772 2.043214 46 H 4.207045 4.674915 5.559631 2.566788 5.119152 47 H 3.479359 4.404850 6.604567 3.910223 5.938444 48 H 4.615476 3.536415 4.889421 3.290644 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436814 6.405696 0.000000 9 N 9.177441 11.272442 7.630926 0.000000 10 C 1.319218 1.359549 5.720188 9.960063 0.000000 11 C 2.202878 1.318052 5.640460 11.334987 2.086254 12 C 2.428616 3.600623 3.343675 10.006077 3.468297 13 C 3.282242 4.354645 2.974709 10.029496 4.250829 14 C 4.603911 5.853076 2.480030 10.054715 5.700595 15 C 5.696969 6.841717 3.169465 10.357598 6.707054 16 C 4.717208 6.410198 1.300509 8.887025 5.976551 17 C 6.056532 8.053284 2.307886 7.753945 7.374213 18 C 5.254226 7.365543 1.381110 6.861773 6.557973 19 C 8.247684 10.397995 6.490366 1.157463 9.113802 20 C 5.635982 7.865963 2.466337 5.387514 6.860042 21 C 6.546167 8.797804 3.730683 4.830941 7.734428 22 C 7.268090 9.521960 4.876204 3.507835 8.350108 23 C 7.187006 9.399077 5.083942 2.596179 8.171439 24 C 6.365359 8.529355 4.251003 3.510836 7.343810 25 C 5.534571 7.720392 2.869712 4.834514 6.643758 26 C 3.992317 4.266897 4.441661 11.393030 4.587095 27 C 4.337164 4.297058 5.230355 11.618140 4.655458 28 C 5.409017 4.840135 6.579272 12.950010 5.483275 29 C 6.104370 5.325980 7.232529 14.005822 6.175513 30 C 5.864749 5.297528 6.688167 13.827660 6.123246 31 C 4.876349 4.788332 5.350247 12.582651 5.378710 32 H 2.098565 2.150842 6.344187 9.674585 1.080385 33 H 3.230979 2.148501 6.123952 12.272601 3.147721 34 H 3.130886 4.877378 2.023056 8.196996 4.237151 35 H 5.105588 6.117025 3.321580 10.946898 6.145491 36 H 6.932610 8.954736 3.349821 7.703172 8.239669 37 H 6.911680 9.119094 4.066201 5.637298 8.128174 38 H 8.099678 10.338037 5.836169 3.483493 9.153903 39 H 6.624430 8.674214 4.894678 3.489131 7.477827 40 H 5.118975 7.192596 2.519458 5.651795 6.197639 41 H 4.123093 4.345934 5.001584 10.847172 4.440246 42 H 7.042417 6.034610 8.308231 15.017955 6.986528 43 H 6.661952 5.989375 7.432218 14.714603 6.902759 44 H 3.259392 3.979994 4.039777 10.911129 4.128402 45 H 2.504561 4.191965 2.723086 9.139592 3.742408 46 H 5.560764 6.838815 2.974293 9.622594 6.552440 47 H 6.609014 7.846260 3.468898 10.533235 7.683286 48 H 6.028162 6.827842 4.174225 11.317477 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758566 2.549907 1.560318 0.000000 15 C 5.822709 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956594 2.519848 1.506411 2.483348 17 C 7.213135 4.763327 4.814478 3.913881 4.678571 18 C 6.663065 4.352669 4.273819 3.671171 4.347920 19 C 10.375022 8.932750 8.948893 8.928046 9.261668 20 C 7.379223 5.329547 5.293731 4.938770 5.480235 21 C 8.365611 6.359025 6.528086 6.144453 6.770242 22 C 9.247343 7.439746 7.599395 7.344420 7.884473 23 C 9.247074 7.634390 7.638518 7.541371 7.924495 24 C 8.364075 6.803400 6.618808 6.603728 6.863858 25 C 7.384380 5.606203 5.361132 5.240571 5.553001 26 C 3.205698 2.504700 1.524033 2.531523 3.010242 27 C 3.563768 3.561937 2.535709 3.626289 3.682862 28 C 4.200002 4.691985 3.806509 4.772755 4.695392 29 C 4.524837 5.047553 4.346576 5.123205 5.149157 30 C 4.242793 4.364588 3.842772 4.415539 4.690378 31 C 3.589839 3.090095 2.554055 3.111794 3.649893 32 H 3.129051 4.453272 5.177145 6.603829 7.549708 33 H 1.081621 2.862441 3.524228 4.819366 5.837316 34 H 4.268230 2.617540 1.931585 2.542246 3.114030 35 H 4.899233 2.769259 2.166084 1.093398 2.161027 36 H 8.139345 5.721727 5.872912 4.949941 5.678919 37 H 8.602110 6.501573 6.806661 6.302924 7.046977 38 H 10.085910 8.298517 8.558913 8.276393 8.866780 39 H 8.617454 7.270652 6.970671 7.085673 7.207290 40 H 6.830977 5.126511 4.649501 4.615093 4.773660 41 H 3.850615 3.808927 2.735909 3.877729 3.826517 42 H 5.347980 6.092032 5.429414 6.175789 6.119878 43 H 4.909751 5.041609 4.687472 5.084966 5.407190 44 H 2.750826 1.091679 2.187205 2.820509 4.242217 45 H 3.314891 1.091709 2.179466 2.760031 4.183187 46 H 5.977159 4.191801 2.764449 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787796 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399727 26 C 3.861527 6.237672 5.764882 10.338650 6.787228 27 C 4.890996 7.260245 6.598828 10.626966 7.436417 28 C 6.141498 8.544425 7.948744 11.976805 8.818224 29 C 6.575618 8.973489 8.566964 12.993198 9.585393 30 C 5.852705 8.172986 7.947437 12.766194 9.097029 31 C 4.503403 6.807092 6.584410 11.502310 7.754230 32 H 6.765167 7.987414 7.079930 8.921710 7.171893 33 H 5.695447 7.607674 7.195570 11.282171 8.062641 34 H 2.528596 4.285034 3.268252 7.144373 3.860614 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682770 4.600787 2.148847 41 H 4.930734 7.192731 6.354898 9.899632 7.007736 42 H 7.641418 10.040515 9.645605 14.019814 10.659512 43 H 6.483964 8.708280 8.626726 13.635178 9.850061 44 H 3.354171 5.081549 4.947949 9.821581 6.066605 45 H 2.562939 3.917230 3.497399 8.054347 4.422369 46 H 2.755919 4.794816 4.180332 8.563327 5.076352 47 H 2.696831 4.495052 4.398512 9.429377 5.584021 48 H 3.437351 5.711750 5.402551 10.237560 6.526031 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064663 7.974343 6.757396 27 C 8.753693 9.675561 9.449544 8.246403 7.150935 28 C 10.135477 11.061965 10.819598 9.598906 8.523075 29 C 10.860856 11.886314 11.773404 10.611634 9.455959 30 C 10.304106 11.426249 11.474093 10.408331 9.168030 31 C 8.939533 10.082260 10.184393 9.166567 7.897614 32 H 7.961467 8.409810 8.122327 7.342205 6.832991 33 H 9.074353 10.042599 10.102566 9.204850 8.143727 34 H 5.179022 6.061211 5.892630 4.777447 3.602346 35 H 6.795756 8.068047 8.396393 7.547401 6.171040 36 H 2.926239 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794085 7.535904 6.541444 42 H 11.940595 12.956671 12.818195 11.637403 10.501593 43 H 11.006191 12.180327 12.314502 11.298480 10.026342 44 H 7.009809 8.170419 8.493586 7.737326 6.503327 45 H 5.354456 6.448467 6.740270 6.029058 4.845175 46 H 6.433729 7.419223 7.289210 6.132036 4.900398 47 H 6.785127 7.937613 8.078449 7.110148 5.798189 48 H 7.830434 8.931645 8.923160 7.811627 6.529234 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559460 5.489731 6.288529 7.070889 7.125307 33 H 3.023673 3.474715 3.842821 3.850819 3.438837 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061894 36 H 7.288564 8.333958 9.611412 10.006654 9.159547 37 H 8.325746 9.173678 10.536567 11.145122 10.464837 38 H 10.067711 10.692657 12.078854 12.871388 12.364744 39 H 8.216002 8.306831 9.612533 10.720261 10.656627 40 H 5.950248 6.228669 7.581881 8.567262 8.372363 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350497 3.703010 4.814118 5.530149 5.300857 47 H 4.011208 4.738130 5.668114 6.001975 5.446018 48 H 2.670070 3.182464 3.949122 4.294567 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418157 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862875 4.853634 0.000000 35 H 2.791646 7.124064 4.752217 3.541858 0.000000 36 H 7.798278 8.806796 8.537957 5.323981 5.198300 37 H 9.082760 8.425504 9.243015 5.706012 6.799967 38 H 11.007772 9.174139 10.884086 7.083645 8.937506 39 H 9.486292 7.381329 9.486281 5.055294 8.092461 40 H 7.157360 6.448688 7.553567 2.814682 5.629189 41 H 3.371398 5.128042 4.042761 3.179069 4.515195 42 H 3.388392 7.834757 4.611954 6.934998 6.025917 43 H 2.133653 7.924425 3.976081 6.558098 4.528855 44 H 2.785122 5.162857 2.717451 3.615221 2.595563 45 H 4.093635 4.587895 3.808335 2.507208 3.089909 46 H 4.294051 7.284423 6.152546 2.665252 3.062199 47 H 4.448208 8.523815 6.767989 3.942095 2.518465 48 H 3.120800 7.771672 5.644169 3.757218 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879639 10.194103 7.491477 5.571801 42 H 11.069005 12.228264 13.945843 11.707573 9.593789 43 H 9.642460 11.080592 13.085187 11.601527 9.275513 44 H 5.970073 7.005060 8.972217 8.267481 6.075609 45 H 4.825254 5.458162 7.269069 6.604332 4.537436 46 H 5.807181 6.869187 8.447698 6.360259 4.012951 47 H 5.387671 6.975021 8.873101 7.526477 5.129232 48 H 6.709974 8.108906 9.924251 8.078627 5.685061 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941256 4.488308 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532088 6.495016 6.137262 4.755937 4.368287 47 H 4.903765 6.924683 6.030560 4.929585 4.843699 48 H 3.521083 5.198984 4.637147 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242093042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000004383 -0.000002135 2 9 -0.000001219 -0.000001889 -0.000000585 3 9 0.000001975 0.000004368 0.000001514 4 8 0.000000746 0.000001207 0.000000414 5 7 -0.000003009 0.000001074 0.000001373 6 7 -0.000002883 0.000001856 0.000001694 7 7 -0.000004114 0.000003172 0.000002951 8 7 0.000000842 -0.000001450 -0.000000968 9 7 0.000001221 0.000001641 0.000000433 10 6 -0.000003685 0.000003430 0.000002784 11 6 -0.000003674 0.000001894 0.000002087 12 6 -0.000001961 -0.000000420 0.000000402 13 6 -0.000000106 0.000000064 0.000000102 14 6 0.000000978 -0.000001580 -0.000001022 15 6 0.000002854 -0.000001167 -0.000001421 16 6 0.000000452 -0.000002170 -0.000001278 17 6 -0.000000061 -0.000003830 -0.000001868 18 6 0.000000428 -0.000002272 -0.000001273 19 6 0.000001018 0.000001040 -0.000000039 20 6 0.000000581 -0.000001428 -0.000000833 21 6 -0.000000137 -0.000002208 -0.000000967 22 6 0.000000146 -0.000001460 -0.000000763 23 6 0.000000986 0.000000122 -0.000000105 24 6 0.000001618 0.000000937 0.000000056 25 6 0.000001647 0.000000078 -0.000000402 26 6 0.000000233 0.000000676 0.000000193 27 6 0.000001066 0.000002216 0.000000790 28 6 0.000001141 0.000002809 0.000001049 29 6 0.000000554 0.000001861 0.000000689 30 6 -0.000000225 0.000000212 0.000000221 31 6 -0.000000403 -0.000000319 -0.000000076 32 1 -0.000004109 0.000004246 0.000003314 33 1 -0.000003559 0.000001374 0.000001718 34 1 0.000000687 0.000000912 0.000000166 35 1 0.000000327 -0.000002553 -0.000001340 36 1 -0.000000221 -0.000004900 -0.000002309 37 1 -0.000000868 -0.000003411 -0.000001416 38 1 -0.000000555 -0.000002018 -0.000000845 39 1 0.000002355 0.000002188 0.000000344 40 1 0.000002064 0.000000771 -0.000000270 41 1 0.000001502 0.000003055 0.000001037 42 1 0.000000706 0.000002328 0.000000933 43 1 -0.000000773 -0.000000591 -0.000000049 44 1 -0.000002668 -0.000001305 0.000000138 45 1 -0.000002255 -0.000000836 0.000000302 46 1 0.000003507 -0.000000226 -0.000001159 47 1 0.000003568 -0.000002291 -0.000002214 48 1 0.000003166 -0.000000824 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004900 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000082 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 115 DE= -1.50D-11 DEPred=-2.92D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00267 0.00350 0.00424 0.00582 0.00703 Eigenvalues --- 0.01010 0.01073 0.01300 0.01577 0.01668 Eigenvalues --- 0.01806 0.01871 0.01979 0.02101 0.02115 Eigenvalues --- 0.02154 0.02163 0.02192 0.02200 0.02205 Eigenvalues --- 0.02210 0.02223 0.02230 0.02233 0.02238 Eigenvalues --- 0.02263 0.02269 0.02290 0.02307 0.02484 Eigenvalues --- 0.02518 0.02951 0.03033 0.03622 0.04620 Eigenvalues --- 0.04960 0.05212 0.05361 0.05490 0.05610 Eigenvalues --- 0.05692 0.05998 0.06444 0.06576 0.07202 Eigenvalues --- 0.07640 0.08264 0.08893 0.09596 0.12955 Eigenvalues --- 0.14907 0.15533 0.15845 0.15977 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16013 Eigenvalues --- 0.16028 0.16061 0.16162 0.16882 0.17690 Eigenvalues --- 0.18994 0.20087 0.22004 0.22099 0.22199 Eigenvalues --- 0.22749 0.22957 0.23517 0.23818 0.24170 Eigenvalues --- 0.24631 0.24852 0.24907 0.24985 0.25026 Eigenvalues --- 0.25611 0.25813 0.26174 0.27729 0.28449 Eigenvalues --- 0.29136 0.29489 0.30460 0.31732 0.32387 Eigenvalues --- 0.33144 0.33550 0.33834 0.34549 0.34606 Eigenvalues --- 0.34766 0.34895 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35590 0.35644 0.35778 Eigenvalues --- 0.35968 0.36064 0.36332 0.36590 0.36945 Eigenvalues --- 0.39070 0.39681 0.40750 0.42557 0.43071 Eigenvalues --- 0.43638 0.44178 0.45825 0.45955 0.46685 Eigenvalues --- 0.46976 0.47139 0.47618 0.47817 0.48025 Eigenvalues --- 0.48320 0.48986 0.50954 0.51141 0.53070 Eigenvalues --- 0.53618 0.54268 0.54920 0.57325 0.60150 Eigenvalues --- 0.65138 0.68414 1.30360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.38513619D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66502484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 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D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.590974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929932 6.648876 2 9 0 -2.037570 10.789932 2.893226 3 9 0 2.327142 9.578287 -0.075643 4 8 0 1.106924 8.410594 4.411568 5 7 0 1.141257 11.148671 5.065994 6 7 0 2.166210 10.869306 5.895488 7 7 0 2.746609 12.497995 4.439406 8 7 0 -0.478319 7.356332 6.487914 9 7 0 3.707264 4.247036 12.059646 10 6 0 3.101867 11.703105 5.483588 11 6 0 1.507995 12.114927 4.202015 12 6 0 -0.087011 10.386179 5.128832 13 6 0 -0.047946 9.169273 4.169090 14 6 0 -1.327987 8.296888 4.356258 15 6 0 -1.292869 7.067512 3.438566 16 6 0 -1.457408 7.850995 5.789332 17 6 0 -2.195850 7.247659 8.025645 18 6 0 -0.874417 7.014068 7.765970 19 6 0 2.936626 4.718691 11.336197 20 6 0 0.109128 6.433435 8.698340 21 6 0 -0.140604 6.390751 10.075613 22 6 0 0.781076 5.827126 10.943563 23 6 0 1.976452 5.303317 10.438317 24 6 0 2.241952 5.350194 9.066007 25 6 0 1.311244 5.912871 8.205220 26 6 0 0.046136 9.669476 2.732558 27 6 0 1.161516 9.374761 1.949902 28 6 0 1.245200 9.874600 0.659133 29 6 0 0.256640 10.669363 0.100960 30 6 0 -0.860705 10.970364 0.873276 31 6 0 -0.943754 10.468656 2.161024 32 1 0 4.072723 11.744261 5.955792 33 1 0 0.845859 12.498936 3.437805 34 1 0 1.017196 8.018941 5.297465 35 1 0 -2.197834 8.911685 4.109459 36 1 0 -2.752760 7.038224 8.926566 37 1 0 -1.053514 6.817936 10.477056 38 1 0 0.588012 5.797040 12.009907 39 1 0 3.171657 4.944615 8.683177 40 1 0 1.506351 5.947793 7.139667 41 1 0 1.959987 8.766593 2.354909 42 1 0 0.366804 11.039892 -0.911000 43 1 0 -1.666940 11.587385 0.494313 44 1 0 -0.928741 11.038030 4.887286 45 1 0 -0.183387 10.043582 6.160902 46 1 0 -0.398657 6.477191 3.647656 47 1 0 -2.175076 6.444800 3.602898 48 1 0 -1.273725 7.373814 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810716 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670111 4.225453 4.794528 0.000000 5 N 5.451594 3.867112 5.505348 2.815408 0.000000 6 N 5.960515 5.166396 6.111222 3.060943 1.347826 7 N 7.639458 5.310040 5.393173 4.404111 2.188708 8 N 2.556190 5.209861 7.475826 2.817033 4.361963 9 N 9.345986 12.642621 13.326373 9.087909 10.155202 10 C 7.238153 5.827321 6.001674 3.996205 2.079849 11 C 6.595534 4.004943 5.040228 3.731870 1.347073 12 C 4.076936 2.994266 5.793736 2.417205 1.447061 13 C 4.023598 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885890 2.438192 3.838432 15 C 3.720607 3.835151 5.635435 2.917123 5.022883 16 C 1.736436 4.166698 7.190570 2.964318 4.260393 17 C 1.717912 6.238147 9.566617 5.032125 5.925683 18 C 2.540383 6.273254 8.849638 4.138600 5.333644 19 C 8.191568 11.527634 12.418423 8.057819 9.158790 20 C 3.985552 7.568800 9.580838 4.825057 6.040918 21 C 4.699343 8.633537 10.922370 6.141457 7.026895 22 C 6.073927 9.868239 11.742420 7.031888 7.936901 23 C 6.757823 10.155970 11.355251 6.836151 7.982956 24 C 6.292909 9.274066 10.072427 5.684905 7.129795 25 C 4.976890 7.950947 9.112629 4.546665 6.107147 26 C 5.236904 2.371300 3.619019 2.351410 2.971907 27 C 6.417843 3.623081 2.345834 2.644315 3.585694 28 C 7.574766 4.074994 1.341006 4.030286 4.588517 29 C 7.794417 3.615893 2.347044 4.940280 5.065950 30 C 6.857559 2.344731 3.605647 4.789937 4.649573 31 C 5.537851 1.354906 4.061305 3.675030 3.639855 32 H 8.034087 6.901140 6.642041 4.721645 3.120891 33 H 6.760375 3.395795 4.802989 4.210808 2.135760 34 H 4.205362 4.773924 5.746112 0.972757 3.140730 35 H 2.828367 2.243372 6.199584 3.356156 4.131415 36 H 2.455135 7.140588 10.644110 6.096373 6.852967 37 H 4.420621 8.617401 11.419625 6.632812 7.269930 38 H 6.775506 10.720845 12.782132 8.051999 8.784302 39 H 7.120266 9.737932 9.944901 5.875609 7.463033 40 H 4.914755 7.351050 8.118798 3.696952 5.610931 41 H 6.586724 4.512665 2.588674 2.254839 3.700621 42 H 8.827150 4.507285 2.583996 5.982534 6.027940 43 H 7.275869 2.555011 4.507107 5.755971 5.383187 44 H 4.111717 2.295067 6.112470 3.357627 2.080642 45 H 3.526766 3.830501 6.738972 2.718772 2.043215 46 H 4.207059 4.674926 5.559652 2.566784 5.119155 47 H 3.479393 4.404851 6.604572 3.910219 5.938445 48 H 4.615497 3.536429 4.889421 3.290628 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436833 6.405719 0.000000 9 N 9.177480 11.272499 7.630926 0.000000 10 C 1.319218 1.359549 5.720212 9.960121 0.000000 11 C 2.202878 1.318052 5.640478 11.335028 2.086254 12 C 2.428617 3.600622 3.343680 10.006087 3.468298 13 C 3.282233 4.354653 2.974713 10.029501 4.250827 14 C 4.603910 5.853081 2.480028 10.054713 5.700596 15 C 5.696958 6.841726 3.169453 10.357579 6.707051 16 C 4.717211 6.410201 1.300509 8.887024 5.976556 17 C 6.056522 8.053263 2.307887 7.753945 7.374202 18 C 5.254234 7.365549 1.381110 6.861773 6.557985 19 C 8.247722 10.398048 6.490365 1.157463 9.113856 20 C 5.636002 7.865985 2.466337 5.387514 6.860069 21 C 6.546166 8.797798 3.730682 4.830941 7.734430 22 C 7.268097 9.521968 4.876203 3.507835 8.350121 23 C 7.187040 9.399121 5.083941 2.596179 8.171486 24 C 6.365416 8.529430 4.251003 3.510836 7.343886 25 C 5.534625 7.720459 2.869713 4.834514 6.643826 26 C 3.992297 4.266897 4.441664 11.393037 4.587080 27 C 4.337134 4.297063 5.230360 11.618147 4.655436 28 C 5.408985 4.840134 6.579277 12.950017 5.483248 29 C 6.104343 5.325971 7.232532 14.005830 6.175486 30 C 5.864729 5.297514 6.688169 13.827667 6.123223 31 C 4.876333 4.788322 5.350250 12.582657 5.378693 32 H 2.098565 2.150842 6.344214 9.674656 1.080385 33 H 3.230979 2.148501 6.123968 12.272637 3.147721 34 H 3.130886 4.877403 2.023063 8.197001 4.237164 35 H 5.105591 6.117025 3.321581 10.946899 6.145493 36 H 6.932596 8.954706 3.349821 7.703171 8.239652 37 H 6.911656 9.119058 4.066199 5.637298 8.128148 38 H 8.099673 10.338027 5.836168 3.483493 9.153901 39 H 6.624507 8.674319 4.894679 3.489131 7.477929 40 H 5.119051 7.192690 2.519460 5.651795 6.197732 41 H 4.123061 4.345948 5.001590 10.847179 4.440227 42 H 7.042389 6.034599 8.308235 15.017963 6.986499 43 H 6.661935 5.989356 7.432219 14.714609 6.902737 44 H 3.259396 3.979987 4.039776 10.911136 4.128402 45 H 2.504570 4.191965 2.723092 9.139600 3.742414 46 H 5.560752 6.838834 2.974273 9.622565 6.552441 47 H 6.609008 7.846267 3.468890 10.533218 7.683287 48 H 6.028143 6.827845 4.174213 11.317453 6.888938 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331503 1.550319 0.000000 14 C 4.758572 2.549908 1.560318 0.000000 15 C 5.822722 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956587 2.519847 1.506411 2.483349 17 C 7.213107 4.763301 4.814469 3.913881 4.678581 18 C 6.663064 4.352659 4.273817 3.671170 4.347917 19 C 10.375058 8.932759 8.948898 8.928044 9.261650 20 C 7.379236 5.329545 5.293731 4.938768 5.480225 21 C 8.365597 6.359006 6.528077 6.144450 6.770238 22 C 9.247341 7.439734 7.599389 7.344417 7.884465 23 C 9.247105 7.634396 7.638522 7.541368 7.924479 24 C 8.364133 6.803423 6.618822 6.603727 6.863835 25 C 7.384433 5.606225 5.361147 5.240571 5.552980 26 C 3.205709 2.504699 1.524033 2.531524 3.010248 27 C 3.563787 3.561935 2.535709 3.626291 3.682868 28 C 4.200017 4.691983 3.806509 4.772756 4.695400 29 C 4.524843 5.047553 4.346576 5.123207 5.149167 30 C 4.242790 4.364588 3.842772 4.415540 4.690388 31 C 3.589836 3.090096 2.554055 3.111795 3.649901 32 H 3.129051 4.453273 5.177140 6.603830 7.549701 33 H 1.081621 2.862439 3.524247 4.819375 5.837338 34 H 4.268254 2.617542 1.931586 2.542245 3.114020 35 H 4.899233 2.769264 2.166085 1.093398 2.161026 36 H 8.139307 5.721695 5.872901 4.949942 5.678933 37 H 8.602068 6.501537 6.806643 6.302920 7.046979 38 H 10.085892 8.298496 8.558902 8.276390 8.866775 39 H 8.617538 7.270688 6.970693 7.085673 7.207262 40 H 6.831057 5.126551 4.649527 4.615093 4.773630 41 H 3.850641 3.808925 2.735909 3.877731 3.826521 42 H 5.347984 6.092032 5.429414 6.175791 6.119888 43 H 4.909742 5.041610 4.687472 5.084966 5.407200 44 H 2.750815 1.091680 2.187204 2.820506 4.242216 45 H 3.314887 1.091709 2.179467 2.760035 4.183187 46 H 5.977182 4.191800 2.764452 2.162653 1.091702 47 H 6.787805 4.714123 3.502572 2.171483 1.092275 48 H 5.787807 4.240591 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937288 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237665 5.764880 10.338655 6.787229 27 C 4.890997 7.260243 6.598829 10.626972 7.436420 28 C 6.141500 8.544422 7.948745 11.976812 8.818227 29 C 6.575618 8.973483 8.566963 12.993205 9.585395 30 C 5.852703 8.172976 7.947434 12.766200 9.097029 31 C 4.503401 6.807081 6.584407 11.502315 7.754230 32 H 6.765174 7.987411 7.079948 8.921777 7.171927 33 H 5.695443 7.607639 7.195563 11.282203 8.062649 34 H 2.528598 4.285033 3.268254 7.144378 3.860618 35 H 2.120205 4.255056 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817166 2.738431 2.724065 4.589790 2.159492 38 H 6.862799 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877626 4.636229 2.672974 3.405275 40 H 3.772194 4.022549 2.682769 4.600787 2.148847 41 H 4.930738 7.192732 6.354901 9.899640 7.007741 42 H 7.641418 10.040510 9.645604 14.019821 10.659515 43 H 6.483961 8.708268 8.626721 13.635183 9.850060 44 H 3.354157 5.081513 4.947933 9.821586 6.066597 45 H 2.562935 3.917201 3.497388 8.054354 4.422366 46 H 2.755915 4.794821 4.180322 8.563299 5.076334 47 H 2.696836 4.495076 4.398516 9.429361 5.584017 48 H 3.437352 5.711761 5.402548 10.237538 6.526020 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043965 9.095295 9.064667 7.974358 6.757411 27 C 8.753686 9.675557 9.449549 8.246420 7.150951 28 C 10.135470 11.061960 10.819603 9.598922 8.523092 29 C 10.860849 11.886309 11.773410 10.611649 9.455973 30 C 10.304097 11.426243 11.474097 10.408345 9.168042 31 C 8.939524 10.082254 10.184396 9.166579 7.897626 32 H 7.961477 8.409833 8.122385 7.342292 6.833067 33 H 9.074333 10.042591 10.102591 9.204903 8.143775 34 H 5.179016 6.061207 5.892635 4.777462 3.602365 35 H 6.795756 8.068047 8.396394 7.547403 6.171042 36 H 2.926242 4.245354 5.259348 5.274092 4.278187 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153976 8.794092 7.535923 6.541463 42 H 11.940588 12.956666 12.818200 11.637418 10.501608 43 H 11.006181 12.180320 12.314506 11.298493 10.026354 44 H 7.009786 8.170403 8.493588 7.737344 6.503343 45 H 5.354435 6.448453 6.740275 6.029080 4.845197 46 H 6.433716 7.419205 7.289184 6.132003 4.900367 47 H 6.785134 7.937614 8.078436 7.110124 5.798166 48 H 7.830428 8.931634 8.923140 7.811602 6.529211 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559440 5.489701 6.288491 7.070853 7.125279 33 H 3.023702 3.474761 3.842867 3.850851 3.438852 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018161 4.061891 36 H 7.288555 8.333955 9.611408 10.006647 9.159535 37 H 8.325729 9.173662 10.536551 11.145105 10.464819 38 H 10.067700 10.692647 12.078843 12.871377 12.364732 39 H 8.216025 8.306856 9.612559 10.720286 10.656649 40 H 5.950274 6.228698 7.581908 8.567286 8.372385 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894576 4.944691 4.015157 45 H 3.456324 4.470862 5.686728 6.108038 5.410792 46 H 3.350511 3.703028 4.814138 5.530170 5.300876 47 H 4.011210 4.738134 5.668119 6.001979 5.446021 48 H 2.670073 3.182462 3.949125 4.294576 3.925161 31 32 33 34 35 31 C 0.000000 32 H 6.418136 0.000000 33 H 2.992477 4.162024 0.000000 34 H 4.436631 4.862885 4.853663 0.000000 35 H 2.791644 7.124066 4.752215 3.541859 0.000000 36 H 7.798264 8.806787 8.537911 5.323979 5.198299 37 H 9.082742 8.425486 9.242966 5.705998 6.799966 38 H 11.007761 9.174145 10.884062 7.083637 8.937506 39 H 9.486313 7.381445 9.486360 5.055317 8.092464 40 H 7.157381 6.448788 7.553641 2.814717 5.629192 41 H 3.371398 5.128013 4.042812 3.179068 4.515194 42 H 3.388392 7.834718 4.611985 6.934997 6.025913 43 H 2.133653 7.924399 3.976082 6.558098 4.528852 44 H 2.785125 5.162859 2.717434 3.615221 2.595564 45 H 4.093638 4.587903 3.808328 2.507209 3.089920 46 H 4.294066 7.284418 6.152582 2.665239 3.062199 47 H 4.448211 8.523813 6.768003 3.942091 2.518461 48 H 3.120811 7.771653 5.644195 3.757202 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310840 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288175 4.957762 4.297554 0.000000 40 H 4.745743 4.295140 4.958357 2.482345 0.000000 41 H 8.269457 8.879624 10.194093 7.491505 5.571833 42 H 11.068998 12.228247 13.945832 11.707597 9.593814 43 H 9.642446 11.080573 13.085175 11.601548 9.275532 44 H 5.970031 7.005019 8.972192 8.267512 6.075640 45 H 4.825220 5.458123 7.269046 6.604367 4.537475 46 H 5.807189 6.869181 8.447683 6.360220 4.012911 47 H 5.387700 6.975039 8.873108 7.526443 5.129196 48 H 6.709989 8.108906 9.924243 8.078595 5.685031 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941259 4.488312 0.000000 45 H 4.550861 7.162900 6.057597 1.779488 0.000000 46 H 3.532104 6.495038 6.137280 4.755936 4.368282 47 H 4.903769 6.924687 6.030563 4.929581 4.843701 48 H 3.521076 5.198993 4.637162 4.447564 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241554021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 0.000011 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2916 2779. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 -0.000004349 -0.000002113 2 9 -0.000001231 -0.000001892 -0.000000519 3 9 0.000001865 0.000004374 0.000001596 4 8 0.000000725 0.000001390 0.000000443 5 7 -0.000002960 0.000000966 0.000001653 6 7 -0.000003142 0.000002129 0.000001835 7 7 -0.000004007 0.000003179 0.000002790 8 7 0.000000777 -0.000001274 -0.000000897 9 7 0.000001266 0.000001634 0.000000449 10 6 -0.000003831 0.000003297 0.000002784 11 6 -0.000003480 0.000001823 0.000001849 12 6 -0.000001916 -0.000000170 0.000000443 13 6 0.000000056 -0.000000187 -0.000000045 14 6 0.000000866 -0.000001511 -0.000001051 15 6 0.000002837 -0.000001231 -0.000001532 16 6 0.000000719 -0.000002295 -0.000001250 17 6 0.000000046 -0.000003961 -0.000001918 18 6 0.000000493 -0.000002272 -0.000001277 19 6 0.000001108 0.000000970 0.000000074 20 6 0.000000586 -0.000001422 -0.000000923 21 6 -0.000000137 -0.000002253 -0.000000984 22 6 -0.000000080 -0.000001407 -0.000000716 23 6 0.000001013 0.000000120 -0.000000167 24 6 0.000001692 0.000000986 -0.000000056 25 6 0.000001511 0.000000197 -0.000000395 26 6 0.000000242 0.000000620 0.000000197 27 6 0.000000912 0.000002268 0.000000854 28 6 0.000001332 0.000002791 0.000000865 29 6 0.000000527 0.000001816 0.000000791 30 6 -0.000000278 0.000000242 0.000000200 31 6 -0.000000321 -0.000000357 -0.000000071 32 1 -0.000004128 0.000004258 0.000003327 33 1 -0.000003584 0.000001351 0.000001685 34 1 0.000000675 0.000000861 0.000000228 35 1 0.000000351 -0.000002490 -0.000001324 36 1 -0.000000272 -0.000004912 -0.000002329 37 1 -0.000000885 -0.000003481 -0.000001419 38 1 -0.000000565 -0.000002075 -0.000000832 39 1 0.000002399 0.000002224 0.000000353 40 1 0.000002100 0.000000791 -0.000000228 41 1 0.000001505 0.000003046 0.000001030 42 1 0.000000716 0.000002337 0.000000901 43 1 -0.000000766 -0.000000579 -0.000000057 44 1 -0.000002671 -0.000001300 0.000000222 45 1 -0.000002199 -0.000000925 0.000000204 46 1 0.000003497 -0.000000219 -0.000001145 47 1 0.000003571 -0.000002308 -0.000002201 48 1 0.000003134 -0.000000800 -0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000052 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 116 DE= -2.41D-11 DEPred=-3.59D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05363 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.16517341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824684D-03 Quartic linear search produced a step of -0.27327. Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 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0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 -0.00000 0.00000 -3.10695 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 -0.00000 0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 -0.00000 0.00000 -0.00000 -3.12967 D108 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.878372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964117 7.929927 6.648875 2 9 0 -2.037569 10.789935 2.893227 3 9 0 2.327138 9.578283 -0.075645 4 8 0 1.106923 8.410596 4.411569 5 7 0 1.141259 11.148672 5.065993 6 7 0 2.166209 10.869308 5.895493 7 7 0 2.746618 12.497986 4.439402 8 7 0 -0.478318 7.356336 6.487916 9 7 0 3.707266 4.247041 12.059648 10 6 0 3.101870 11.703101 5.483590 11 6 0 1.508003 12.114920 4.202009 12 6 0 -0.087011 10.386182 5.128831 13 6 0 -0.047947 9.169275 4.169090 14 6 0 -1.327988 8.296891 4.356259 15 6 0 -1.292871 7.067515 3.438567 16 6 0 -1.457408 7.850996 5.789334 17 6 0 -2.195852 7.247652 8.025643 18 6 0 -0.874417 7.014066 7.765970 19 6 0 2.936628 4.718694 11.336198 20 6 0 0.109127 6.433434 8.698340 21 6 0 -0.140608 6.390742 10.075613 22 6 0 0.781072 5.827117 10.943562 23 6 0 1.976453 5.303319 10.438318 24 6 0 2.241958 5.350205 9.066009 25 6 0 1.311248 5.912881 8.205221 26 6 0 0.046135 9.669476 2.732558 27 6 0 1.161513 9.374759 1.949901 28 6 0 1.245197 9.874598 0.659131 29 6 0 0.256638 10.669361 0.100959 30 6 0 -0.860706 10.970365 0.873276 31 6 0 -0.943754 10.468658 2.161024 32 1 0 4.072724 11.744257 5.955797 33 1 0 0.845871 12.498926 3.437795 34 1 0 1.017195 8.018943 5.297466 35 1 0 -2.197834 8.911689 4.109462 36 1 0 -2.752763 7.038214 8.926563 37 1 0 -1.053523 6.817918 10.477054 38 1 0 0.588004 5.797025 12.009905 39 1 0 3.171666 4.944634 8.683180 40 1 0 1.506359 5.947810 7.139669 41 1 0 1.959985 8.766591 2.354908 42 1 0 0.366801 11.039890 -0.911001 43 1 0 -1.666940 11.587386 0.494313 44 1 0 -0.928740 11.038034 4.887286 45 1 0 -0.183386 10.043585 6.160901 46 1 0 -0.398660 6.477193 3.647656 47 1 0 -2.175079 6.444804 3.602899 48 1 0 -1.273728 7.373818 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810720 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451600 3.867112 5.505350 2.815406 0.000000 6 N 5.960519 5.166396 6.111230 3.060945 1.347826 7 N 7.639465 5.310042 5.393170 4.404104 2.188708 8 N 2.556190 5.209861 7.475825 2.817032 4.361961 9 N 9.345986 12.642621 13.326373 9.087909 10.155201 10 C 7.238157 5.827322 6.001680 3.996202 2.079849 11 C 6.595542 4.004944 5.040222 3.731862 1.347073 12 C 4.076942 2.994265 5.793737 2.417205 1.447061 13 C 4.023600 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720604 3.835150 5.635433 2.917124 5.022882 16 C 1.736436 4.166699 7.190569 2.964318 4.260394 17 C 1.717912 6.238150 9.566616 5.032126 5.925689 18 C 2.540383 6.273255 8.849638 4.138600 5.333647 19 C 8.191568 11.527634 12.418423 8.057818 9.158789 20 C 3.985552 7.568801 9.580838 4.825057 6.040919 21 C 4.699343 8.633541 10.922372 6.141460 7.026903 22 C 6.073927 9.868242 11.742423 7.031890 7.936907 23 C 6.757824 10.155970 11.355251 6.836151 7.982955 24 C 6.292910 9.274063 10.072425 5.684902 7.129788 25 C 4.976890 7.950945 9.112626 4.546661 6.107140 26 C 5.236906 2.371300 3.619019 2.351410 2.971908 27 C 6.417844 3.623081 2.345834 2.644315 3.585695 28 C 7.574767 4.074994 1.341006 4.030287 4.588518 29 C 7.794419 3.615893 2.347044 4.940280 5.065951 30 C 6.857561 2.344731 3.605647 4.789937 4.649574 31 C 5.537853 1.354906 4.061304 3.675030 3.639855 32 H 8.034090 6.901142 6.642049 4.721643 3.120891 33 H 6.760384 3.395796 4.802975 4.210799 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140728 35 H 2.828368 2.243372 6.199584 3.356156 4.131415 36 H 2.455134 7.140592 10.644110 6.096374 6.852975 37 H 4.420621 8.617407 11.419630 6.632817 7.269944 38 H 6.775506 10.720849 12.782137 8.052002 8.784311 39 H 7.120267 9.737927 9.944896 5.875604 7.463021 40 H 4.914756 7.351046 8.118791 3.696944 5.610918 41 H 6.586724 4.512665 2.588674 2.254840 3.700622 42 H 8.827151 4.507285 2.583996 5.982534 6.027941 43 H 7.275871 2.555011 4.507107 5.755971 5.383188 44 H 4.111725 2.295066 6.112471 3.357627 2.080642 45 H 3.526773 3.830500 6.738973 2.718771 2.043215 46 H 4.207055 4.674925 5.559649 2.566786 5.119154 47 H 3.479387 4.404851 6.604570 3.910221 5.938444 48 H 4.615493 3.536428 4.889418 3.290630 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436831 6.405715 0.000000 9 N 9.177477 11.272492 7.630926 0.000000 10 C 1.319218 1.359549 5.720209 9.960114 0.000000 11 C 2.202878 1.318052 5.640475 11.335024 2.086254 12 C 2.428617 3.600622 3.343680 10.006088 3.468298 13 C 3.282235 4.354650 2.974713 10.029502 4.250827 14 C 4.603910 5.853079 2.480028 10.054713 5.700595 15 C 5.696960 6.841722 3.169455 10.357581 6.707051 16 C 4.717211 6.410200 1.300509 8.887024 5.976555 17 C 6.056526 8.053269 2.307887 7.753945 7.374206 18 C 5.254235 7.365550 1.381110 6.861773 6.557985 19 C 8.247719 10.398042 6.490365 1.157463 9.113850 20 C 5.636002 7.865984 2.466337 5.387514 6.860067 21 C 6.546172 8.797805 3.730682 4.830940 7.734436 22 C 7.268102 9.521973 4.876203 3.507834 8.350125 23 C 7.187038 9.399116 5.083942 2.596179 8.171482 24 C 6.365408 8.529417 4.251003 3.510837 7.343873 25 C 5.534617 7.720447 2.869713 4.834514 6.643814 26 C 3.992301 4.266895 4.441664 11.393037 4.587082 27 C 4.337141 4.297059 5.230360 11.618147 4.655440 28 C 5.408992 4.840131 6.579276 12.950018 5.483253 29 C 6.104348 5.325970 7.232532 14.005830 6.175490 30 C 5.864733 5.297515 6.688169 13.827667 6.123227 31 C 4.876336 4.788322 5.350249 12.582657 5.378696 32 H 2.098565 2.150842 6.344209 9.674648 1.080385 33 H 3.230979 2.148501 6.123965 12.272634 3.147721 34 H 3.130887 4.877397 2.023062 8.197001 4.237161 35 H 5.105590 6.117025 3.321581 10.946900 6.145492 36 H 6.932601 8.954714 3.349821 7.703171 8.239658 37 H 6.911667 9.119073 4.066200 5.637298 8.128161 38 H 8.099681 10.338037 5.836168 3.483492 9.153909 39 H 6.624493 8.674298 4.894678 3.489131 7.477909 40 H 5.119036 7.192669 2.519459 5.651796 6.197712 41 H 4.123068 4.345942 5.001589 10.847180 4.440231 42 H 7.042394 6.034599 8.308234 15.017963 6.986504 43 H 6.661937 5.989358 7.432219 14.714609 6.902740 44 H 3.259395 3.979989 4.039777 10.911137 4.128402 45 H 2.504568 4.191965 2.723092 9.139601 3.742413 46 H 5.560755 6.838828 2.974275 9.622568 6.552440 47 H 6.609010 7.846264 3.468891 10.533221 7.683286 48 H 6.028145 6.827841 4.174214 11.317455 6.888938 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331499 1.550319 0.000000 14 C 4.758570 2.549908 1.560318 0.000000 15 C 5.822717 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956589 2.519847 1.506411 2.483349 17 C 7.213114 4.763308 4.814471 3.913881 4.678578 18 C 6.663066 4.352662 4.273818 3.671170 4.347917 19 C 10.375055 8.932759 8.948898 8.928044 9.261652 20 C 7.379236 5.329547 5.293732 4.938769 5.480226 21 C 8.365605 6.359014 6.528081 6.144451 6.770237 22 C 9.247347 7.439740 7.599392 7.344418 7.884465 23 C 9.247103 7.634398 7.638523 7.541369 7.924481 24 C 8.364123 6.803420 6.618819 6.603727 6.863838 25 C 7.384424 5.606222 5.361144 5.240571 5.552983 26 C 3.205704 2.504699 1.524033 2.531524 3.010247 27 C 3.563780 3.561936 2.535709 3.626290 3.682867 28 C 4.200011 4.691984 3.806509 4.772756 4.695398 29 C 4.524839 5.047553 4.346576 5.123206 5.149165 30 C 4.242789 4.364588 3.842772 4.415540 4.690386 31 C 3.589835 3.090096 2.554055 3.111795 3.649900 32 H 3.129051 4.453273 5.177141 6.603829 7.549701 33 H 1.081621 2.862440 3.524242 4.819372 5.837332 34 H 4.268249 2.617542 1.931585 2.542245 3.114021 35 H 4.899233 2.769263 2.166085 1.093398 2.161026 36 H 8.139317 5.721703 5.872903 4.949942 5.678930 37 H 8.602083 6.501549 6.806649 6.302922 7.046978 38 H 10.085903 8.298505 8.558906 8.276391 8.866774 39 H 8.617521 7.270681 6.970689 7.085673 7.207267 40 H 6.831039 5.126543 4.649521 4.615092 4.773635 41 H 3.850633 3.808926 2.735910 3.877730 3.826519 42 H 5.347981 6.092032 5.429414 6.175790 6.119886 43 H 4.909742 5.041610 4.687472 5.084966 5.407198 44 H 2.750819 1.091679 2.187204 2.820506 4.242216 45 H 3.314888 1.091709 2.179466 2.760034 4.183187 46 H 5.977176 4.191801 2.764452 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787801 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724372 1.399728 26 C 3.861527 6.237667 5.764881 10.338656 6.787230 27 C 4.890997 7.260244 6.598829 10.626972 7.436420 28 C 6.141499 8.544423 7.948746 11.976812 8.818228 29 C 6.575617 8.973484 8.566963 12.993205 9.585395 30 C 5.852703 8.172978 7.947435 12.766200 9.097030 31 C 4.503401 6.807083 6.584408 11.502315 7.754230 32 H 6.765173 7.987413 7.079947 8.921769 7.171923 33 H 5.695444 7.607648 7.195567 11.282200 8.062650 34 H 2.528597 4.285033 3.268254 7.144378 3.860618 35 H 2.120205 4.255056 4.326945 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930737 7.192732 6.354901 9.899640 7.007741 42 H 7.641417 10.040511 9.645605 14.019821 10.659515 43 H 6.483961 8.708270 8.626722 13.635183 9.850061 44 H 3.354160 5.081521 4.947938 9.821587 6.066600 45 H 2.562936 3.917208 3.497392 8.054355 4.422369 46 H 2.755915 4.794818 4.180321 8.563301 5.076334 47 H 2.696836 4.495071 4.398515 9.429364 5.584017 48 H 3.437352 5.711758 5.402547 10.237540 6.526020 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043968 9.095298 9.064668 7.974355 6.757408 27 C 8.753689 9.675559 9.449550 8.246417 7.150948 28 C 10.135474 11.061963 10.819604 9.598920 8.523089 29 C 10.860852 11.886312 11.773410 10.611647 9.455971 30 C 10.304101 11.426246 11.474098 10.408343 9.168040 31 C 8.939527 10.082257 10.184397 9.166577 7.897624 32 H 7.961481 8.409835 8.122379 7.342277 6.833053 33 H 9.074342 10.042598 10.102589 9.204894 8.143766 34 H 5.179018 6.061209 5.892635 4.777460 3.602361 35 H 6.795757 8.068048 8.396394 7.547403 6.171042 36 H 2.926241 4.245354 5.259349 5.274093 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346642 9.153979 8.794092 7.535920 6.541459 42 H 11.940591 12.956669 12.818201 11.637416 10.501605 43 H 11.006185 12.180323 12.314506 11.298490 10.026352 44 H 7.009794 8.170409 8.493590 7.737341 6.503341 45 H 5.354443 6.448459 6.740277 6.029077 4.845193 46 H 6.433715 7.419205 7.289186 6.132007 4.900371 47 H 6.785132 7.937613 8.078438 7.110129 5.798171 48 H 7.830428 8.931634 8.923142 7.811604 6.529214 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559443 5.489707 6.288498 7.070859 7.125284 33 H 3.023693 3.474748 3.842854 3.850841 3.438846 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018161 4.061891 36 H 7.288557 8.333956 9.611409 10.006648 9.159537 37 H 8.325734 9.173667 10.536556 11.145111 10.464825 38 H 10.067704 10.692651 12.078848 12.871382 12.364737 39 H 8.216020 8.306851 9.612554 10.720281 10.656644 40 H 5.950268 6.228692 7.581902 8.567281 8.372380 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944691 4.015157 45 H 3.456324 4.470863 5.686728 6.108037 5.410792 46 H 3.350510 3.703026 4.814136 5.530167 5.300874 47 H 4.011209 4.738132 5.668117 6.001976 5.446019 48 H 2.670071 3.182460 3.949122 4.294573 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418140 0.000000 33 H 2.992472 4.162024 0.000000 34 H 4.436631 4.862883 4.853656 0.000000 35 H 2.791644 7.124065 4.752215 3.541859 0.000000 36 H 7.798267 8.806791 8.537922 5.323979 5.198300 37 H 9.082748 8.425497 9.242983 5.706003 6.799968 38 H 11.007765 9.174152 10.884073 7.083640 8.937507 39 H 9.486308 7.381422 9.486344 5.055312 8.092463 40 H 7.157376 6.448766 7.553625 2.814709 5.629191 41 H 3.371398 5.128018 4.042798 3.179069 4.515193 42 H 3.388392 7.834725 4.611975 6.934998 6.025913 43 H 2.133653 7.924403 3.976079 6.558098 4.528852 44 H 2.785124 5.162859 2.717439 3.615221 2.595564 45 H 4.093637 4.587901 3.808330 2.507208 3.089918 46 H 4.294065 7.284419 6.152574 2.665241 3.062199 47 H 4.448209 8.523813 6.767998 3.942092 2.518461 48 H 3.120809 7.771654 5.644186 3.757203 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879630 10.194098 7.491499 5.571826 42 H 11.068999 12.228253 13.945837 11.707592 9.593808 43 H 9.642448 11.080579 13.085179 11.601543 9.275528 44 H 5.970040 7.005031 8.972201 8.267506 6.075633 45 H 4.825229 5.458135 7.269055 6.604360 4.537467 46 H 5.807185 6.869178 8.447682 6.360225 4.012917 47 H 5.387694 6.975034 8.873105 7.526450 5.129204 48 H 6.709985 8.108905 9.924242 8.078599 5.685035 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941259 4.488311 0.000000 45 H 4.550862 7.162899 6.057596 1.779488 0.000000 46 H 3.532102 6.495035 6.137278 4.755937 4.368283 47 H 4.903767 6.924685 6.030561 4.929582 4.843701 48 H 3.521074 5.198990 4.637160 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241464167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1316 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 544 167. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000004374 -0.000002134 2 9 -0.000001220 -0.000001895 -0.000000561 3 9 0.000001912 0.000004374 0.000001560 4 8 0.000000729 0.000001308 0.000000420 5 7 -0.000002926 0.000001117 0.000001410 6 7 -0.000003007 0.000001976 0.000001937 7 7 -0.000004265 0.000003209 0.000002856 8 7 0.000000778 -0.000001367 -0.000000935 9 7 0.000001248 0.000001624 0.000000390 10 6 -0.000003753 0.000003306 0.000002732 11 6 -0.000003428 0.000001908 0.000001914 12 6 -0.000002023 -0.000000363 0.000000395 13 6 -0.000000007 -0.000000025 0.000000013 14 6 0.000000921 -0.000001592 -0.000001017 15 6 0.000002885 -0.000001209 -0.000001464 16 6 0.000000555 -0.000002228 -0.000001308 17 6 0.000000053 -0.000003893 -0.000001915 18 6 0.000000446 -0.000002278 -0.000001181 19 6 0.000001232 0.000000910 0.000000280 20 6 0.000000608 -0.000001427 -0.000000889 21 6 -0.000000139 -0.000002226 -0.000001079 22 6 -0.000000090 -0.000001368 -0.000000700 23 6 0.000000925 0.000000167 -0.000000252 24 6 0.000001659 0.000000972 -0.000000151 25 6 0.000001483 0.000000188 -0.000000366 26 6 0.000000214 0.000000626 0.000000246 27 6 0.000001028 0.000002232 0.000000783 28 6 0.000001229 0.000002798 0.000000970 29 6 0.000000553 0.000001846 0.000000734 30 6 -0.000000243 0.000000230 0.000000192 31 6 -0.000000413 -0.000000318 -0.000000057 32 1 -0.000004108 0.000004254 0.000003328 33 1 -0.000003535 0.000001326 0.000001761 34 1 0.000000707 0.000000867 0.000000204 35 1 0.000000334 -0.000002498 -0.000001315 36 1 -0.000000237 -0.000004900 -0.000002325 37 1 -0.000000867 -0.000003444 -0.000001409 38 1 -0.000000541 -0.000002052 -0.000000800 39 1 0.000002406 0.000002177 0.000000355 40 1 0.000002087 0.000000770 -0.000000251 41 1 0.000001516 0.000003048 0.000001040 42 1 0.000000705 0.000002327 0.000000931 43 1 -0.000000762 -0.000000595 -0.000000054 44 1 -0.000002652 -0.000001283 0.000000188 45 1 -0.000002203 -0.000000898 0.000000251 46 1 0.000003480 -0.000000206 -0.000001175 47 1 0.000003549 -0.000002316 -0.000002190 48 1 0.000003139 -0.000000806 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004900 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000037 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 DE= -1.82D-12 DEPred=-8.88D-12 R= 2.05D-01 Trust test= 2.05D-01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.83481608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16387 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 -0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 -0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12138 0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 0.00000 0.00000 1.16886 D6 -0.95556 0.00000 0.00000 0.00000 0.00000 -0.95555 D7 -3.05165 -0.00000 0.00000 0.00000 0.00000 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 0.00000 0.00000 -0.01013 D11 3.13684 0.00000 0.00000 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0.00000 0.00000 -3.13893 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D87 -3.11416 -0.00000 0.00000 0.00000 0.00000 -3.11416 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D90 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D91 0.00863 0.00000 0.00000 0.00000 0.00000 0.00863 D92 -3.12941 0.00000 0.00000 0.00000 0.00000 -3.12941 D93 3.13953 0.00000 0.00000 -0.00000 -0.00000 3.13953 D94 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00562 0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D97 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D98 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 0.00000 0.00000 -0.00000 -0.00000 0.00384 D101 -3.10695 0.00000 0.00000 0.00000 0.00000 -3.10695 D102 0.02440 0.00000 0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.874984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964113 7.929938 6.648878 2 9 0 -2.037570 10.789930 2.893224 3 9 0 2.327143 9.578286 -0.075642 4 8 0 1.106924 8.410596 4.411570 5 7 0 1.141255 11.148674 5.065994 6 7 0 2.166207 10.869311 5.895491 7 7 0 2.746608 12.497995 4.439406 8 7 0 -0.478319 7.356331 6.487914 9 7 0 3.707264 4.247031 12.059643 10 6 0 3.101864 11.703109 5.483591 11 6 0 1.507994 12.114926 4.202013 12 6 0 -0.087013 10.386180 5.128831 13 6 0 -0.047946 9.169274 4.169090 14 6 0 -1.327987 8.296888 4.356258 15 6 0 -1.292866 7.067511 3.438567 16 6 0 -1.457408 7.850995 5.789333 17 6 0 -2.195849 7.247664 8.025647 18 6 0 -0.874416 7.014069 7.765970 19 6 0 2.936626 4.718686 11.336194 20 6 0 0.109128 6.433434 8.698340 21 6 0 -0.140602 6.390752 10.075613 22 6 0 0.781077 5.827125 10.943562 23 6 0 1.976452 5.303314 10.438316 24 6 0 2.241951 5.350190 9.066005 25 6 0 1.311242 5.912868 8.205218 26 6 0 0.046136 9.669475 2.732558 27 6 0 1.161516 9.374760 1.949902 28 6 0 1.245200 9.874599 0.659133 29 6 0 0.256641 10.669361 0.100959 30 6 0 -0.860705 10.970362 0.873275 31 6 0 -0.943754 10.468655 2.161023 32 1 0 4.072719 11.744267 5.955797 33 1 0 0.845860 12.498933 3.437801 34 1 0 1.017196 8.018941 5.297466 35 1 0 -2.197833 8.911685 4.109458 36 1 0 -2.752758 7.038233 8.926569 37 1 0 -1.053512 6.817937 10.477057 38 1 0 0.588014 5.797040 12.009906 39 1 0 3.171655 4.944610 8.683175 40 1 0 1.506349 5.947790 7.139665 41 1 0 1.959988 8.766594 2.354910 42 1 0 0.366804 11.039889 -0.911000 43 1 0 -1.666940 11.587382 0.494311 44 1 0 -0.928744 11.038031 4.887285 45 1 0 -0.183389 10.043584 6.160901 46 1 0 -0.398654 6.477192 3.647658 47 1 0 -2.175073 6.444798 3.602899 48 1 0 -1.273722 7.373812 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810714 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451589 3.867112 5.505350 2.815407 0.000000 6 N 5.960510 5.166396 6.111226 3.060944 1.347826 7 N 7.639454 5.310040 5.393173 4.404108 2.188708 8 N 2.556190 5.209862 7.475826 2.817033 4.361965 9 N 9.345987 12.642622 13.326371 9.087908 10.155206 10 C 7.238148 5.827322 6.001678 3.996205 2.079849 11 C 6.595530 4.004944 5.040227 3.731867 1.347073 12 C 4.076932 2.994266 5.793737 2.417205 1.447061 13 C 4.023597 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438192 3.838432 15 C 3.720610 3.835151 5.635435 2.917123 5.022883 16 C 1.736436 4.166698 7.190570 2.964318 4.260393 17 C 1.717912 6.238146 9.566616 5.032124 5.925680 18 C 2.540383 6.273254 8.849637 4.138599 5.333644 19 C 8.191568 11.527635 12.418422 8.057818 9.158794 20 C 3.985552 7.568800 9.580837 4.825056 6.040919 21 C 4.699343 8.633538 10.922369 6.141456 7.026896 22 C 6.073927 9.868240 11.742419 7.031886 7.936902 23 C 6.757824 10.155971 11.355250 6.836150 7.982959 24 C 6.292909 9.274066 10.072426 5.684905 7.129799 25 C 4.976890 7.950947 9.112628 4.546665 6.107150 26 C 5.236903 2.371300 3.619019 2.351410 2.971908 27 C 6.417843 3.623081 2.345834 2.644315 3.585696 28 C 7.574765 4.074994 1.341006 4.030286 4.588518 29 C 7.794417 3.615893 2.347043 4.940280 5.065951 30 C 6.857558 2.344731 3.605647 4.789937 4.649574 31 C 5.537850 1.354906 4.061304 3.675030 3.639855 32 H 8.034081 6.901141 6.642046 4.721645 3.120891 33 H 6.760372 3.395796 4.802984 4.210805 2.135760 34 H 4.205360 4.773924 5.746113 0.972757 3.140732 35 H 2.828368 2.243371 6.199583 3.356156 4.131415 36 H 2.455135 7.140587 10.644110 6.096371 6.852963 37 H 4.420621 8.617402 11.419624 6.632811 7.269930 38 H 6.775506 10.720846 12.782131 8.051997 8.784303 39 H 7.120266 9.737932 9.944900 5.875609 7.463038 40 H 4.914754 7.351051 8.118797 3.696953 5.610935 41 H 6.586723 4.512665 2.588674 2.254840 3.700623 42 H 8.827149 4.507285 2.583996 5.982534 6.027941 43 H 7.275867 2.555011 4.507107 5.755971 5.383188 44 H 4.111713 2.295066 6.112471 3.357627 2.080642 45 H 3.526761 3.830501 6.738973 2.718771 2.043215 46 H 4.207062 4.674926 5.559651 2.566784 5.119155 47 H 3.479398 4.404851 6.604571 3.910220 5.938445 48 H 4.615499 3.536430 4.889420 3.290629 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436835 6.405720 0.000000 9 N 9.177484 11.272502 7.630926 0.000000 10 C 1.319218 1.359549 5.720214 9.960124 0.000000 11 C 2.202878 1.318052 5.640480 11.335031 2.086254 12 C 2.428617 3.600622 3.343683 10.006091 3.468298 13 C 3.282234 4.354652 2.974714 10.029502 4.250828 14 C 4.603910 5.853080 2.480028 10.054712 5.700596 15 C 5.696959 6.841724 3.169451 10.357576 6.707052 16 C 4.717211 6.410200 1.300509 8.887024 5.976556 17 C 6.056518 8.053259 2.307887 7.753945 7.374198 18 C 5.254233 7.365548 1.381110 6.861773 6.557984 19 C 8.247725 10.398050 6.490365 1.157463 9.113859 20 C 5.636003 7.865985 2.466336 5.387514 6.860069 21 C 6.546165 8.797798 3.730682 4.830941 7.734429 22 C 7.268098 9.521968 4.876203 3.507835 8.350122 23 C 7.187043 9.399123 5.083941 2.596179 8.171489 24 C 6.365421 8.529433 4.251003 3.510836 7.343890 25 C 5.534630 7.720461 2.869712 4.834514 6.643829 26 C 3.992299 4.266896 4.441665 11.393037 4.587082 27 C 4.337137 4.297062 5.230360 11.618146 4.655439 28 C 5.408988 4.840134 6.579277 12.950016 5.483251 29 C 6.104345 5.325971 7.232532 14.005829 6.175489 30 C 5.864731 5.297515 6.688170 13.827667 6.123225 31 C 4.876334 4.788322 5.350250 12.582657 5.378695 32 H 2.098565 2.150842 6.344216 9.674660 1.080385 33 H 3.230979 2.148501 6.123969 12.272640 3.147721 34 H 3.130889 4.877403 2.023063 8.197001 4.237166 35 H 5.105591 6.117025 3.321582 10.946900 6.145492 36 H 6.932590 8.954701 3.349821 7.703172 8.239646 37 H 6.911654 9.119057 4.066199 5.637299 8.128146 38 H 8.099672 10.338027 5.836168 3.483493 9.153900 39 H 6.624514 8.674323 4.894678 3.489131 7.477935 40 H 5.119057 7.192693 2.519459 5.651796 6.197737 41 H 4.123064 4.345947 5.001590 10.847178 4.440230 42 H 7.042391 6.034599 8.308235 15.017962 6.986502 43 H 6.661936 5.989357 7.432219 14.714610 6.902738 44 H 3.259396 3.979988 4.039778 10.911140 4.128402 45 H 2.504569 4.191965 2.723096 9.139604 3.742413 46 H 5.560753 6.838832 2.974270 9.622560 6.552441 47 H 6.609009 7.846266 3.468887 10.533214 7.683287 48 H 6.028144 6.827844 4.174211 11.317450 6.888939 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331502 1.550319 0.000000 14 C 4.758571 2.549907 1.560318 0.000000 15 C 5.822720 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956587 2.519847 1.506411 2.483349 17 C 7.213104 4.763299 4.814468 3.913882 4.678583 18 C 6.663064 4.352659 4.273817 3.671170 4.347916 19 C 10.375061 8.932762 8.948898 8.928043 9.261647 20 C 7.379237 5.329546 5.293731 4.938768 5.480224 21 C 8.365598 6.359008 6.528077 6.144450 6.770236 22 C 9.247343 7.439736 7.599389 7.344417 7.884463 23 C 9.247107 7.634399 7.638523 7.541368 7.924476 24 C 8.364136 6.803426 6.618822 6.603726 6.863832 25 C 7.384435 5.606228 5.361147 5.240570 5.552977 26 C 3.205707 2.504700 1.524033 2.531524 3.010248 27 C 3.563785 3.561936 2.535709 3.626291 3.682868 28 C 4.200015 4.691984 3.806509 4.772756 4.695400 29 C 4.524842 5.047553 4.346576 5.123206 5.149167 30 C 4.242790 4.364588 3.842772 4.415540 4.690387 31 C 3.589836 3.090096 2.554055 3.111795 3.649901 32 H 3.129051 4.453273 5.177141 6.603830 7.549702 33 H 1.081621 2.862440 3.524245 4.819373 5.837336 34 H 4.268254 2.617544 1.931586 2.542244 3.114018 35 H 4.899233 2.769263 2.166085 1.093398 2.161026 36 H 8.139303 5.721692 5.872899 4.949942 5.678935 37 H 8.602068 6.501538 6.806643 6.302920 7.046979 38 H 10.085893 8.298498 8.558902 8.276390 8.866773 39 H 8.617541 7.270692 6.970694 7.085672 7.207258 40 H 6.831059 5.126555 4.649528 4.615092 4.773627 41 H 3.850639 3.808925 2.735910 3.877731 3.826520 42 H 5.347983 6.092032 5.429414 6.175790 6.119888 43 H 4.909742 5.041610 4.687472 5.084966 5.407199 44 H 2.750817 1.091680 2.187204 2.820505 4.242216 45 H 3.314888 1.091709 2.179466 2.760034 4.183187 46 H 5.977179 4.191800 2.764452 2.162653 1.091702 47 H 6.787804 4.714123 3.502572 2.171483 1.092275 48 H 5.787805 4.240591 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861526 6.237664 5.764880 10.338656 6.787229 27 C 4.890997 7.260242 6.598828 10.626972 7.436419 28 C 6.141500 8.544422 7.948745 11.976811 8.818227 29 C 6.575617 8.973483 8.566963 12.993204 9.585395 30 C 5.852703 8.172975 7.947434 12.766200 9.097029 31 C 4.503401 6.807080 6.584407 11.502315 7.754230 32 H 6.765174 7.987406 7.079947 8.921780 7.171927 33 H 5.695443 7.607638 7.195564 11.282206 8.062650 34 H 2.528597 4.285031 3.268253 7.144378 3.860617 35 H 2.120205 4.255056 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738431 2.724065 4.589790 2.159492 38 H 6.862800 5.072329 4.650898 2.670714 3.405995 39 H 6.184628 5.877626 4.636229 2.672974 3.405275 40 H 3.772193 4.022549 2.682769 4.600787 2.148847 41 H 4.930738 7.192731 6.354901 9.899638 7.007740 42 H 7.641417 10.040510 9.645604 14.019821 10.659514 43 H 6.483961 8.708267 8.626721 13.635184 9.850060 44 H 3.354157 5.081511 4.947934 9.821590 6.066599 45 H 2.562934 3.917198 3.497388 8.054358 4.422368 46 H 2.755915 4.794823 4.180321 8.563295 5.076331 47 H 2.696836 4.495078 4.398515 9.429357 5.584014 48 H 3.437352 5.711762 5.402547 10.237535 6.526018 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043964 9.095295 9.064667 7.974358 6.757411 27 C 8.753685 9.675556 9.449549 8.246419 7.150951 28 C 10.135470 11.061960 10.819603 9.598921 8.523091 29 C 10.860848 11.886309 11.773409 10.611649 9.455973 30 C 10.304097 11.426243 11.474098 10.408345 9.168042 31 C 8.939524 10.082254 10.184397 9.166580 7.897626 32 H 7.961475 8.409832 8.122388 7.342297 6.833071 33 H 9.074335 10.042593 10.102593 9.204905 8.143777 34 H 5.179014 6.061206 5.892635 4.777462 3.602365 35 H 6.795757 8.068048 8.396394 7.547402 6.171042 36 H 2.926242 4.245354 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346638 9.153975 8.794091 7.535922 6.541462 42 H 11.940587 12.956666 12.818200 11.637418 10.501607 43 H 11.006181 12.180320 12.314506 11.298492 10.026354 44 H 7.009788 8.170405 8.493591 7.737347 6.503346 45 H 5.354436 6.448455 6.740278 6.029084 4.845200 46 H 6.433713 7.419202 7.289180 6.131999 4.900363 47 H 6.785132 7.937612 8.078432 7.110119 5.798162 48 H 7.830427 8.931632 8.923138 7.811598 6.529208 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559442 5.489705 6.288495 7.070856 7.125281 33 H 3.023699 3.474757 3.842863 3.850848 3.438850 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018160 4.061890 36 H 7.288554 8.333954 9.611407 10.006646 9.159534 37 H 8.325728 9.173661 10.536550 11.145105 10.464819 38 H 10.067700 10.692646 12.078843 12.871377 12.364733 39 H 8.216025 8.306856 9.612558 10.720285 10.656648 40 H 5.950274 6.228698 7.581908 8.567286 8.372385 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944691 4.015157 45 H 3.456324 4.470863 5.686728 6.108038 5.410792 46 H 3.350511 3.703027 4.814138 5.530169 5.300875 47 H 4.011210 4.738133 5.668118 6.001979 5.446021 48 H 2.670072 3.182462 3.949124 4.294576 3.925161 31 32 33 34 35 31 C 0.000000 32 H 6.418138 0.000000 33 H 2.992476 4.162024 0.000000 34 H 4.436631 4.862887 4.853662 0.000000 35 H 2.791643 7.124066 4.752215 3.541859 0.000000 36 H 7.798263 8.806780 8.537908 5.323977 5.198300 37 H 9.082742 8.425482 9.242968 5.705997 6.799967 38 H 11.007761 9.174143 10.884064 7.083636 8.937507 39 H 9.486313 7.381452 9.486362 5.055317 8.092463 40 H 7.157381 6.448793 7.553643 2.814718 5.629191 41 H 3.371398 5.128017 4.042807 3.179069 4.515193 42 H 3.388392 7.834721 4.611981 6.934997 6.025913 43 H 2.133653 7.924401 3.976081 6.558098 4.528851 44 H 2.785125 5.162859 2.717436 3.615222 2.595564 45 H 4.093638 4.587902 3.808329 2.507210 3.089919 46 H 4.294066 7.284419 6.152579 2.665237 3.062199 47 H 4.448211 8.523814 6.768002 3.942089 2.518462 48 H 3.120811 7.771655 5.644193 3.757200 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310839 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745743 4.295140 4.958357 2.482345 0.000000 41 H 8.269456 8.879623 10.194092 7.491504 5.571833 42 H 11.068997 12.228247 13.945832 11.707596 9.593813 43 H 9.642444 11.080573 13.085175 11.601548 9.275532 44 H 5.970028 7.005020 8.972194 8.267516 6.075643 45 H 4.825216 5.458123 7.269048 6.604371 4.537479 46 H 5.807191 6.869179 8.447681 6.360215 4.012906 47 H 5.387703 6.975039 8.873106 7.526438 5.129191 48 H 6.709991 8.108906 9.924241 8.078591 5.685027 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941259 4.488311 0.000000 45 H 4.550861 7.162900 6.057597 1.779488 0.000000 46 H 3.532103 6.495037 6.137279 4.755936 4.368281 47 H 4.903768 6.924687 6.030563 4.929581 4.843701 48 H 3.521075 5.198993 4.637162 4.447564 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241691172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3103 1638. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000004347 -0.000002143 2 9 -0.000001185 -0.000001896 -0.000000563 3 9 0.000001941 0.000004343 0.000001545 4 8 0.000000739 0.000001373 0.000000383 5 7 -0.000002811 0.000001057 0.000001411 6 7 -0.000003198 0.000002192 0.000002057 7 7 -0.000004166 0.000003390 0.000002792 8 7 0.000000827 -0.000001227 -0.000000826 9 7 0.000001287 0.000001616 0.000000496 10 6 -0.000003781 0.000003054 0.000002648 11 6 -0.000003415 0.000001795 0.000001876 12 6 -0.000002100 -0.000000308 0.000000478 13 6 0.000000079 -0.000000080 -0.000000025 14 6 0.000000774 -0.000001587 -0.000001064 15 6 0.000002913 -0.000001222 -0.000001532 16 6 0.000000704 -0.000002215 -0.000001279 17 6 0.000000077 -0.000003970 -0.000001994 18 6 0.000000466 -0.000002294 -0.000001230 19 6 0.000000969 0.000001069 -0.000000088 20 6 0.000000612 -0.000001434 -0.000000936 21 6 -0.000000143 -0.000002248 -0.000000999 22 6 0.000000097 -0.000001521 -0.000000694 23 6 0.000000962 0.000000144 -0.000000175 24 6 0.000001746 0.000000960 0.000000076 25 6 0.000001512 0.000000195 -0.000000348 26 6 0.000000227 0.000000624 0.000000283 27 6 0.000000958 0.000002284 0.000000804 28 6 0.000001255 0.000002803 0.000000980 29 6 0.000000502 0.000001811 0.000000775 30 6 -0.000000275 0.000000259 0.000000162 31 6 -0.000000372 -0.000000329 -0.000000008 32 1 -0.000004110 0.000004264 0.000003328 33 1 -0.000003547 0.000001296 0.000001755 34 1 0.000000681 0.000000862 0.000000247 35 1 0.000000343 -0.000002514 -0.000001306 36 1 -0.000000266 -0.000004930 -0.000002331 37 1 -0.000000898 -0.000003490 -0.000001426 38 1 -0.000000574 -0.000002077 -0.000000876 39 1 0.000002360 0.000002256 0.000000361 40 1 0.000002099 0.000000805 -0.000000233 41 1 0.000001514 0.000003027 0.000001025 42 1 0.000000707 0.000002338 0.000000906 43 1 -0.000000745 -0.000000583 -0.000000061 44 1 -0.000002621 -0.000001312 0.000000225 45 1 -0.000002193 -0.000000895 0.000000187 46 1 0.000003479 -0.000000231 -0.000001155 47 1 0.000003542 -0.000002315 -0.000002196 48 1 0.000003120 -0.000000791 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000072 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 4.09D-11 DEPred=-2.87D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.10679428D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.077365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964130 7.929892 6.648864 2 9 0 -2.037567 10.789947 2.893233 3 9 0 2.327127 9.578272 -0.075650 4 8 0 1.106916 8.410590 4.411566 5 7 0 1.141271 11.148660 5.065996 6 7 0 2.166211 10.869295 5.895507 7 7 0 2.746647 12.497954 4.439406 8 7 0 -0.478320 7.356346 6.487917 9 7 0 3.707280 4.247083 12.059657 10 6 0 3.101884 11.703074 5.483603 11 6 0 1.508031 12.114896 4.202006 12 6 0 -0.087006 10.386181 5.128833 13 6 0 -0.047950 9.169275 4.169090 14 6 0 -1.327997 8.296897 4.356260 15 6 0 -1.292893 7.067527 3.438559 16 6 0 -1.457414 7.850995 5.789332 17 6 0 -2.195861 7.247619 8.025632 18 6 0 -0.874421 7.014059 7.765966 19 6 0 2.936639 4.718727 11.336203 20 6 0 0.109128 6.433437 8.698338 21 6 0 -0.140620 6.390723 10.075608 22 6 0 0.781063 5.827108 10.943560 23 6 0 1.976461 5.303341 10.438321 24 6 0 2.241978 5.350248 9.066015 25 6 0 1.311264 5.912914 8.205225 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161506 9.374754 1.949898 28 6 0 1.245190 9.874594 0.659129 29 6 0 0.256634 10.669364 0.100960 30 6 0 -0.860706 10.970374 0.873280 31 6 0 -0.943755 10.468665 2.161028 32 1 0 4.072735 11.744225 5.955817 33 1 0 0.845908 12.498901 3.437783 34 1 0 1.017190 8.018941 5.297464 35 1 0 -2.197840 8.911703 4.109471 36 1 0 -2.752775 7.038165 8.926546 37 1 0 -1.053548 6.817874 10.477046 38 1 0 0.587986 5.796999 12.009900 39 1 0 3.171698 4.944702 8.683190 40 1 0 1.506385 5.947859 7.139675 41 1 0 1.959974 8.766580 2.354903 42 1 0 0.366798 11.039893 -0.910999 43 1 0 -1.666937 11.587401 0.494319 44 1 0 -0.928730 11.038040 4.887290 45 1 0 -0.183383 10.043582 6.160902 46 1 0 -0.398681 6.477202 3.647635 47 1 0 -2.175101 6.444817 3.602898 48 1 0 -1.273762 7.373837 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810738 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670116 4.225452 4.794528 0.000000 5 N 5.451629 3.867116 5.505351 2.815401 0.000000 6 N 5.960540 5.166401 6.111248 3.060951 1.347826 7 N 7.639494 5.310051 5.393168 4.404093 2.188708 8 N 2.556190 5.209858 7.475821 2.817027 4.361947 9 N 9.345987 12.642613 13.326368 9.087904 10.155169 10 C 7.238180 5.827330 6.001693 3.996199 2.079849 11 C 6.595574 4.004953 5.040210 3.731848 1.347073 12 C 4.076971 2.994265 5.793737 2.417204 1.447062 13 C 4.023611 2.865827 4.881198 1.402894 2.477227 14 C 2.840362 2.976447 5.885888 2.438193 3.838432 15 C 3.720586 3.835144 5.635429 2.917129 5.022883 16 C 1.736437 4.166702 7.190567 2.964317 4.260396 17 C 1.717912 6.238162 9.566616 5.032128 5.925708 18 C 2.540383 6.273258 8.849635 4.138599 5.333646 19 C 8.191569 11.527627 12.418416 8.057813 9.158759 20 C 3.985553 7.568800 9.580834 4.825053 6.040907 21 C 4.699343 8.633545 10.922375 6.141465 7.026907 22 C 6.073926 9.868243 11.742424 7.031892 7.936902 23 C 6.757824 10.155965 11.355245 6.836146 7.982930 24 C 6.292911 9.274053 10.072412 5.684889 7.129746 25 C 4.976892 7.950936 9.112613 4.546647 6.107102 26 C 5.236915 2.371300 3.619019 2.351409 2.971910 27 C 6.417848 3.623081 2.345834 2.644314 3.585696 28 C 7.574771 4.074995 1.341005 4.030286 4.588520 29 C 7.794426 3.615893 2.347044 4.940279 5.065954 30 C 6.857572 2.344731 3.605648 4.789937 4.649578 31 C 5.537866 1.354906 4.061305 3.675030 3.639858 32 H 8.034110 6.901149 6.642070 4.721644 3.120891 33 H 6.760420 3.395804 4.802946 4.210779 2.135760 34 H 4.205367 4.773923 5.746112 0.972757 3.140719 35 H 2.828369 2.243373 6.199587 3.356157 4.131414 36 H 2.455134 7.140606 10.644110 6.096377 6.853000 37 H 4.420620 8.617417 11.419639 6.632828 7.269965 38 H 6.775505 10.720853 12.782142 8.052008 8.784316 39 H 7.120269 9.737913 9.944876 5.875584 7.462963 40 H 4.914758 7.351033 8.118771 3.696918 5.610863 41 H 6.586725 4.512665 2.588674 2.254839 3.700622 42 H 8.827158 4.507285 2.583996 5.982533 6.027944 43 H 7.275885 2.555012 4.507107 5.755971 5.383192 44 H 4.111761 2.295067 6.112471 3.357627 2.080643 45 H 3.526804 3.830499 6.738972 2.718770 2.043214 46 H 4.207043 4.674916 5.559633 2.566788 5.119152 47 H 3.479357 4.404849 6.604568 3.910223 5.938444 48 H 4.615474 3.536415 4.889422 3.290643 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436813 6.405697 0.000000 9 N 9.177436 11.272441 7.630927 0.000000 10 C 1.319218 1.359549 5.720188 9.960060 0.000000 11 C 2.202878 1.318052 5.640460 11.334984 2.086253 12 C 2.428616 3.600623 3.343671 10.006071 3.468297 13 C 3.282240 4.354647 2.974708 10.029495 4.250828 14 C 4.603912 5.853077 2.480030 10.054717 5.700595 15 C 5.696967 6.841719 3.169468 10.357604 6.707053 16 C 4.717210 6.410200 1.300509 8.887025 5.976552 17 C 6.056538 8.053287 2.307886 7.753944 7.374218 18 C 5.254228 7.365545 1.381110 6.861773 6.557976 19 C 8.247680 10.397994 6.490366 1.157463 9.113799 20 C 5.635982 7.865964 2.466337 5.387514 6.860043 21 C 6.546169 8.797805 3.730683 4.830940 7.734431 22 C 7.268089 9.521961 4.876205 3.507833 8.350109 23 C 7.187003 9.399076 5.083943 2.596179 8.171438 24 C 6.365355 8.529356 4.251004 3.510837 7.343808 25 C 5.534568 7.720393 2.869713 4.834514 6.643757 26 C 3.992311 4.266896 4.441660 11.393030 4.587089 27 C 4.337155 4.297057 5.230355 11.618141 4.655449 28 C 5.409008 4.840132 6.579272 12.950012 5.483265 29 C 6.104362 5.325975 7.232528 14.005823 6.175503 30 C 5.864743 5.297523 6.688166 13.827660 6.123238 31 C 4.876344 4.788328 5.350246 12.582650 5.378704 32 H 2.098564 2.150842 6.344188 9.674584 1.080385 33 H 3.230979 2.148501 6.123951 12.272598 3.147721 34 H 3.130883 4.877381 2.023056 8.196996 4.237150 35 H 5.105589 6.117026 3.321580 10.946898 6.145491 36 H 6.932617 8.954740 3.349821 7.703170 8.239676 37 H 6.911683 9.119095 4.066201 5.637296 8.128178 38 H 8.099678 10.338037 5.836170 3.483491 9.153904 39 H 6.624424 8.674214 4.894679 3.489133 7.477823 40 H 5.118971 7.192597 2.519460 5.651796 6.197636 41 H 4.123084 4.345936 5.001584 10.847174 4.440238 42 H 7.042409 6.034605 8.308231 15.017956 6.986518 43 H 6.661947 5.989369 7.432217 14.714602 6.902752 44 H 3.259392 3.979993 4.039771 10.911120 4.128402 45 H 2.504562 4.191965 2.723080 9.139583 3.742409 46 H 5.560763 6.838819 2.974296 9.622601 6.552440 47 H 6.609013 7.846261 3.468902 10.533243 7.683286 48 H 6.028159 6.827843 4.174226 11.317482 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550320 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822711 3.914671 2.549686 1.534522 0.000000 16 C 5.430868 2.956593 2.519848 1.506411 2.483349 17 C 7.213136 4.763327 4.814478 3.913881 4.678570 18 C 6.663065 4.352666 4.273819 3.671171 4.347922 19 C 10.375018 8.932743 8.948891 8.928047 9.261673 20 C 7.379222 5.329543 5.293730 4.938770 5.480238 21 C 8.365609 6.359021 6.528085 6.144453 6.770245 22 C 9.247341 7.439741 7.599394 7.344420 7.884477 23 C 9.247072 7.634384 7.638517 7.541372 7.924500 24 C 8.364074 6.803395 6.618807 6.603730 6.863863 25 C 7.384380 5.606199 5.361132 5.240573 5.553005 26 C 3.205699 2.504700 1.524033 2.531523 3.010243 27 C 3.563769 3.561936 2.535709 3.626290 3.682863 28 C 4.200002 4.691984 3.806509 4.772755 4.695394 29 C 4.524835 5.047552 4.346576 5.123205 5.149158 30 C 4.242790 4.364588 3.842772 4.415540 4.690379 31 C 3.589836 3.090096 2.554055 3.111795 3.649894 32 H 3.129050 4.453272 5.177144 6.603829 7.549706 33 H 1.081621 2.862440 3.524231 4.819367 5.837319 34 H 4.268232 2.617539 1.931585 2.542248 3.114032 35 H 4.899234 2.769260 2.166085 1.093398 2.161027 36 H 8.139346 5.721727 5.872912 4.949940 5.678918 37 H 8.602108 6.501569 6.806660 6.302924 7.046979 38 H 10.085908 8.298512 8.558912 8.276394 8.866783 39 H 8.617453 7.270646 6.970671 7.085675 7.207296 40 H 6.830978 5.126508 4.649501 4.615095 4.773665 41 H 3.850618 3.808926 2.735909 3.877729 3.826517 42 H 5.347978 6.092031 5.429414 6.175790 6.119879 43 H 4.909747 5.041610 4.687472 5.084966 5.407191 44 H 2.750825 1.091679 2.187206 2.820509 4.242217 45 H 3.314890 1.091709 2.179465 2.760032 4.183188 46 H 5.977163 4.191802 2.764450 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787797 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455439 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937290 3.764351 2.456649 2.420234 25 C 4.154308 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237672 5.764881 10.338649 6.787227 27 C 4.890995 7.260245 6.598827 10.626966 7.436417 28 C 6.141498 8.544425 7.948744 11.976805 8.818224 29 C 6.575617 8.973488 8.566963 12.993198 9.585393 30 C 5.852705 8.172985 7.947436 12.766193 9.097028 31 C 4.503403 6.807091 6.584409 11.502308 7.754229 32 H 6.765169 7.987421 7.079934 8.921709 7.171895 33 H 5.695446 7.607672 7.195568 11.282167 8.062639 34 H 2.528597 4.285036 3.268253 7.144373 3.860614 35 H 2.120204 4.255055 4.326944 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738428 2.724065 4.589789 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184629 5.877628 4.636229 2.672975 3.405275 40 H 3.772195 4.022552 2.682771 4.600786 2.148847 41 H 4.930734 7.192731 6.354898 9.899633 7.007736 42 H 7.641417 10.040515 9.645605 14.019814 10.659512 43 H 6.483964 8.708280 8.626725 13.635176 9.850060 44 H 3.354168 5.081545 4.947944 9.821572 6.066598 45 H 2.562939 3.917231 3.497396 8.054338 4.422363 46 H 2.755919 4.794816 4.180334 8.563333 5.076356 47 H 2.696832 4.495052 4.398515 9.429383 5.584025 48 H 3.437351 5.711750 5.402552 10.237564 6.526033 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064662 7.974344 6.757397 27 C 8.753693 9.675561 9.449544 8.246405 7.150936 28 C 10.135477 11.061965 10.819598 9.598907 8.523077 29 C 10.860855 11.886313 11.773404 10.611635 9.455960 30 C 10.304105 11.426248 11.474092 10.408332 9.168030 31 C 8.939532 10.082258 10.184391 9.166566 7.897614 32 H 7.961471 8.409813 8.122327 7.342203 6.832990 33 H 9.074348 10.042595 10.102563 9.204849 8.143727 34 H 5.179022 6.061211 5.892630 4.777447 3.602346 35 H 6.795755 8.068046 8.396393 7.547402 6.171041 36 H 2.926239 4.245352 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794086 7.535906 6.541445 42 H 11.940594 12.956671 12.818195 11.637404 10.501594 43 H 11.006189 12.180325 12.314501 11.298480 10.026343 44 H 7.009802 8.170411 8.493577 7.737319 6.503321 45 H 5.354450 6.448459 6.740262 6.029050 4.845167 46 H 6.433732 7.419227 7.289216 6.132042 4.900404 47 H 6.785131 7.937618 8.078455 7.110155 5.798196 48 H 7.830437 8.931648 8.923164 7.811632 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489721 6.288516 7.070877 7.125298 33 H 3.023677 3.474722 3.842828 3.850822 3.438837 34 H 3.200933 3.614590 5.000958 5.882758 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288564 8.333958 9.611411 10.006654 9.159546 37 H 8.325745 9.173677 10.536566 11.145120 10.464835 38 H 10.067709 10.692656 12.078853 12.871387 12.364742 39 H 8.216002 8.306832 9.612535 10.720263 10.656628 40 H 5.950249 6.228671 7.581883 8.567263 8.372365 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944690 4.015157 45 H 3.456323 4.470862 5.686728 6.108036 5.410791 46 H 3.350499 3.703012 4.814120 5.530150 5.300859 47 H 4.011209 4.738131 5.668116 6.001975 5.446019 48 H 2.670071 3.182465 3.949123 4.294568 3.925149 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862873 4.853637 0.000000 35 H 2.791647 7.124064 4.752216 3.541859 0.000000 36 H 7.798277 8.806805 8.537955 5.323982 5.198299 37 H 9.082758 8.425511 9.243010 5.706013 6.799966 38 H 11.007770 9.174143 10.884081 7.083646 8.937505 39 H 9.486292 7.381324 9.486281 5.055293 8.092462 40 H 7.157361 6.448685 7.553568 2.814682 5.629191 41 H 3.371398 5.128033 4.042770 3.179068 4.515195 42 H 3.388391 7.834745 4.611958 6.934997 6.025917 43 H 2.133654 7.924417 3.976079 6.558098 4.528856 44 H 2.785125 5.162858 2.717448 3.615219 2.595564 45 H 4.093636 4.587896 3.808334 2.507204 3.089912 46 H 4.294053 7.284422 6.152552 2.665255 3.062199 47 H 4.448209 8.523814 6.767990 3.942098 2.518464 48 H 3.120801 7.771668 5.644172 3.757219 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879638 10.194103 7.491479 5.571802 42 H 11.069004 12.228262 13.945842 11.707574 9.593791 43 H 9.642460 11.080589 13.085184 11.601528 9.275514 44 H 5.970070 7.005052 8.972208 8.267475 6.075605 45 H 4.825256 5.458157 7.269062 6.604323 4.537429 46 H 5.807180 6.869189 8.447702 6.360266 4.012957 47 H 5.387671 6.975024 8.873106 7.526485 5.129239 48 H 6.709973 8.108907 9.924253 8.078633 5.685066 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941258 4.488311 0.000000 45 H 4.550861 7.162899 6.057596 1.779488 0.000000 46 H 3.532090 6.495018 6.137264 4.755937 4.368287 47 H 4.903766 6.924684 6.030561 4.929585 4.843700 48 H 3.521083 5.198985 4.637148 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243239165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000016 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2033 60. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000004389 -0.000002127 2 9 -0.000001201 -0.000001870 -0.000000525 3 9 0.000001998 0.000004371 0.000001483 4 8 0.000000753 0.000001083 0.000000478 5 7 -0.000003155 0.000001431 0.000001386 6 7 -0.000002623 0.000001660 0.000001598 7 7 -0.000003996 0.000002711 0.000002638 8 7 0.000000688 -0.000001432 -0.000000888 9 7 0.000001167 0.000001691 0.000000245 10 6 -0.000003826 0.000003830 0.000003211 11 6 -0.000003937 0.000001783 0.000002200 12 6 -0.000001867 -0.000000620 0.000000312 13 6 -0.000000285 0.000000245 0.000000132 14 6 0.000001365 -0.000001504 -0.000000976 15 6 0.000002841 -0.000001151 -0.000001350 16 6 0.000000405 -0.000002330 -0.000001219 17 6 -0.000000022 -0.000003930 -0.000001773 18 6 0.000000453 -0.000002224 -0.000001325 19 6 0.000001304 0.000000820 0.000000467 20 6 0.000000603 -0.000001426 -0.000000816 21 6 -0.000000114 -0.000002257 -0.000001160 22 6 0.000000005 -0.000001403 -0.000000821 23 6 0.000000917 0.000000185 -0.000000221 24 6 0.000001496 0.000001065 -0.000000138 25 6 0.000001520 0.000000156 -0.000000365 26 6 0.000000212 0.000000644 0.000000122 27 6 0.000001198 0.000002126 0.000000742 28 6 0.000000927 0.000002840 0.000001108 29 6 0.000000740 0.000001880 0.000000569 30 6 -0.000000198 0.000000176 0.000000277 31 6 -0.000000500 -0.000000317 -0.000000119 32 1 -0.000004064 0.000004266 0.000003339 33 1 -0.000003489 0.000001416 0.000001681 34 1 0.000000685 0.000000915 0.000000118 35 1 0.000000282 -0.000002468 -0.000001398 36 1 -0.000000230 -0.000004909 -0.000002306 37 1 -0.000000894 -0.000003415 -0.000001405 38 1 -0.000000542 -0.000002056 -0.000000797 39 1 0.000002419 0.000002180 0.000000364 40 1 0.000002076 0.000000795 -0.000000271 41 1 0.000001474 0.000003111 0.000001020 42 1 0.000000689 0.000002314 0.000000972 43 1 -0.000000798 -0.000000597 -0.000000041 44 1 -0.000002711 -0.000001253 0.000000055 45 1 -0.000002227 -0.000000780 0.000000332 46 1 0.000003497 -0.000000177 -0.000001173 47 1 0.000003520 -0.000002342 -0.000002212 48 1 0.000003186 -0.000000838 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004909 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000077 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -1.46D-11 DEPred=-3.08D-11 R= 4.73D-01 Trust test= 4.73D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-8.27206235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 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-0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.355737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929921 6.648874 2 9 0 -2.037568 10.789938 2.893226 3 9 0 2.327136 9.578274 -0.075647 4 8 0 1.106921 8.410596 4.411570 5 7 0 1.141260 11.148672 5.065996 6 7 0 2.166206 10.869309 5.895501 7 7 0 2.746625 12.497979 4.439407 8 7 0 -0.478319 7.356339 6.487916 9 7 0 3.707271 4.247045 12.059645 10 6 0 3.101870 11.703099 5.483601 11 6 0 1.508010 12.114916 4.202010 12 6 0 -0.087011 10.386184 5.128831 13 6 0 -0.047948 9.169276 4.169091 14 6 0 -1.327990 8.296894 4.356261 15 6 0 -1.292877 7.067520 3.438566 16 6 0 -1.457410 7.850998 5.789334 17 6 0 -2.195853 7.247647 8.025642 18 6 0 -0.874418 7.014066 7.765969 19 6 0 2.936631 4.718699 11.336196 20 6 0 0.109128 6.433435 8.698339 21 6 0 -0.140610 6.390736 10.075611 22 6 0 0.781071 5.827113 10.943560 23 6 0 1.976456 5.303322 10.438317 24 6 0 2.241963 5.350215 9.066008 25 6 0 1.311252 5.912890 8.205221 26 6 0 0.046134 9.669476 2.732558 27 6 0 1.161512 9.374755 1.949900 28 6 0 1.245196 9.874592 0.659130 29 6 0 0.256638 10.669357 0.100957 30 6 0 -0.860705 10.970363 0.873274 31 6 0 -0.943754 10.468658 2.161023 32 1 0 4.072723 11.744255 5.955812 33 1 0 0.845883 12.498921 3.437791 34 1 0 1.017192 8.018943 5.297467 35 1 0 -2.197835 8.911695 4.109465 36 1 0 -2.752764 7.038206 8.926561 37 1 0 -1.053528 6.817906 10.477053 38 1 0 0.588002 5.797015 12.009903 39 1 0 3.171674 4.944651 8.683180 40 1 0 1.506365 5.947824 7.139669 41 1 0 1.959982 8.766587 2.354908 42 1 0 0.366801 11.039883 -0.911003 43 1 0 -1.666939 11.587386 0.494311 44 1 0 -0.928738 11.038038 4.887283 45 1 0 -0.183390 10.043588 6.160901 46 1 0 -0.398664 6.477199 3.647650 47 1 0 -2.175083 6.444807 3.602903 48 1 0 -1.273740 7.373823 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810726 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451605 3.867114 5.505356 2.815406 0.000000 6 N 5.960521 5.166399 6.111242 3.060948 1.347826 7 N 7.639470 5.310046 5.393177 4.404101 2.188708 8 N 2.556190 5.209862 7.475823 2.817030 4.361959 9 N 9.345986 12.642621 13.326367 9.087905 10.155194 10 C 7.238160 5.827326 6.001694 3.996204 2.079849 11 C 6.595549 4.004948 5.040225 3.731859 1.347073 12 C 4.076949 2.994265 5.793739 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438192 3.838432 15 C 3.720600 3.835148 5.635430 2.917126 5.022883 16 C 1.736436 4.166701 7.190568 2.964318 4.260394 17 C 1.717912 6.238155 9.566616 5.032126 5.925692 18 C 2.540383 6.273257 8.849636 4.138598 5.333646 19 C 8.191568 11.527634 12.418418 8.057815 9.158783 20 C 3.985552 7.568802 9.580835 4.825054 6.040916 21 C 4.699343 8.633544 10.922371 6.141460 7.026904 22 C 6.073926 9.868244 11.742421 7.031889 7.936906 23 C 6.757824 10.155971 11.355246 6.836148 7.982950 24 C 6.292910 9.274061 10.072417 5.684896 7.129778 25 C 4.976890 7.950943 9.112619 4.546655 6.107130 26 C 5.236908 2.371300 3.619019 2.351410 2.971912 27 C 6.417845 3.623081 2.345834 2.644315 3.585700 28 C 7.574768 4.074994 1.341006 4.030287 4.588524 29 C 7.794421 3.615893 2.347043 4.940280 5.065957 30 C 6.857565 2.344731 3.605647 4.789937 4.649579 31 C 5.537858 1.354906 4.061304 3.675030 3.639859 32 H 8.034091 6.901146 6.642066 4.721646 3.120891 33 H 6.760394 3.395801 4.802972 4.210794 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140728 35 H 2.828369 2.243372 6.199584 3.356156 4.131413 36 H 2.455134 7.140597 10.644110 6.096374 6.852979 37 H 4.420621 8.617413 11.419631 6.632818 7.269949 38 H 6.775506 10.720853 12.782136 8.052002 8.784313 39 H 7.120267 9.737924 9.944886 5.875596 7.463007 40 H 4.914756 7.351042 8.118782 3.696935 5.610904 41 H 6.586724 4.512665 2.588674 2.254840 3.700626 42 H 8.827153 4.507285 2.583996 5.982534 6.027947 43 H 7.275876 2.555011 4.507107 5.755971 5.383192 44 H 4.111736 2.295064 6.112470 3.357627 2.080642 45 H 3.526777 3.830498 6.738975 2.718772 2.043214 46 H 4.207054 4.674921 5.559639 2.566785 5.119153 47 H 3.479380 4.404852 6.604568 3.910220 5.938444 48 H 4.615489 3.536423 4.889419 3.290636 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436826 6.405710 0.000000 9 N 9.177468 11.272478 7.630926 0.000000 10 C 1.319218 1.359549 5.720204 9.960100 0.000000 11 C 2.202878 1.318052 5.640472 11.335014 2.086254 12 C 2.428617 3.600622 3.343680 10.006087 3.468298 13 C 3.282237 4.354649 2.974712 10.029500 4.250829 14 C 4.603910 5.853078 2.480028 10.054713 5.700596 15 C 5.696963 6.841721 3.169457 10.357584 6.707053 16 C 4.717210 6.410199 1.300509 8.887024 5.976554 17 C 6.056525 8.053271 2.307886 7.753945 7.374205 18 C 5.254231 7.365547 1.381110 6.861773 6.557980 19 C 8.247710 10.398029 6.490366 1.157463 9.113837 20 C 5.635995 7.865977 2.466336 5.387514 6.860059 21 C 6.546169 8.797803 3.730682 4.830941 7.734432 22 C 7.268097 9.521968 4.876203 3.507835 8.350119 23 C 7.187029 9.399105 5.083942 2.596179 8.171469 24 C 6.365394 8.529399 4.251003 3.510836 7.343856 25 C 5.534604 7.720431 2.869712 4.834514 6.643798 26 C 3.992307 4.266898 4.441663 11.393034 4.587089 27 C 4.337150 4.297064 5.230358 11.618142 4.655450 28 C 5.409002 4.840139 6.579274 12.950013 5.483265 29 C 6.104357 5.325979 7.232531 14.005826 6.175502 30 C 5.864740 5.297523 6.688169 13.827664 6.123236 31 C 4.876341 4.788327 5.350249 12.582655 5.378703 32 H 2.098565 2.150842 6.344204 9.674630 1.080385 33 H 3.230979 2.148501 6.123963 12.272626 3.147721 34 H 3.130888 4.877393 2.023059 8.196998 4.237160 35 H 5.105588 6.117024 3.321581 10.946899 6.145491 36 H 6.932600 8.954717 3.349821 7.703172 8.239657 37 H 6.911668 9.119077 4.066200 5.637298 8.128161 38 H 8.099678 10.338035 5.836169 3.483493 9.153905 39 H 6.624477 8.674275 4.894678 3.489131 7.477888 40 H 5.119019 7.192649 2.519458 5.651795 6.197693 41 H 4.123078 4.345945 5.001587 10.847174 4.440240 42 H 7.042404 6.034608 8.308233 15.017959 6.986517 43 H 6.661943 5.989366 7.432219 14.714607 6.902749 44 H 3.259395 3.979989 4.039779 10.911138 4.128402 45 H 2.504567 4.191965 2.723092 9.139602 3.742412 46 H 5.560757 6.838824 2.974280 9.622574 6.552441 47 H 6.609010 7.846263 3.468890 10.533220 7.683287 48 H 6.028152 6.827845 4.174217 11.317461 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822716 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956591 2.519848 1.506411 2.483348 17 C 7.213118 4.763313 4.814473 3.913882 4.678577 18 C 6.663065 4.352665 4.273818 3.671170 4.347917 19 C 10.375046 8.932759 8.948896 8.928044 9.261655 20 C 7.379232 5.329548 5.293731 4.938769 5.480228 21 C 8.365606 6.359018 6.528082 6.144451 6.770238 22 C 9.247346 7.439743 7.599392 7.344418 7.884466 23 C 9.247095 7.634397 7.638521 7.541369 7.924484 24 C 8.364110 6.803416 6.618815 6.603726 6.863842 25 C 7.384412 5.606218 5.361140 5.240570 5.552986 26 C 3.205706 2.504700 1.524034 2.531523 3.010245 27 C 3.563782 3.561937 2.535709 3.626290 3.682864 28 C 4.200015 4.691985 3.806509 4.772755 4.695395 29 C 4.524844 5.047554 4.346577 5.123205 5.149161 30 C 4.242794 4.364588 3.842772 4.415539 4.690382 31 C 3.589839 3.090096 2.554055 3.111794 3.649896 32 H 3.129051 4.453273 5.177143 6.603829 7.549705 33 H 1.081621 2.862440 3.524240 4.819371 5.837329 34 H 4.268245 2.617543 1.931585 2.542245 3.114023 35 H 4.899232 2.769260 2.166084 1.093398 2.161027 36 H 8.139322 5.721709 5.872905 4.949942 5.678928 37 H 8.602089 6.501556 6.806652 6.302922 7.046977 38 H 10.085904 8.298509 8.558908 8.276391 8.866775 39 H 8.617503 7.270674 6.970683 7.085672 7.207272 40 H 6.831022 5.126535 4.649514 4.615091 4.773641 41 H 3.850633 3.808927 2.735910 3.877730 3.826518 42 H 5.347987 6.092033 5.429415 6.175789 6.119882 43 H 4.909748 5.041610 4.687472 5.084966 5.407194 44 H 2.750819 1.091679 2.187204 2.820506 4.242215 45 H 3.314888 1.091709 2.179466 2.760032 4.183187 46 H 5.977171 4.191800 2.764450 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240591 2.809019 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399727 26 C 3.861527 6.237669 5.764881 10.338653 6.787229 27 C 4.890996 7.260244 6.598828 10.626968 7.436418 28 C 6.141499 8.544423 7.948745 11.976808 8.818225 29 C 6.575617 8.973486 8.566963 12.993202 9.585394 30 C 5.852704 8.172981 7.947435 12.766198 9.097029 31 C 4.503402 6.807087 6.584409 11.502314 7.754230 32 H 6.765171 7.987410 7.079941 8.921753 7.171913 33 H 5.695446 7.607655 7.195568 11.282193 8.062648 34 H 2.528596 4.285032 3.268252 7.144376 3.860615 35 H 2.120205 4.255057 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636229 2.672974 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354899 9.899635 7.007737 42 H 7.641417 10.040512 9.645605 14.019818 10.659513 43 H 6.483962 8.708274 8.626724 13.635182 9.850061 44 H 3.354164 5.081530 4.947943 9.821589 6.066604 45 H 2.562936 3.917213 3.497395 8.054357 4.422371 46 H 2.755917 4.794820 4.180325 8.563308 5.076340 47 H 2.696833 4.495065 4.398512 9.429363 5.584015 48 H 3.437351 5.711757 5.402548 10.237545 6.526023 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095298 9.064666 7.974351 6.757404 27 C 8.753689 9.675558 9.449546 8.246411 7.150942 28 C 10.135473 11.061962 10.819600 9.598913 8.523083 29 C 10.860853 11.886312 11.773407 10.611641 9.455966 30 C 10.304102 11.426247 11.474096 10.408338 9.168036 31 C 8.939530 10.082258 10.184396 9.166574 7.897620 32 H 7.961474 8.409826 8.122364 7.342257 6.833036 33 H 9.074345 10.042599 10.102583 9.204882 8.143756 34 H 5.179018 6.061208 5.892633 4.777455 3.602355 35 H 6.795757 8.068047 8.396394 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346641 9.153977 8.794087 7.535912 6.541452 42 H 11.940592 12.956669 12.818197 11.637410 10.501600 43 H 11.006187 12.180324 12.314505 11.298487 10.026348 44 H 7.009801 8.170415 8.493591 7.737339 6.503339 45 H 5.354448 6.448463 6.740278 6.029074 4.845191 46 H 6.433719 7.419211 7.289192 6.132014 4.900378 47 H 6.785128 7.937610 8.078437 7.110130 5.798172 48 H 7.830430 8.931637 8.923147 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559451 5.489719 6.288513 7.070873 7.125294 33 H 3.023692 3.474745 3.842852 3.850842 3.438849 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018162 4.061891 36 H 7.288559 8.333956 9.611409 10.006650 9.159540 37 H 8.325738 9.173669 10.536558 11.145114 10.464829 38 H 10.067706 10.692651 12.078848 12.871383 12.364739 39 H 8.216013 8.306843 9.612545 10.720273 10.656638 40 H 5.950261 6.228683 7.581894 8.567273 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944690 4.015156 45 H 3.456324 4.470864 5.686730 6.108038 5.410792 46 H 3.350503 3.703017 4.814126 5.530158 5.300865 47 H 4.011209 4.738131 5.668115 6.001976 5.446019 48 H 2.670071 3.182462 3.949122 4.294571 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862883 4.853652 0.000000 35 H 2.791644 7.124064 4.752216 3.541858 0.000000 36 H 7.798271 8.806788 8.537931 5.323978 5.198300 37 H 9.082752 8.425495 9.242991 5.706004 6.799968 38 H 11.007768 9.174146 10.884077 7.083640 8.937507 39 H 9.486303 7.381398 9.486327 5.055306 8.092462 40 H 7.157370 6.448746 7.553609 2.814700 5.629190 41 H 3.371398 5.128030 4.042793 3.179069 4.515193 42 H 3.388392 7.834740 4.611976 6.934998 6.025914 43 H 2.133653 7.924413 3.976084 6.558098 4.528853 44 H 2.785123 5.162859 2.717441 3.615222 2.595562 45 H 4.093637 4.587900 3.808331 2.507210 3.089913 46 H 4.294058 7.284421 6.152566 2.665243 3.062199 47 H 4.448210 8.523814 6.767998 3.942091 2.518464 48 H 3.120805 7.771664 5.644185 3.757209 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288178 4.957761 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879630 10.194097 7.491490 5.571816 42 H 11.069001 12.228256 13.945838 11.707584 9.593801 43 H 9.642453 11.080584 13.085182 11.601537 9.275522 44 H 5.970050 7.005042 8.972209 8.267502 6.075628 45 H 4.825234 5.458143 7.269061 6.604356 4.537461 46 H 5.807187 6.869182 8.447687 6.360233 4.012925 47 H 5.387687 6.975029 8.873101 7.526453 5.129208 48 H 6.709982 8.108905 9.924245 8.078606 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550864 7.162900 6.057596 1.779488 0.000000 46 H 3.532094 6.495025 6.137270 4.755935 4.368284 47 H 4.903766 6.924684 6.030561 4.929582 4.843699 48 H 3.521078 5.198987 4.637154 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240380480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000015 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2208 1207. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1281 224. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000004349 -0.000002109 2 9 -0.000001213 -0.000001900 -0.000000578 3 9 0.000001961 0.000004337 0.000001529 4 8 0.000000749 0.000001361 0.000000382 5 7 -0.000002713 0.000000861 0.000001537 6 7 -0.000003306 0.000002314 0.000001984 7 7 -0.000003997 0.000003554 0.000002932 8 7 0.000000868 -0.000001211 -0.000000802 9 7 0.000001268 0.000001651 0.000000499 10 6 -0.000003832 0.000002908 0.000002528 11 6 -0.000003431 0.000001742 0.000001867 12 6 -0.000002047 -0.000000245 0.000000525 13 6 0.000000124 -0.000000035 -0.000000037 14 6 0.000000682 -0.000001632 -0.000001131 15 6 0.000002933 -0.000001217 -0.000001506 16 6 0.000000744 -0.000002246 -0.000001262 17 6 0.000000009 -0.000003982 -0.000001987 18 6 0.000000487 -0.000002255 -0.000001340 19 6 0.000001205 0.000000915 0.000000099 20 6 0.000000584 -0.000001440 -0.000000874 21 6 -0.000000194 -0.000002226 -0.000001010 22 6 -0.000000095 -0.000001433 -0.000000620 23 6 0.000000895 0.000000189 -0.000000254 24 6 0.000001812 0.000000959 -0.000000115 25 6 0.000001515 0.000000204 -0.000000411 26 6 0.000000232 0.000000675 0.000000300 27 6 0.000000935 0.000002291 0.000000804 28 6 0.000001271 0.000002787 0.000001020 29 6 0.000000446 0.000001829 0.000000796 30 6 -0.000000259 0.000000262 0.000000156 31 6 -0.000000313 -0.000000344 -0.000000005 32 1 -0.000004137 0.000004269 0.000003298 33 1 -0.000003612 0.000001316 0.000001662 34 1 0.000000692 0.000000874 0.000000239 35 1 0.000000319 -0.000002555 -0.000001297 36 1 -0.000000253 -0.000004934 -0.000002342 37 1 -0.000000877 -0.000003516 -0.000001421 38 1 -0.000000572 -0.000002090 -0.000000819 39 1 0.000002409 0.000002246 0.000000361 40 1 0.000002102 0.000000805 -0.000000214 41 1 0.000001518 0.000003007 0.000001027 42 1 0.000000713 0.000002346 0.000000894 43 1 -0.000000742 -0.000000570 -0.000000062 44 1 -0.000002644 -0.000001318 0.000000216 45 1 -0.000002224 -0.000000892 0.000000209 46 1 0.000003466 -0.000000237 -0.000001158 47 1 0.000003558 -0.000002287 -0.000002199 48 1 0.000003121 -0.000000789 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000098 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -3.05D-11 DEPred=-1.36D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12974 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.79227320D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 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-0.00000 -0.01013 D11 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13685 D12 -3.07273 0.00000 0.00000 -0.00000 -0.00000 -3.07273 D13 0.07424 0.00000 0.00000 0.00000 0.00000 0.07424 D14 -1.58702 -0.00000 0.00000 -0.00002 -0.00002 -1.58703 D15 2.55856 0.00000 0.00000 -0.00002 -0.00002 2.55854 D16 0.50387 -0.00000 0.00000 -0.00002 -0.00002 0.50385 D17 1.46811 -0.00000 0.00000 -0.00002 -0.00002 1.46809 D18 -0.66950 -0.00000 0.00000 -0.00002 -0.00002 -0.66952 D19 -2.72419 -0.00000 0.00000 -0.00002 -0.00002 -2.72421 D20 -0.00372 0.00000 0.00000 0.00001 0.00001 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 -0.00000 0.00000 -0.00001 -0.00001 -0.00208 D23 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D24 0.00720 0.00000 0.00000 0.00000 0.00000 0.00720 D25 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D28 0.01187 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.821243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.929853 6.648852 2 9 0 -2.037565 10.789960 2.893239 3 9 0 2.327117 9.578267 -0.075654 4 8 0 1.106907 8.410581 4.411560 5 7 0 1.141284 11.148643 5.066002 6 7 0 2.166214 10.869271 5.895522 7 7 0 2.746681 12.497914 4.439415 8 7 0 -0.478323 7.356353 6.487916 9 7 0 3.707299 4.247137 12.059667 10 6 0 3.101900 11.703035 5.483619 11 6 0 1.508062 12.114869 4.202008 12 6 0 -0.087002 10.386177 5.128834 13 6 0 -0.047956 9.169273 4.169089 14 6 0 -1.328007 8.296902 4.356260 15 6 0 -1.292916 7.067538 3.438551 16 6 0 -1.457421 7.850991 5.789329 17 6 0 -2.195873 7.247583 8.025619 18 6 0 -0.874427 7.014049 7.765960 19 6 0 2.936655 4.718770 11.336209 20 6 0 0.109127 6.433439 8.698335 21 6 0 -0.140632 6.390707 10.075603 22 6 0 0.781057 5.827105 10.943557 23 6 0 1.976471 5.303369 10.438324 24 6 0 2.241998 5.350295 9.066020 25 6 0 1.311279 5.912948 8.205228 26 6 0 0.046125 9.669478 2.732558 27 6 0 1.161497 9.374750 1.949895 28 6 0 1.245183 9.874594 0.659128 29 6 0 0.256631 10.669372 0.100963 30 6 0 -0.860706 10.970386 0.873285 31 6 0 -0.943756 10.468674 2.161031 32 1 0 4.072749 11.744178 5.955840 33 1 0 0.845949 12.498877 3.437778 34 1 0 1.017183 8.018937 5.297461 35 1 0 -2.197847 8.911716 4.109478 36 1 0 -2.752789 7.038113 8.926528 37 1 0 -1.053573 6.817834 10.477037 38 1 0 0.587971 5.796981 12.009896 39 1 0 3.171731 4.944774 8.683200 40 1 0 1.506409 5.947907 7.139680 41 1 0 1.959962 8.766570 2.354896 42 1 0 0.366795 11.039904 -0.910996 43 1 0 -1.666934 11.587420 0.494328 44 1 0 -0.928718 11.038046 4.887291 45 1 0 -0.183385 10.043577 6.160902 46 1 0 -0.398704 6.477208 3.647615 47 1 0 -2.175124 6.444830 3.602893 48 1 0 -1.273792 7.373854 2.390211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810757 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670122 4.225452 4.794527 0.000000 5 N 5.451657 3.867122 5.505353 2.815396 0.000000 6 N 5.960559 5.166407 6.111262 3.060952 1.347826 7 N 7.639523 5.310064 5.393164 4.404080 2.188708 8 N 2.556191 5.209855 7.475818 2.817021 4.361929 9 N 9.345987 12.642602 13.326360 9.087896 10.155125 10 C 7.238202 5.827339 6.001703 3.996193 2.079849 11 C 6.595608 4.004964 5.040198 3.731834 1.347073 12 C 4.077001 2.994265 5.793736 2.417205 1.447062 13 C 4.023623 2.865827 4.881197 1.402894 2.477226 14 C 2.840361 2.976447 5.885889 2.438193 3.838431 15 C 3.720568 3.835139 5.635427 2.917133 5.022882 16 C 1.736437 4.166707 7.190566 2.964316 4.260397 17 C 1.717912 6.238174 9.566617 5.032131 5.925725 18 C 2.540384 6.273261 8.849634 4.138597 5.333641 19 C 8.191569 11.527617 12.418409 8.057805 9.158718 20 C 3.985553 7.568798 9.580831 4.825049 6.040889 21 C 4.699342 8.633547 10.922378 6.141468 7.026902 22 C 6.073926 9.868241 11.742425 7.031893 7.936888 23 C 6.757825 10.155957 11.355239 6.836139 7.982894 24 C 6.292912 9.274041 10.072398 5.684874 7.129695 25 C 4.976893 7.950926 9.112601 4.546631 6.107056 26 C 5.236924 2.371300 3.619019 2.351409 2.971912 27 C 6.417853 3.623081 2.345834 2.644314 3.585697 28 C 7.574777 4.074995 1.341005 4.030285 4.588523 29 C 7.794434 3.615893 2.347044 4.940279 5.065958 30 C 6.857585 2.344731 3.605648 4.789937 4.649583 31 C 5.537880 1.354906 4.061305 3.675030 3.639863 32 H 8.034128 6.901159 6.642087 4.721640 3.120891 33 H 6.760458 3.395817 4.802918 4.210761 2.135760 34 H 4.205373 4.773923 5.746112 0.972758 3.140706 35 H 2.828371 2.243375 6.199591 3.356157 4.131413 36 H 2.455134 7.140621 10.644111 6.096381 6.853022 37 H 4.420619 8.617425 11.419647 6.632837 7.269979 38 H 6.775505 10.720854 12.782147 8.052013 8.784309 39 H 7.120270 9.737896 9.944856 5.875562 7.462897 40 H 4.914760 7.351020 8.118752 3.696892 5.610803 41 H 6.586727 4.512665 2.588674 2.254838 3.700621 42 H 8.827166 4.507285 2.583996 5.982533 6.027948 43 H 7.275899 2.555012 4.507107 5.755971 5.383198 44 H 4.111802 2.295066 6.112466 3.357627 2.080644 45 H 3.526833 3.830495 6.738973 2.718773 2.043214 46 H 4.207028 4.674909 5.559623 2.566790 5.119149 47 H 3.479326 4.404848 6.604568 3.910224 5.938443 48 H 4.615457 3.536406 4.889425 3.290651 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436790 6.405674 0.000000 9 N 9.177379 11.272371 7.630928 0.000000 10 C 1.319218 1.359549 5.720163 9.959987 0.000000 11 C 2.202878 1.318052 5.640441 11.334931 2.086253 12 C 2.428616 3.600623 3.343661 10.006047 3.468297 13 C 3.282243 4.354644 2.974702 10.029486 4.250828 14 C 4.603910 5.853075 2.480031 10.054720 5.700593 15 C 5.696970 6.841714 3.169481 10.357628 6.707052 16 C 4.717206 6.410198 1.300509 8.887026 5.976548 17 C 6.056545 8.053302 2.307886 7.753945 7.374227 18 C 5.254215 7.365534 1.381111 6.861773 6.557961 19 C 8.247625 10.397930 6.490367 1.157463 9.113731 20 C 5.635954 7.865936 2.466337 5.387514 6.860010 21 C 6.546155 8.797793 3.730684 4.830940 7.734414 22 C 7.268065 9.521935 4.876205 3.507833 8.350078 23 C 7.186954 9.399022 5.083943 2.596179 8.171378 24 C 6.365288 8.529281 4.251004 3.510838 7.343728 25 C 5.534509 7.720330 2.869713 4.834515 6.643688 26 C 3.992320 4.266897 4.441656 11.393021 4.587096 27 C 4.337167 4.297053 5.230351 11.618133 4.655457 28 C 5.409021 4.840132 6.579269 12.950003 5.483276 29 C 6.104374 5.325982 7.232526 14.005814 6.175517 30 C 5.864754 5.297534 6.688164 13.827650 6.123251 31 C 4.876353 4.788337 5.350243 12.582640 5.378715 32 H 2.098564 2.150842 6.344160 9.674496 1.080385 33 H 3.230979 2.148502 6.123936 12.272551 3.147721 34 H 3.130872 4.877360 2.023052 8.196989 4.237132 35 H 5.105586 6.117028 3.321578 10.946896 6.145490 36 H 6.932630 8.954763 3.349820 7.703171 8.239691 37 H 6.911690 9.119107 4.066202 5.637296 8.128184 38 H 8.099663 10.338022 5.836170 3.483490 9.153885 39 H 6.624340 8.674117 4.894679 3.489134 7.477720 40 H 5.118896 7.192517 2.519460 5.651797 6.197551 41 H 4.123096 4.345926 5.001580 10.847167 4.440243 42 H 7.042422 6.034612 8.308229 15.017947 6.986533 43 H 6.661956 5.989383 7.432215 14.714591 6.902765 44 H 3.259390 3.979996 4.039767 10.911099 4.128402 45 H 2.504558 4.191965 2.723068 9.139561 3.742407 46 H 5.560765 6.838808 2.974314 9.622634 6.552435 47 H 6.609013 7.846258 3.468915 10.533270 7.683283 48 H 6.028167 6.827842 4.174238 11.317508 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331489 1.550320 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822706 3.914671 2.549686 1.534522 0.000000 16 C 5.430869 2.956598 2.519849 1.506411 2.483349 17 C 7.213155 4.763347 4.814485 3.913881 4.678562 18 C 6.663061 4.352668 4.273819 3.671172 4.347927 19 C 10.374969 8.932721 8.948882 8.928049 9.261695 20 C 7.379202 5.329535 5.293726 4.938772 5.480250 21 C 8.365605 6.359023 6.528087 6.144455 6.770253 22 C 9.247324 7.439736 7.599393 7.344422 7.884489 23 C 9.247031 7.634365 7.638509 7.541374 7.924519 24 C 8.364015 6.803366 6.618793 6.603732 6.863888 25 C 7.384329 5.606172 5.361118 5.240575 5.553028 26 C 3.205695 2.504699 1.524033 2.531523 3.010241 27 C 3.563758 3.561936 2.535709 3.626290 3.682861 28 C 4.199993 4.691983 3.806509 4.772756 4.695391 29 C 4.524833 5.047551 4.346576 5.123206 5.149155 30 C 4.242794 4.364587 3.842772 4.415541 4.690375 31 C 3.589841 3.090095 2.554055 3.111795 3.649890 32 H 3.129050 4.453272 5.177144 6.603827 7.549706 33 H 1.081621 2.862441 3.524223 4.819365 5.837310 34 H 4.268213 2.617534 1.931584 2.542251 3.114043 35 H 4.899237 2.769258 2.166084 1.093398 2.161027 36 H 8.139373 5.721751 5.872920 4.949940 5.678908 37 H 8.602125 6.501585 6.806669 6.302926 7.046980 38 H 10.085900 8.298513 8.558914 8.276396 8.866793 39 H 8.617375 7.270607 6.970651 7.085677 7.207326 40 H 6.830911 5.126470 4.649479 4.615097 4.773694 41 H 3.850603 3.808926 2.735909 3.877729 3.826517 42 H 5.347976 6.092030 5.429414 6.175790 6.119876 43 H 4.909755 5.041609 4.687472 5.084967 5.407187 44 H 2.750829 1.091679 2.187206 2.820513 4.242219 45 H 3.314892 1.091709 2.179465 2.760030 4.183188 46 H 5.977151 4.191802 2.764448 2.162653 1.091702 47 H 6.787794 4.714125 3.502572 2.171484 1.092275 48 H 5.787793 4.240592 2.809023 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738643 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265627 1.438717 2.791342 24 C 5.538582 4.937291 3.764351 2.456650 2.420234 25 C 4.154308 3.756811 2.486502 3.724373 1.399728 26 C 3.861528 6.237678 5.764881 10.338640 6.787224 27 C 4.890995 7.260248 6.598827 10.626958 7.436413 28 C 6.141499 8.544428 7.948744 11.976797 8.818221 29 C 6.575619 8.973494 8.566964 12.993189 9.585390 30 C 5.852708 8.172993 7.947438 12.766184 9.097026 31 C 4.503406 6.807100 6.584411 11.502299 7.754226 32 H 6.765162 7.987425 7.079915 8.921628 7.171856 33 H 5.695450 7.607697 7.195567 11.282124 8.062624 34 H 2.528597 4.285039 3.268252 7.144365 3.860610 35 H 2.120204 4.255056 4.326943 9.806607 5.702770 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738427 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184629 5.877629 4.636230 2.672975 3.405275 40 H 3.772196 4.022553 2.682772 4.600787 2.148847 41 H 4.930732 7.192731 6.354896 9.899626 7.007732 42 H 7.641419 10.040520 9.645605 14.019805 10.659510 43 H 6.483968 8.708289 8.626727 13.635167 9.850058 44 H 3.354180 5.081574 4.947953 9.821553 6.066596 45 H 2.562942 3.917252 3.497398 8.054317 4.422355 46 H 2.755921 4.794811 4.180344 8.563364 5.076375 47 H 2.696829 4.495036 4.398517 9.429409 5.584037 48 H 3.437351 5.711742 5.402558 10.237588 6.526046 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043974 9.095299 9.064655 7.974330 6.757384 27 C 8.753695 9.675561 9.449537 8.246391 7.150923 28 C 10.135480 11.061965 10.819591 9.598894 8.523065 29 C 10.860858 11.886313 11.773397 10.611622 9.455949 30 C 10.304107 11.426247 11.474085 10.408319 9.168020 31 C 8.939534 10.082257 10.184384 9.166554 7.897603 32 H 7.961449 8.409775 8.122257 7.342112 6.832913 33 H 9.074348 10.042583 10.102527 9.204797 8.143683 34 H 5.179025 6.061212 5.892623 4.777432 3.602331 35 H 6.795753 8.068044 8.396391 7.547400 6.171040 36 H 2.926238 4.245352 5.259349 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346648 9.153981 8.794079 7.535892 6.541431 42 H 11.940597 12.956671 12.818188 11.637392 10.501583 43 H 11.006191 12.180324 12.314493 11.298468 10.026333 44 H 7.009809 8.170410 8.493563 7.737295 6.503301 45 H 5.354453 6.448456 6.740244 6.029021 4.845140 46 H 6.433747 7.419248 7.289244 6.132076 4.900435 47 H 6.785135 7.937628 8.078477 7.110185 5.798223 48 H 7.830445 8.931661 8.923185 7.811658 6.529261 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559462 5.489733 6.288532 7.070895 7.125314 33 H 3.023665 3.474699 3.842805 3.850808 3.438834 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739622 4.020373 4.968552 5.018169 4.061898 36 H 7.288571 8.333962 9.611415 10.006660 9.159556 37 H 8.325753 9.173686 10.536574 11.145129 10.464843 38 H 10.067712 10.692660 12.078857 12.871389 12.364744 39 H 8.215983 8.306812 9.612515 10.720244 10.656610 40 H 5.950231 6.228651 7.581865 8.567247 8.372350 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894571 4.944685 4.015152 45 H 3.456323 4.470863 5.686728 6.108035 5.410788 46 H 3.350491 3.703003 4.814110 5.530140 5.300850 47 H 4.011208 4.738130 5.668116 6.001975 5.446018 48 H 2.670070 3.182468 3.949125 4.294566 3.925144 31 32 33 34 35 31 C 0.000000 32 H 6.418162 0.000000 33 H 2.992465 4.162024 0.000000 34 H 4.436630 4.862856 4.853618 0.000000 35 H 2.791650 7.124062 4.752221 3.541860 0.000000 36 H 7.798288 8.806815 8.537988 5.323986 5.198299 37 H 9.082766 8.425512 9.243030 5.706022 6.799964 38 H 11.007772 9.174116 10.884078 7.083649 8.937502 39 H 9.486274 7.381207 9.486211 5.055273 8.092461 40 H 7.157345 6.448592 7.553509 2.814654 5.629191 41 H 3.371397 5.128042 4.042743 3.179068 4.515197 42 H 3.388391 7.834764 4.611944 6.934997 6.025922 43 H 2.133654 7.924433 3.976083 6.558098 4.528860 44 H 2.785121 5.162857 2.717454 3.615217 2.595565 45 H 4.093634 4.587893 3.808337 2.507202 3.089904 46 H 4.294044 7.284419 6.152535 2.665268 3.062199 47 H 4.448208 8.523812 6.767986 3.942106 2.518466 48 H 3.120795 7.771676 5.644162 3.757233 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482343 0.000000 41 H 8.269457 8.879647 10.194108 7.491458 5.571780 42 H 11.069011 12.228271 13.945845 11.707556 9.593776 43 H 9.642472 11.080597 13.085186 11.601511 9.275501 44 H 5.970103 7.005072 8.972213 8.267441 6.075575 45 H 4.825281 5.458175 7.269064 6.604286 4.537392 46 H 5.807172 6.869198 8.447720 6.360304 4.012995 47 H 5.387650 6.975017 8.873111 7.526523 5.129277 48 H 6.709962 8.108909 9.924264 8.078664 5.685094 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462857 5.941253 4.488306 0.000000 45 H 4.550864 7.162897 6.057593 1.779487 0.000000 46 H 3.532082 6.495007 6.137255 4.755939 4.368290 47 H 4.903765 6.924684 6.030561 4.929588 4.843699 48 H 3.521090 5.198982 4.637141 4.447559 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723257 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2247364505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000036 -0.000019 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000004368 -0.000002151 2 9 -0.000001189 -0.000001879 -0.000000519 3 9 0.000001999 0.000004374 0.000001472 4 8 0.000000744 0.000001028 0.000000480 5 7 -0.000003192 0.000001638 0.000001281 6 7 -0.000002505 0.000001451 0.000001587 7 7 -0.000004110 0.000002544 0.000002571 8 7 0.000000641 -0.000001485 -0.000000895 9 7 0.000001157 0.000001672 0.000000186 10 6 -0.000003800 0.000004031 0.000003295 11 6 -0.000004010 0.000001822 0.000002271 12 6 -0.000001858 -0.000000704 0.000000271 13 6 -0.000000361 0.000000292 0.000000172 14 6 0.000001500 -0.000001548 -0.000000935 15 6 0.000002851 -0.000001122 -0.000001318 16 6 0.000000272 -0.000002262 -0.000001225 17 6 -0.000000004 -0.000003908 -0.000001740 18 6 0.000000475 -0.000002245 -0.000001287 19 6 0.000001310 0.000000833 0.000000570 20 6 0.000000631 -0.000001428 -0.000000792 21 6 -0.000000062 -0.000002253 -0.000001261 22 6 0.000000026 -0.000001402 -0.000000860 23 6 0.000000882 0.000000194 -0.000000244 24 6 0.000001430 0.000001094 -0.000000157 25 6 0.000001474 0.000000159 -0.000000319 26 6 0.000000195 0.000000627 0.000000095 27 6 0.000001269 0.000002100 0.000000706 28 6 0.000000851 0.000002860 0.000001147 29 6 0.000000810 0.000001883 0.000000514 30 6 -0.000000177 0.000000166 0.000000287 31 6 -0.000000558 -0.000000312 -0.000000117 32 1 -0.000004044 0.000004264 0.000003355 33 1 -0.000003427 0.000001412 0.000001736 34 1 0.000000683 0.000000914 0.000000111 35 1 0.000000272 -0.000002470 -0.000001416 36 1 -0.000000231 -0.000004924 -0.000002301 37 1 -0.000000905 -0.000003401 -0.000001392 38 1 -0.000000524 -0.000002060 -0.000000794 39 1 0.000002425 0.000002157 0.000000375 40 1 0.000002075 0.000000787 -0.000000280 41 1 0.000001464 0.000003134 0.000001019 42 1 0.000000682 0.000002300 0.000000994 43 1 -0.000000812 -0.000000607 -0.000000038 44 1 -0.000002720 -0.000001245 0.000000033 45 1 -0.000002219 -0.000000740 0.000000366 46 1 0.000003493 -0.000000169 -0.000001185 47 1 0.000003510 -0.000002351 -0.000002220 48 1 0.000003211 -0.000000852 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000110 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 3.73D-11 DEPred=-4.82D-11 R=-7.73D-01 Trust test=-7.73D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.89758605D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824675D-03 Quartic linear search produced a step of -0.74024. Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.572043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929917 6.648873 2 9 0 -2.037566 10.789945 2.893231 3 9 0 2.327128 9.578271 -0.075651 4 8 0 1.106922 8.410598 4.411569 5 7 0 1.141265 11.148671 5.065993 6 7 0 2.166210 10.869310 5.895498 7 7 0 2.746633 12.497971 4.439394 8 7 0 -0.478318 7.356342 6.487919 9 7 0 3.707270 4.247052 12.059653 10 6 0 3.101877 11.703094 5.483591 11 6 0 1.508017 12.114909 4.202001 12 6 0 -0.087008 10.386186 5.128831 13 6 0 -0.047947 9.169278 4.169091 14 6 0 -1.327990 8.296896 4.356262 15 6 0 -1.292877 7.067521 3.438569 16 6 0 -1.457409 7.851000 5.789336 17 6 0 -2.195856 7.247639 8.025640 18 6 0 -0.874419 7.014064 7.765970 19 6 0 2.936631 4.718703 11.336201 20 6 0 0.109126 6.433434 8.698341 21 6 0 -0.140620 6.390721 10.075611 22 6 0 0.781061 5.827099 10.943561 23 6 0 1.976455 5.303324 10.438320 24 6 0 2.241970 5.350231 9.066014 25 6 0 1.311259 5.912903 8.205225 26 6 0 0.046133 9.669478 2.732558 27 6 0 1.161508 9.374755 1.949898 28 6 0 1.245190 9.874592 0.659128 29 6 0 0.256633 10.669359 0.100957 30 6 0 -0.860707 10.970368 0.873277 31 6 0 -0.943754 10.468663 2.161026 32 1 0 4.072730 11.744249 5.955801 33 1 0 0.845890 12.498912 3.437781 34 1 0 1.017192 8.018944 5.297466 35 1 0 -2.197835 8.911697 4.109466 36 1 0 -2.752769 7.038193 8.926556 37 1 0 -1.053544 6.817878 10.477050 38 1 0 0.587985 5.796990 12.009902 39 1 0 3.171687 4.944679 8.683188 40 1 0 1.506378 5.947848 7.139676 41 1 0 1.959978 8.766584 2.354903 42 1 0 0.366795 11.039886 -0.911003 43 1 0 -1.666940 11.587393 0.494316 44 1 0 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6.238157 9.566616 5.032129 5.925702 18 C 2.540383 6.273259 8.849637 4.138602 5.333652 19 C 8.191569 11.527634 12.418424 8.057819 9.158785 20 C 3.985553 7.568803 9.580838 4.825058 6.040921 21 C 4.699342 8.633548 10.922379 6.141468 7.026919 22 C 6.073926 9.868248 11.742430 7.031897 7.936920 23 C 6.757824 10.155971 11.355252 6.836152 7.982953 24 C 6.292911 9.274058 10.072418 5.684895 7.129771 25 C 4.976891 7.950940 9.112619 4.546654 6.107123 26 C 5.236909 2.371300 3.619019 2.351410 2.971909 27 C 6.417845 3.623081 2.345834 2.644315 3.585699 28 C 7.574767 4.074994 1.341006 4.030287 4.588522 29 C 7.794421 3.615893 2.347044 4.940280 5.065954 30 C 6.857565 2.344731 3.605648 4.789938 4.649575 31 C 5.537859 1.354906 4.061305 3.675031 3.639856 32 H 8.034099 6.901142 6.642064 4.721642 3.120891 33 H 6.760400 3.395795 4.802959 4.210786 2.135760 34 H 4.205363 4.773923 5.746113 0.972757 3.140727 35 H 2.828369 2.243374 6.199582 3.356156 4.131415 36 H 2.455134 7.140600 10.644110 6.096377 6.852991 37 H 4.420619 8.617420 11.419642 6.632830 7.269973 38 H 6.775505 10.720858 12.782147 8.052012 8.784332 39 H 7.120268 9.737918 9.944884 5.875592 7.462991 40 H 4.914758 7.351036 8.118777 3.696927 5.610885 41 H 6.586723 4.512665 2.588674 2.254840 3.700627 42 H 8.827153 4.507285 2.583996 5.982534 6.027944 43 H 7.275876 2.555011 4.507107 5.755972 5.383189 44 H 4.111741 2.295063 6.112472 3.357627 2.080643 45 H 3.526787 3.830497 6.738975 2.718771 2.043214 46 H 4.207048 4.674926 5.559641 2.566786 5.119153 47 H 3.479375 4.404854 6.604563 3.910221 5.938444 48 H 4.615486 3.536429 4.889412 3.290632 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436827 6.405709 0.000000 9 N 9.177470 11.272480 7.630927 0.000000 10 C 1.319218 1.359549 5.720203 9.960102 0.000000 11 C 2.202878 1.318052 5.640471 11.335015 2.086254 12 C 2.428617 3.600622 3.343680 10.006087 3.468297 13 C 3.282237 4.354646 2.974713 10.029502 4.250826 14 C 4.603910 5.853075 2.480029 10.054715 5.700594 15 C 5.696962 6.841716 3.169457 10.357586 6.707049 16 C 4.717211 6.410199 1.300509 8.887025 5.976554 17 C 6.056536 8.053282 2.307886 7.753945 7.374216 18 C 5.254238 7.365553 1.381110 6.861773 6.557987 19 C 8.247712 10.398031 6.490366 1.157463 9.113839 20 C 5.636002 7.865982 2.466337 5.387515 6.860065 21 C 6.546187 8.797822 3.730683 4.830941 7.734451 22 C 7.268113 9.521985 4.876204 3.507834 8.350136 23 C 7.187033 9.399108 5.083942 2.596179 8.171473 24 C 6.365386 8.529389 4.251003 3.510837 7.343845 25 C 5.534595 7.720421 2.869711 4.834515 6.643788 26 C 3.992307 4.266892 4.441664 11.393038 4.587085 27 C 4.337151 4.297056 5.230359 11.618148 4.655446 28 C 5.409003 4.840130 6.579275 12.950019 5.483261 29 C 6.104356 5.325970 7.232531 14.005831 6.175497 30 C 5.864738 5.297515 6.688169 13.827668 6.123231 31 C 4.876339 4.788321 5.350250 12.582658 5.378698 32 H 2.098565 2.150842 6.344203 9.674632 1.080385 33 H 3.230979 2.148501 6.123961 12.272627 3.147721 34 H 3.130890 4.877390 2.023059 8.197002 4.237159 35 H 5.105590 6.117024 3.321581 10.946901 6.145492 36 H 6.932613 8.954732 3.349821 7.703172 8.239672 37 H 6.911696 9.119106 4.066202 5.637297 8.128192 38 H 8.099701 10.338060 5.836170 3.483492 9.153931 39 H 6.624458 8.674253 4.894677 3.489132 7.477865 40 H 5.118998 7.192625 2.519457 5.651796 6.197668 41 H 4.123081 4.345938 5.001588 10.847181 4.440238 42 H 7.042403 6.034599 8.308234 15.017965 6.986512 43 H 6.661941 5.989359 7.432220 14.714610 6.902744 44 H 3.259394 3.979992 4.039778 10.911137 4.128403 45 H 2.504565 4.191965 2.723091 9.139601 3.742411 46 H 5.560757 6.838820 2.974279 9.622574 6.552437 47 H 6.609011 7.846259 3.468893 10.533225 7.683284 48 H 6.028149 6.827836 4.174216 11.317461 6.888938 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822711 3.914670 2.549685 1.534522 0.000000 16 C 5.430866 2.956591 2.519848 1.506411 2.483348 17 C 7.213128 4.763320 4.814476 3.913881 4.678572 18 C 6.663070 4.352669 4.273821 3.671171 4.347915 19 C 10.375048 8.932759 8.948899 8.928046 9.261656 20 C 7.379237 5.329551 5.293734 4.938769 5.480226 21 C 8.365622 6.359028 6.528089 6.144453 6.770235 22 C 9.247360 7.439751 7.599399 7.344420 7.884464 23 C 9.247098 7.634398 7.638523 7.541370 7.924484 24 C 8.364101 6.803410 6.618814 6.603727 6.863845 25 C 7.384403 5.606211 5.361138 5.240570 5.552988 26 C 3.205698 2.504700 1.524033 2.531523 3.010245 27 C 3.563773 3.561938 2.535709 3.626288 3.682862 28 C 4.200006 4.691985 3.806509 4.772754 4.695394 29 C 4.524835 5.047553 4.346576 5.123205 5.149162 30 C 4.242786 4.364587 3.842772 4.415540 4.690385 31 C 3.589831 3.090095 2.554055 3.111795 3.649900 32 H 3.129051 4.453272 5.177141 6.603828 7.549701 33 H 1.081621 2.862440 3.524234 4.819367 5.837322 34 H 4.268242 2.617543 1.931585 2.542243 3.114020 35 H 4.899232 2.769263 2.166084 1.093398 2.161027 36 H 8.139335 5.721718 5.872909 4.949941 5.678922 37 H 8.602115 6.501574 6.806663 6.302925 7.046973 38 H 10.085925 8.298522 8.558916 8.276394 8.866772 39 H 8.617485 7.270663 6.970678 7.085671 7.207275 40 H 6.831001 5.126521 4.649507 4.615091 4.773645 41 H 3.850626 3.808928 2.735910 3.877728 3.826513 42 H 5.347978 6.092032 5.429414 6.175789 6.119883 43 H 4.909741 5.041609 4.687472 5.084967 5.407198 44 H 2.750822 1.091679 2.187205 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760034 4.183187 46 H 5.977167 4.191801 2.764452 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787795 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230058 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399727 26 C 3.861527 6.237670 5.764883 10.338656 6.787232 27 C 4.890996 7.260245 6.598830 10.626973 7.436421 28 C 6.141498 8.544424 7.948746 11.976813 8.818229 29 C 6.575617 8.973487 8.566965 12.993206 9.585396 30 C 5.852704 8.172982 7.947437 12.766200 9.097031 31 C 4.503402 6.807088 6.584410 11.502315 7.754232 32 H 6.765171 7.987422 7.079947 8.921755 7.171920 33 H 5.695444 7.607663 7.195572 11.282194 8.062651 34 H 2.528595 4.285035 3.268255 7.144379 3.860619 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738427 2.724065 4.589790 2.159492 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192732 6.354901 9.899641 7.007741 42 H 7.641417 10.040513 9.645606 14.019822 10.659516 43 H 6.483963 8.708275 8.626725 13.635184 9.850063 44 H 3.354164 5.081536 4.947945 9.821588 6.066605 45 H 2.562938 3.917223 3.497400 8.054355 4.422374 46 H 2.755914 4.794811 4.180320 8.563307 5.076336 47 H 2.696834 4.495060 4.398511 9.429367 5.584016 48 H 3.437351 5.711753 5.402546 10.237544 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043976 9.095305 9.064668 7.974350 6.757402 27 C 8.753697 9.675566 9.449550 8.246411 7.150941 28 C 10.135481 11.061970 10.819605 9.598914 8.523082 29 C 10.860859 11.886319 11.773411 10.611641 9.455965 30 C 10.304108 11.426253 11.474099 10.408337 9.168035 31 C 8.939535 10.082263 10.184397 9.166572 7.897618 32 H 7.961495 8.409845 8.122368 7.342246 6.833024 33 H 9.074359 10.042611 10.102585 9.204873 8.143747 34 H 5.179026 6.061216 5.892636 4.777454 3.602353 35 H 6.795759 8.068049 8.396395 7.547402 6.171041 36 H 2.926239 4.245352 5.259350 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346649 9.153986 8.794093 7.535913 6.541452 42 H 11.940598 12.956676 12.818201 11.637410 10.501599 43 H 11.006192 12.180329 12.314507 11.298485 10.026347 44 H 7.009809 8.170421 8.493591 7.737333 6.503332 45 H 5.354459 6.448472 6.740277 6.029066 4.845182 46 H 6.433713 7.419206 7.289190 6.132015 4.900378 47 H 6.785124 7.937608 8.078440 7.110137 5.798179 48 H 7.830427 8.931634 8.923146 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559448 5.489716 6.288509 7.070869 7.125290 33 H 3.023681 3.474733 3.842839 3.850828 3.438837 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020366 4.968543 5.018160 4.061891 36 H 7.288561 8.333957 9.611410 10.006651 9.159542 37 H 8.325747 9.173680 10.536569 11.145124 10.464838 38 H 10.067714 10.692661 12.078859 12.871392 12.364747 39 H 8.216009 8.306840 9.612542 10.720270 10.656634 40 H 5.950255 6.228677 7.581889 8.567268 8.372369 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970376 4.894577 4.944691 4.015156 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350507 3.703020 4.814130 5.530163 5.300872 47 H 4.011208 4.738128 5.668112 6.001974 5.446019 48 H 2.670070 3.182456 3.949117 4.294570 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418143 0.000000 33 H 2.992464 4.162024 0.000000 34 H 4.436631 4.862881 4.853647 0.000000 35 H 2.791645 7.124065 4.752214 3.541857 0.000000 36 H 7.798272 8.806803 8.537942 5.323981 5.198300 37 H 9.082761 8.425528 9.243015 5.706015 6.799971 38 H 11.007775 9.174174 10.884096 7.083650 8.937510 39 H 9.486298 7.381373 9.486310 5.055301 8.092461 40 H 7.157365 6.448719 7.553590 2.814690 5.629189 41 H 3.371398 5.128029 4.042783 3.179070 4.515191 42 H 3.388392 7.834736 4.611963 6.934998 6.025913 43 H 2.133653 7.924408 3.976074 6.558098 4.528853 44 H 2.785123 5.162859 2.717445 3.615221 2.595565 45 H 4.093636 4.587899 3.808333 2.507209 3.089917 46 H 4.294064 7.284417 6.152561 2.665240 3.062199 47 H 4.448210 8.523812 6.767991 3.942089 2.518462 48 H 3.120809 7.771656 5.644175 3.757203 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879642 10.194108 7.491487 5.571810 42 H 11.069001 12.228265 13.945848 11.707581 9.593796 43 H 9.642454 11.080592 13.085189 11.601534 9.275517 44 H 5.970057 7.005056 8.972219 8.267490 6.075615 45 H 4.825246 5.458163 7.269073 6.604341 4.537444 46 H 5.807177 6.869174 8.447681 6.360237 4.012929 47 H 5.387680 6.975022 8.873097 7.526463 5.129220 48 H 6.709978 8.108902 9.924242 8.078608 5.685043 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462862 5.941259 4.488310 0.000000 45 H 4.550864 7.162900 6.057595 1.779488 0.000000 46 H 3.532094 6.495030 6.137277 4.755938 4.368284 47 H 4.903761 6.924682 6.030563 4.929583 4.843701 48 H 3.521069 5.198987 4.637160 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723252 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240348731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000046 0.000017 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3484. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3119 1500. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000004539 -0.000002128 2 9 -0.000001229 -0.000001924 -0.000000580 3 9 0.000001875 0.000004400 0.000001601 4 8 0.000000622 0.000001157 0.000000538 5 7 -0.000002462 0.000001067 0.000001448 6 7 -0.000003341 0.000002191 0.000001768 7 7 -0.000004156 0.000003460 0.000002497 8 7 0.000000784 -0.000001310 -0.000001049 9 7 0.000001223 0.000001657 0.000000302 10 6 -0.000003802 0.000002929 0.000003187 11 6 -0.000003850 0.000001694 0.000002066 12 6 -0.000001863 -0.000000237 0.000000410 13 6 0.000000044 0.000000080 0.000000142 14 6 0.000000968 -0.000001665 -0.000001052 15 6 0.000002863 -0.000001231 -0.000001418 16 6 0.000000584 -0.000002291 -0.000001195 17 6 -0.000000045 -0.000003785 -0.000001841 18 6 0.000000378 -0.000002221 -0.000001397 19 6 0.000000795 0.000001181 -0.000000035 20 6 0.000000575 -0.000001414 -0.000000871 21 6 -0.000000056 -0.000002296 -0.000000805 22 6 0.000000323 -0.000001500 -0.000000861 23 6 0.000001048 0.000000088 -0.000000153 24 6 0.000001545 0.000000932 0.000000300 25 6 0.000001765 0.000000045 -0.000000382 26 6 0.000000172 0.000000578 0.000000302 27 6 0.000001160 0.000002180 0.000000713 28 6 0.000001222 0.000002826 0.000000913 29 6 0.000000527 0.000001878 0.000000755 30 6 -0.000000143 0.000000198 0.000000146 31 6 -0.000000545 -0.000000264 -0.000000119 32 1 -0.000003996 0.000004327 0.000003334 33 1 -0.000003450 0.000001342 0.000001699 34 1 0.000000786 0.000000967 0.000000098 35 1 0.000000304 -0.000002458 -0.000001311 36 1 -0.000000217 -0.000004894 -0.000002314 37 1 -0.000000903 -0.000003408 -0.000001411 38 1 -0.000000564 -0.000002008 -0.000000909 39 1 0.000002306 0.000002213 0.000000333 40 1 0.000002043 0.000000770 -0.000000286 41 1 0.000001512 0.000003050 0.000001068 42 1 0.000000711 0.000002311 0.000000971 43 1 -0.000000759 -0.000000611 -0.000000033 44 1 -0.000002674 -0.000001301 0.000000161 45 1 -0.000002240 -0.000000888 0.000000190 46 1 0.000003459 -0.000000174 -0.000001202 47 1 0.000003552 -0.000002307 -0.000002181 48 1 0.000003139 -0.000000794 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004894 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000110 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -3.55D-11 DEPred=-3.57D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.64295007D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.446302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964131 7.929906 6.648866 2 9 0 -2.037578 10.789936 2.893221 3 9 0 2.327137 9.578287 -0.075642 4 8 0 1.106908 8.410590 4.411565 5 7 0 1.141261 11.148648 5.066015 6 7 0 2.166184 10.869274 5.895545 7 7 0 2.746662 12.497923 4.439450 8 7 0 -0.478329 7.356333 6.487905 9 7 0 3.707305 4.247108 12.059635 10 6 0 3.101871 11.703044 5.483657 11 6 0 1.508045 12.114880 4.202031 12 6 0 -0.087022 10.386178 5.128828 13 6 0 -0.047960 9.169272 4.169086 14 6 0 -1.328004 8.296889 4.356252 15 6 0 -1.292890 7.067519 3.438552 16 6 0 -1.457422 7.850987 5.789324 17 6 0 -2.195859 7.247640 8.025636 18 6 0 -0.874424 7.014062 7.765960 19 6 0 2.936657 4.718748 11.336187 20 6 0 0.109129 6.433442 8.698330 21 6 0 -0.140603 6.390752 10.075603 22 6 0 0.781086 5.827142 10.943553 23 6 0 1.976472 5.303355 10.438307 24 6 0 2.241972 5.350238 9.065997 25 6 0 1.311254 5.912900 8.205210 26 6 0 0.046125 9.669475 2.732555 27 6 0 1.161505 9.374758 1.949899 28 6 0 1.245194 9.874602 0.659132 29 6 0 0.256638 10.669370 0.100960 30 6 0 -0.860707 10.970372 0.873275 31 6 0 -0.943761 10.468660 2.161020 32 1 0 4.072715 11.744186 5.955888 33 1 0 0.845941 12.498890 3.437794 34 1 0 1.017180 8.018938 5.297462 35 1 0 -2.197849 8.911690 4.109458 36 1 0 -2.752767 7.038201 8.926556 37 1 0 -1.053522 6.817919 10.477046 38 1 0 0.588023 5.797052 12.009896 39 1 0 3.171684 4.944677 8.683168 40 1 0 1.506362 5.947827 7.139658 41 1 0 1.959974 8.766587 2.354907 42 1 0 0.366806 11.039902 -0.910997 43 1 0 -1.666939 11.587397 0.494312 44 1 0 -0.928737 11.038043 4.887269 45 1 0 -0.183421 10.043581 6.160896 46 1 0 -0.398678 6.477196 3.647636 47 1 0 -2.175097 6.444806 3.602885 48 1 0 -1.273750 7.373827 2.390211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810732 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670110 4.225452 4.794528 0.000000 5 N 5.451601 3.867134 5.505358 2.815394 0.000000 6 N 5.960495 5.166416 6.111270 3.060945 1.347826 7 N 7.639467 5.310085 5.393174 4.404073 2.188707 8 N 2.556190 5.209860 7.475819 2.817023 4.361937 9 N 9.345987 12.642603 13.326338 9.087883 10.155124 10 C 7.238139 5.827355 6.001717 3.996187 2.079849 11 C 6.595557 4.004985 5.040208 3.731833 1.347073 12 C 4.076952 2.994266 5.793735 2.417205 1.447061 13 C 4.023604 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885891 2.438192 3.838432 15 C 3.720601 3.835144 5.635434 2.917126 5.022882 16 C 1.736436 4.166703 7.190569 2.964315 4.260387 17 C 1.717912 6.238156 9.566614 5.032119 5.925671 18 C 2.540383 6.273255 8.849630 4.138590 5.333618 19 C 8.191569 11.527619 12.418392 8.057795 9.158717 20 C 3.985552 7.568796 9.580824 4.825042 6.040875 21 C 4.699344 8.633536 10.922358 6.141446 7.026857 22 C 6.073928 9.868233 11.742402 7.031872 7.936850 23 C 6.757824 10.155958 11.355225 6.836130 7.982891 24 C 6.292910 9.274051 10.072399 5.684880 7.129725 25 C 4.976890 7.950936 9.112606 4.546642 6.107086 26 C 5.236911 2.371300 3.619019 2.351409 2.971921 27 C 6.417847 3.623081 2.345834 2.644315 3.585704 28 C 7.574772 4.074994 1.341005 4.030286 4.588531 29 C 7.794427 3.615893 2.347043 4.940279 5.065968 30 C 6.857571 2.344731 3.605647 4.789937 4.649595 31 C 5.537863 1.354906 4.061305 3.675030 3.639876 32 H 8.034062 6.901175 6.642102 4.721632 3.120891 33 H 6.760418 3.395846 4.802926 4.210764 2.135760 34 H 4.205360 4.773924 5.746112 0.972757 3.140708 35 H 2.828370 2.243374 6.199590 3.356157 4.131421 36 H 2.455134 7.140598 10.644108 6.096367 6.852956 37 H 4.420623 8.617406 11.419619 6.632806 7.269906 38 H 6.775507 10.720841 12.782116 8.051984 8.784254 39 H 7.120266 9.737913 9.944866 5.875580 7.462952 40 H 4.914755 7.351037 8.118772 3.696925 5.610867 41 H 6.586724 4.512665 2.588674 2.254839 3.700623 42 H 8.827160 4.507285 2.583996 5.982533 6.027959 43 H 7.275883 2.555011 4.507107 5.755971 5.383211 44 H 4.111760 2.295063 6.112454 3.357626 2.080644 45 H 3.526766 3.830489 6.738977 2.718781 2.043213 46 H 4.207053 4.674918 5.559643 2.566786 5.119148 47 H 3.479382 4.404848 6.604572 3.910221 5.938443 48 H 4.615491 3.536418 4.889424 3.290636 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436788 6.405676 0.000000 9 N 9.177371 11.272356 7.630923 0.000000 10 C 1.319218 1.359550 5.720161 9.959970 0.000000 11 C 2.202878 1.318052 5.640450 11.334925 2.086254 12 C 2.428615 3.600622 3.343676 10.006057 3.468297 13 C 3.282240 4.354644 2.974708 10.029480 4.250827 14 C 4.603904 5.853077 2.480028 10.054709 5.700590 15 C 5.696959 6.841715 3.169460 10.357593 6.707046 16 C 4.717187 6.410187 1.300509 8.887022 5.976532 17 C 6.056479 8.053242 2.307887 7.753947 7.374159 18 C 5.254179 7.365504 1.381110 6.861772 6.557924 19 C 8.247617 10.397915 6.490363 1.157463 9.113714 20 C 5.635928 7.865912 2.466336 5.387514 6.859980 21 C 6.546092 8.797731 3.730682 4.830941 7.734343 22 C 7.268010 9.521878 4.876202 3.507835 8.350013 23 C 7.186942 9.399004 5.083940 2.596179 8.171358 24 C 6.365317 8.529305 4.251001 3.510835 7.343754 25 C 5.534537 7.720354 2.869711 4.834513 6.643713 26 C 3.992326 4.266909 4.441659 11.393012 4.587107 27 C 4.337173 4.297062 5.230353 11.618117 4.655468 28 C 5.409030 4.840147 6.579270 12.949986 5.483292 29 C 6.104386 5.326004 7.232527 14.005801 6.175537 30 C 5.864767 5.297559 6.688166 13.827642 6.123272 31 C 4.876363 4.788358 5.350246 12.582635 5.378732 32 H 2.098565 2.150842 6.344155 9.674473 1.080385 33 H 3.230979 2.148501 6.123950 12.272549 3.147721 34 H 3.130867 4.877356 2.023053 8.196978 4.237127 35 H 5.105587 6.117038 3.321580 10.946894 6.145495 36 H 6.932548 8.954687 3.349821 7.703176 8.239606 37 H 6.911594 9.119014 4.066200 5.637298 8.128079 38 H 8.099587 10.337942 5.836167 3.483493 9.153795 39 H 6.624403 8.674175 4.894676 3.489129 7.477784 40 H 5.118966 7.192581 2.519457 5.651794 6.197621 41 H 4.123096 4.345925 5.001581 10.847147 4.440246 42 H 7.042435 6.034635 8.308230 15.017932 6.986554 43 H 6.661970 5.989411 7.432217 14.714586 6.902789 44 H 3.259393 3.979994 4.039789 10.911119 4.128403 45 H 2.504561 4.191964 2.723088 9.139583 3.742408 46 H 5.560751 6.838807 2.974282 9.622584 6.552427 47 H 6.609003 7.846259 3.468897 10.533240 7.683278 48 H 6.028156 6.827844 4.174218 11.317466 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758572 2.549909 1.560319 0.000000 15 C 5.822713 3.914671 2.549686 1.534522 0.000000 16 C 5.430863 2.956593 2.519847 1.506411 2.483349 17 C 7.213105 4.763308 4.814469 3.913882 4.678582 18 C 6.663039 4.352657 4.273812 3.671170 4.347922 19 C 10.374964 8.932731 8.948879 8.928041 9.261664 20 C 7.379188 5.329534 5.293722 4.938768 5.480235 21 C 8.365557 6.359000 6.528070 6.144450 6.770245 22 C 9.247282 7.439720 7.599378 7.344416 7.884475 23 C 9.247023 7.634374 7.638506 7.541366 7.924492 24 C 8.364042 6.803396 6.618802 6.603725 6.863850 25 C 7.384357 5.606203 5.361130 5.240569 5.552993 26 C 3.205710 2.504699 1.524033 2.531524 3.010244 27 C 3.563770 3.561935 2.535709 3.626291 3.682865 28 C 4.200008 4.691982 3.806509 4.772758 4.695398 29 C 4.524853 5.047550 4.346576 5.123208 5.149164 30 C 4.242818 4.364586 3.842772 4.415542 4.690383 31 C 3.589863 3.090095 2.554055 3.111795 3.649896 32 H 3.129051 4.453272 5.177143 6.603821 7.549697 33 H 1.081621 2.862442 3.524231 4.819379 5.837328 34 H 4.268215 2.617541 1.931586 2.542247 3.114028 35 H 4.899250 2.769263 2.166086 1.093398 2.161026 36 H 8.139308 5.721703 5.872901 4.949942 5.678934 37 H 8.602048 6.501540 6.806642 6.302921 7.046985 38 H 10.085839 8.298485 8.558892 8.276389 8.866783 39 H 8.617429 7.270655 6.970670 7.085670 7.207279 40 H 6.830973 5.126525 4.649507 4.615091 4.773646 41 H 3.850606 3.808925 2.735910 3.877731 3.826519 42 H 5.347996 6.092028 5.429414 6.175793 6.119886 43 H 4.909780 5.041608 4.687471 5.084968 5.407195 44 H 2.750825 1.091680 2.187204 2.820517 4.242222 45 H 3.314889 1.091709 2.179466 2.760026 4.183183 46 H 5.977158 4.191801 2.764450 2.162653 1.091702 47 H 6.787801 4.714124 3.502572 2.171484 1.092275 48 H 5.787803 4.240590 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738639 6.610428 5.704325 0.000000 20 C 3.595251 2.535430 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722122 1.400382 22 C 5.972683 4.403891 3.774465 2.455440 2.420775 23 C 6.316257 5.197074 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456649 2.420234 25 C 4.154306 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237666 5.764876 10.338634 6.787220 27 C 4.890996 7.260241 6.598822 10.626946 7.436407 28 C 6.141499 8.544422 7.948740 11.976784 8.818215 29 C 6.575619 8.973486 8.566960 12.993179 9.585385 30 C 5.852706 8.172982 7.947433 12.766178 9.097022 31 C 4.503404 6.807086 6.584406 11.502296 7.754223 32 H 6.765143 7.987353 7.079874 8.921604 7.171820 33 H 5.695452 7.607658 7.195555 11.282123 8.062617 34 H 2.528595 4.285026 3.268244 7.144357 3.860603 35 H 2.120205 4.255057 4.326945 9.806606 5.702772 36 H 3.490096 1.079662 2.208108 6.599676 2.933985 37 H 4.817168 2.738432 2.724066 4.589789 2.159493 38 H 6.862799 5.072330 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636228 2.672974 3.405275 40 H 3.772192 4.022550 2.682769 4.600786 2.148847 41 H 4.930735 7.192726 6.354892 9.899611 7.007725 42 H 7.641420 10.040513 9.645601 14.019794 10.659505 43 H 6.483965 8.708276 8.626722 13.635163 9.850055 44 H 3.354182 5.081545 4.947952 9.821573 6.066606 45 H 2.562930 3.917198 3.497384 8.054338 4.422359 46 H 2.755916 4.794823 4.180330 8.563318 5.076347 47 H 2.696835 4.495075 4.398522 9.429383 5.584029 48 H 3.437352 5.711761 5.402552 10.237551 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043958 9.095283 9.064649 7.974337 6.757393 27 C 8.753676 9.675541 9.449527 8.246394 7.150930 28 C 10.135461 11.061945 10.819581 9.598896 8.523071 29 C 10.860842 11.886296 11.773389 10.611626 9.455955 30 C 10.304093 11.426233 11.474080 10.408325 9.168027 31 C 8.939520 10.082245 10.184381 9.166561 7.897612 32 H 7.961367 8.409698 8.122230 7.342137 6.832936 33 H 9.074312 10.042551 10.102525 9.204825 8.143712 34 H 5.179004 6.061191 5.892615 4.777440 3.602342 35 H 6.795754 8.068044 8.396390 7.547399 6.171040 36 H 2.926243 4.245357 5.259352 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150549 1.084097 2.154395 3.406131 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346626 9.153958 8.794067 7.535894 6.541438 42 H 11.940580 12.956653 12.818179 11.637394 10.501589 43 H 11.006178 12.180312 12.314490 11.298474 10.026340 44 H 7.009799 8.170407 8.493581 7.737331 6.503337 45 H 5.354431 6.448444 6.740262 6.029064 4.845183 46 H 6.433727 7.419219 7.289202 6.132023 4.900386 47 H 6.785143 7.937628 8.078455 7.110146 5.798186 48 H 7.830435 8.931643 8.923153 7.811616 6.529224 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381878 2.720312 2.392716 1.384523 32 H 5.559473 5.489743 6.288549 7.070916 7.125336 33 H 3.023683 3.474711 3.842819 3.850829 3.438863 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739621 4.020372 4.968550 5.018167 4.061897 36 H 7.288557 8.333953 9.611408 10.006651 9.159542 37 H 8.325728 9.173658 10.536547 11.145104 10.464821 38 H 10.067689 10.692633 12.078829 12.871365 12.364724 39 H 8.215998 8.306825 9.612527 10.720256 10.656623 40 H 5.950253 6.228673 7.581884 8.567265 8.372367 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732422 3.970362 4.894560 4.944673 4.015141 45 H 3.456324 4.470867 5.686730 6.108035 5.410786 46 H 3.350502 3.703018 4.814128 5.530160 5.300866 47 H 4.011208 4.738132 5.668119 6.001979 5.446021 48 H 2.670070 3.182463 3.949125 4.294574 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418179 0.000000 33 H 2.992494 4.162024 0.000000 34 H 4.436631 4.862849 4.853624 0.000000 35 H 2.791648 7.124066 4.752241 3.541860 0.000000 36 H 7.798271 8.806723 8.537935 5.323971 5.198301 37 H 9.082744 8.425395 9.242968 5.705991 6.799966 38 H 11.007753 9.174012 10.884029 7.083623 8.937503 39 H 9.486289 7.381276 9.486262 5.055291 8.092459 40 H 7.157364 6.448663 7.553567 2.814690 5.629189 41 H 3.371398 5.128044 4.042747 3.179068 4.515197 42 H 3.388391 7.834788 4.611963 6.934997 6.025920 43 H 2.133653 7.924458 3.976113 6.558098 4.528858 44 H 2.785113 5.162859 2.717450 3.615225 2.595575 45 H 4.093631 4.587896 3.808335 2.507218 3.089902 46 H 4.294057 7.284406 6.152553 2.665248 3.062199 47 H 4.448209 8.523803 6.768003 3.942095 2.518462 48 H 3.120803 7.771666 5.644183 3.757212 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310839 0.000000 38 H 4.712569 2.467076 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269451 8.879618 10.194077 7.491470 5.571805 42 H 11.069002 12.228246 13.945820 11.707567 9.593793 43 H 9.642456 11.080577 13.085168 11.601524 9.275516 44 H 5.970064 7.005043 8.972199 8.267491 6.075629 45 H 4.825217 5.458124 7.269039 6.604348 4.537460 46 H 5.807191 6.869189 8.447696 6.360242 4.012932 47 H 5.387699 6.975044 8.873120 7.526469 5.129219 48 H 6.709989 8.108911 9.924251 8.078611 5.685045 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462849 5.941240 4.488296 0.000000 45 H 4.550869 7.162896 6.057588 1.779488 0.000000 46 H 3.532096 6.495028 6.137270 4.755942 4.368285 47 H 4.903767 6.924689 6.030563 4.929592 4.843694 48 H 3.521080 5.198991 4.637155 4.447563 4.747049 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723257 0.0649616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2257408578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000037 -0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2216 1144. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 -0.000004117 -0.000002160 2 9 -0.000001191 -0.000001918 -0.000000613 3 9 0.000002070 0.000004305 0.000001447 4 8 0.000000845 0.000001501 0.000000074 5 7 -0.000003406 0.000001133 0.000001422 6 7 -0.000002821 0.000001831 0.000001967 7 7 -0.000004220 0.000003292 0.000003422 8 7 0.000000885 -0.000001257 -0.000000625 9 7 0.000001351 0.000001491 0.000000659 10 6 -0.000003651 0.000003596 0.000002176 11 6 -0.000003030 0.000001688 0.000001607 12 6 -0.000002316 -0.000000358 0.000000590 13 6 0.000000080 -0.000000363 -0.000000095 14 6 0.000000759 -0.000001652 -0.000001065 15 6 0.000002793 -0.000001162 -0.000001630 16 6 0.000000443 -0.000002022 -0.000001469 17 6 0.000000080 -0.000004105 -0.000002055 18 6 0.000000533 -0.000002340 -0.000000967 19 6 0.000001172 0.000001011 -0.000000067 20 6 0.000000626 -0.000001435 -0.000000880 21 6 -0.000000263 -0.000002058 -0.000001164 22 6 -0.000000168 -0.000001463 -0.000000549 23 6 0.000000939 0.000000130 -0.000000066 24 6 0.000001868 0.000000960 -0.000000270 25 6 0.000001368 0.000000225 -0.000000429 26 6 0.000000345 0.000000781 0.000000129 27 6 0.000000833 0.000002383 0.000000911 28 6 0.000001204 0.000002789 0.000001141 29 6 0.000000507 0.000001748 0.000000689 30 6 -0.000000399 0.000000282 0.000000265 31 6 -0.000000151 -0.000000342 0.000000068 32 1 -0.000004282 0.000004213 0.000003307 33 1 -0.000003637 0.000001263 0.000001776 34 1 0.000000576 0.000000816 0.000000421 35 1 0.000000471 -0.000002513 -0.000001259 36 1 -0.000000266 -0.000004983 -0.000002322 37 1 -0.000000867 -0.000003506 -0.000001459 38 1 -0.000000580 -0.000002093 -0.000000790 39 1 0.000002420 0.000002203 0.000000350 40 1 0.000002118 0.000000795 -0.000000214 41 1 0.000001497 0.000003040 0.000000999 42 1 0.000000707 0.000002360 0.000000840 43 1 -0.000000776 -0.000000564 -0.000000090 44 1 -0.000002575 -0.000001321 0.000000272 45 1 -0.000002217 -0.000000841 0.000000314 46 1 0.000003555 -0.000000282 -0.000001138 47 1 0.000003600 -0.000002293 -0.000002219 48 1 0.000003115 -0.000000848 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004983 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000126 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 3.23D-11 DEPred=-2.45D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.50607515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824690D-03 Quartic linear search produced a step of -0.79662. Iteration 1 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 -0.00000 0.00000 1.92846 A29 1.88724 -0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 -0.00000 0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 -0.00000 0.00000 1.89767 A38 1.89484 -0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 -0.00000 0.00000 0.00000 2.13175 A41 2.16387 0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A50 2.08094 0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 0.00000 -0.00000 2.09667 A53 2.08062 0.00000 -0.00000 0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 -0.00000 0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 -0.00000 0.00000 -0.00000 2.08884 A61 2.09064 0.00000 -0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 0.00000 2.10371 A63 2.10426 0.00000 0.00000 -0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 -0.00000 0.00000 2.08171 A65 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 -0.00000 0.00000 2.13000 A68 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 -0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 0.00000 2.09318 A71 2.10172 -0.00000 -0.00000 0.00000 -0.00000 2.10172 A72 2.07039 0.00000 -0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 0.00000 0.00000 -0.00000 0.00000 2.07324 A74 2.13956 -0.00000 -0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 -0.00000 0.00000 -0.00000 2.07842 A79 2.12536 0.00000 -0.00000 0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 -0.00000 0.00000 2.07940 A81 2.07990 -0.00000 -0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 -0.00000 0.00000 2.14863 A84 3.14014 -0.00000 -0.00000 0.00000 -0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D2 3.12138 -0.00000 -0.00001 -0.00000 -0.00001 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10958 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 0.00000 0.00000 0.00001 0.00001 1.16887 D6 -0.95556 -0.00000 0.00001 0.00001 0.00001 -0.95555 D7 -3.05165 0.00000 0.00001 0.00001 0.00001 -3.05164 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00808 D9 3.07891 0.00000 0.00000 0.00000 0.00001 3.07891 D10 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.117044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929930 6.648880 2 9 0 -2.037563 10.789938 2.893227 3 9 0 2.327145 9.578269 -0.075638 4 8 0 1.106921 8.410594 4.411577 5 7 0 1.141259 11.148680 5.065986 6 7 0 2.166210 10.869330 5.895488 7 7 0 2.746611 12.497994 4.439380 8 7 0 -0.478322 7.356339 6.487920 9 7 0 3.707270 4.247033 12.059638 10 6 0 3.101866 11.703123 5.483578 11 6 0 1.507998 12.114919 4.201991 12 6 0 -0.087008 10.386185 5.128834 13 6 0 -0.047946 9.169276 4.169096 14 6 0 -1.327991 8.296896 4.356265 15 6 0 -1.292879 7.067520 3.438572 16 6 0 -1.457412 7.851002 5.789339 17 6 0 -2.195855 7.247651 8.025647 18 6 0 -0.874421 7.014066 7.765973 19 6 0 2.936630 4.718687 11.336190 20 6 0 0.109125 6.433432 8.698341 21 6 0 -0.140614 6.390726 10.075613 22 6 0 0.781068 5.827100 10.943560 23 6 0 1.976454 5.303313 10.438314 24 6 0 2.241961 5.350212 9.066006 25 6 0 1.311250 5.912889 8.205221 26 6 0 0.046138 9.669474 2.732562 27 6 0 1.161517 9.374752 1.949907 28 6 0 1.245204 9.874589 0.659137 29 6 0 0.256648 10.669355 0.100962 30 6 0 -0.860696 10.970362 0.873277 31 6 0 -0.943748 10.468657 2.161026 32 1 0 4.072721 11.744290 5.955785 33 1 0 0.845865 12.498913 3.437771 34 1 0 1.017188 8.018938 5.297472 35 1 0 -2.197835 8.911697 4.109467 36 1 0 -2.752767 7.038210 8.926566 37 1 0 -1.053532 6.817892 10.477056 38 1 0 0.587998 5.796997 12.009902 39 1 0 3.171672 4.944650 8.683176 40 1 0 1.506363 5.947828 7.139670 41 1 0 1.959986 8.766582 2.354916 42 1 0 0.366814 11.039882 -0.910998 43 1 0 -1.666928 11.587386 0.494312 44 1 0 -0.928742 11.038033 4.887294 45 1 0 -0.183374 10.043590 6.160905 46 1 0 -0.398668 6.477196 3.647661 47 1 0 -2.175088 6.444811 3.602907 48 1 0 -1.273736 7.373822 2.390229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810727 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670111 4.225452 4.794529 0.000000 5 N 5.451609 3.867103 5.505344 2.815412 0.000000 6 N 5.960533 5.166390 6.111226 3.060958 1.347826 7 N 7.639474 5.310025 5.393155 4.404111 2.188708 8 N 2.556190 5.209861 7.475821 2.817029 4.361970 9 N 9.345987 12.642619 13.326355 9.087898 10.155211 10 C 7.238170 5.827312 6.001672 3.996215 2.079849 11 C 6.595547 4.004928 5.040208 3.731864 1.347073 12 C 4.076948 2.994265 5.793737 2.417205 1.447062 13 C 4.023603 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885889 2.438192 3.838433 15 C 3.720601 3.835147 5.635433 2.917126 5.022884 16 C 1.736436 4.166700 7.190568 2.964317 4.260400 17 C 1.717912 6.238157 9.566615 5.032124 5.925703 18 C 2.540383 6.273258 8.849634 4.138597 5.333659 19 C 8.191569 11.527633 12.418407 8.057809 9.158800 20 C 3.985553 7.568803 9.580831 4.825051 6.040933 21 C 4.699344 8.633549 10.922369 6.141459 7.026926 22 C 6.073928 9.868248 11.742416 7.031886 7.936928 23 C 6.757824 10.155970 11.355237 6.836143 7.982968 24 C 6.292910 9.274058 10.072406 5.684889 7.129792 25 C 4.976890 7.950940 9.112610 4.546649 6.107143 26 C 5.236909 2.371300 3.619019 2.351410 2.971903 27 C 6.417846 3.623081 2.345834 2.644315 3.585691 28 C 7.574769 4.074994 1.341006 4.030286 4.588511 29 C 7.794423 3.615893 2.347043 4.940280 5.065941 30 C 6.857566 2.344731 3.605647 4.789937 4.649563 31 C 5.537859 1.354906 4.061305 3.675030 3.639846 32 H 8.034106 6.901132 6.642043 4.721660 3.120891 33 H 6.760386 3.395775 4.802957 4.210796 2.135760 34 H 4.205359 4.773923 5.746112 0.972757 3.140743 35 H 2.828370 2.243372 6.199586 3.356156 4.131412 36 H 2.455134 7.140599 10.644109 6.096372 6.852990 37 H 4.420623 8.617421 11.419633 6.632820 7.269973 38 H 6.775507 10.720858 12.782132 8.052000 8.784337 39 H 7.120267 9.737918 9.944871 5.875587 7.463017 40 H 4.914755 7.351036 8.118771 3.696926 5.610911 41 H 6.586724 4.512665 2.588674 2.254839 3.700622 42 H 8.827155 4.507285 2.583996 5.982534 6.027930 43 H 7.275878 2.555011 4.507107 5.755971 5.383175 44 H 4.111721 2.295068 6.112479 3.357628 2.080644 45 H 3.526787 3.830506 6.738968 2.718766 2.043214 46 H 4.207053 4.674922 5.559646 2.566787 5.119158 47 H 3.479383 4.404849 6.604570 3.910222 5.938446 48 H 4.615492 3.536423 4.889420 3.290634 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436849 6.405726 0.000000 9 N 9.177496 11.272514 7.630924 0.000000 10 C 1.319218 1.359550 5.720226 9.960139 0.000000 11 C 2.202877 1.318052 5.640481 11.335036 2.086254 12 C 2.428616 3.600623 3.343681 10.006087 3.468298 13 C 3.282240 4.354649 2.974712 10.029496 4.250831 14 C 4.603918 5.853077 2.480028 10.054710 5.700601 15 C 5.696972 6.841721 3.169454 10.357577 6.707059 16 C 4.717224 6.410206 1.300509 8.887023 5.976566 17 C 6.056546 8.053285 2.307886 7.753946 7.374226 18 C 5.254256 7.365566 1.381110 6.861773 6.558006 19 C 8.247738 10.398063 6.490364 1.157463 9.113875 20 C 5.636025 7.866003 2.466336 5.387514 6.860092 21 C 6.546203 8.797836 3.730683 4.830940 7.734470 22 C 7.268131 9.522004 4.876203 3.507834 8.350159 23 C 7.187059 9.399138 5.083941 2.596179 8.171508 24 C 6.365421 8.529427 4.251001 3.510836 7.343889 25 C 5.534629 7.720455 2.869710 4.834514 6.643829 26 C 3.992300 4.266885 4.441662 11.393028 4.587079 27 C 4.337140 4.297050 5.230356 11.618133 4.655438 28 C 5.408987 4.840115 6.579273 12.950003 5.483244 29 C 6.104339 5.325947 7.232530 14.005818 6.175475 30 C 5.864723 5.297491 6.688168 13.827659 6.123211 31 C 4.876329 4.788304 5.350249 12.582651 5.378685 32 H 2.098565 2.150842 6.344231 9.674680 1.080385 33 H 3.230979 2.148501 6.123965 12.272643 3.147721 34 H 3.130912 4.877415 2.023056 8.196993 4.237186 35 H 5.105593 6.117018 3.321581 10.946898 6.145492 36 H 6.932621 8.954733 3.349820 7.703174 8.239679 37 H 6.911704 9.119111 4.066202 5.637298 8.128201 38 H 8.099714 10.338074 5.836169 3.483493 9.153948 39 H 6.624499 8.674300 4.894676 3.489130 7.477918 40 H 5.119039 7.192667 2.519456 5.651795 6.197717 41 H 4.123073 4.345941 5.001585 10.847163 4.440235 42 H 7.042384 6.034572 8.308232 15.017950 6.986487 43 H 6.661926 5.989332 7.432219 14.714603 6.902721 44 H 3.259393 3.979992 4.039771 10.911132 4.128402 45 H 2.504563 4.191964 2.723096 9.139597 3.742409 46 H 5.560770 6.838831 2.974275 9.622563 6.552453 47 H 6.609021 7.846262 3.468890 10.533217 7.683295 48 H 6.028154 6.827836 4.174214 11.317451 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758564 2.549908 1.560318 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956590 2.519847 1.506411 2.483348 17 C 7.213126 4.763314 4.814473 3.913882 4.678576 18 C 6.663077 4.352667 4.273818 3.671170 4.347915 19 C 10.375068 8.932759 8.948893 8.928042 9.261648 20 C 7.379249 5.329550 5.293730 4.938768 5.480224 21 C 8.365629 6.359024 6.528084 6.144452 6.770234 22 C 9.247370 7.439748 7.599393 7.344418 7.884461 23 C 9.247116 7.634398 7.638519 7.541367 7.924477 24 C 8.364126 6.803414 6.618811 6.603723 6.863836 25 C 7.384425 5.606216 5.361136 5.240567 5.552981 26 C 3.205691 2.504700 1.524033 2.531523 3.010246 27 C 3.563769 3.561936 2.535709 3.626290 3.682866 28 C 4.199994 4.691983 3.806509 4.772756 4.695397 29 C 4.524817 5.047552 4.346576 5.123206 5.149164 30 C 4.242766 4.364587 3.842772 4.415540 4.690384 31 C 3.589816 3.090096 2.554055 3.111794 3.649897 32 H 3.129051 4.453273 5.177147 6.603838 7.549714 33 H 1.081621 2.862441 3.524233 4.819360 5.837316 34 H 4.268259 2.617546 1.931585 2.542242 3.114018 35 H 4.899223 2.769262 2.166085 1.093398 2.161026 36 H 8.139331 5.721711 5.872905 4.949942 5.678926 37 H 8.602115 6.501566 6.806657 6.302925 7.046975 38 H 10.085932 8.298516 8.558909 8.276392 8.866770 39 H 8.617516 7.270670 6.970676 7.085667 7.207264 40 H 6.831030 5.126529 4.649507 4.615087 4.773634 41 H 3.850628 3.808926 2.735909 3.877730 3.826519 42 H 5.347958 6.092031 5.429414 6.175790 6.119885 43 H 4.909718 5.041609 4.687471 5.084966 5.407196 44 H 2.750823 1.091680 2.187204 2.820500 4.242211 45 H 3.314889 1.091709 2.179466 2.760039 4.183192 46 H 5.977171 4.191801 2.764452 2.162653 1.091702 47 H 6.787794 4.714123 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738640 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026665 2.502291 3.722122 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197074 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456649 2.420234 25 C 4.154305 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764880 10.338648 6.787227 27 C 4.890996 7.260243 6.598826 10.626960 7.436415 28 C 6.141499 8.544423 7.948743 11.976799 8.818222 29 C 6.575618 8.973487 8.566962 12.993194 9.585392 30 C 5.852704 8.172982 7.947435 12.766193 9.097028 31 C 4.503402 6.807087 6.584409 11.502310 7.754230 32 H 6.765187 7.987436 7.079972 8.921802 7.171954 33 H 5.695440 7.607656 7.195573 11.282209 8.062658 34 H 2.528593 4.285029 3.268249 7.144371 3.860611 35 H 2.120205 4.255058 4.326946 9.806609 5.702774 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817170 2.738430 2.724066 4.589789 2.159493 38 H 6.862801 5.072329 4.650898 2.670713 3.405995 39 H 6.184625 5.877628 4.636228 2.672974 3.405275 40 H 3.772191 4.022551 2.682770 4.600786 2.148847 41 H 4.930736 7.192730 6.354897 9.899625 7.007733 42 H 7.641418 10.040513 9.645604 14.019810 10.659511 43 H 6.483963 8.708276 8.626724 13.635178 9.850061 44 H 3.354153 5.081519 4.947934 9.821583 6.066597 45 H 2.562943 3.917221 3.497400 8.054352 4.422373 46 H 2.755915 4.794815 4.180319 8.563297 5.076332 47 H 2.696835 4.495066 4.398512 9.429360 5.584014 48 H 3.437352 5.711756 5.402546 10.237536 6.526019 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064661 7.974344 6.757398 27 C 8.753688 9.675555 9.449539 8.246402 7.150935 28 C 10.135473 11.061959 10.819593 9.598904 8.523075 29 C 10.860854 11.886310 11.773401 10.611633 9.455959 30 C 10.304105 11.426248 11.474093 10.408332 9.168031 31 C 8.939532 10.082259 10.184393 9.166568 7.897616 32 H 7.961521 8.409876 8.122413 7.342301 6.833075 33 H 9.074362 10.042617 10.102599 9.204892 8.143763 34 H 5.179016 6.061206 5.892628 4.777448 3.602349 35 H 6.795760 8.068050 8.396394 7.547400 6.171039 36 H 2.926242 4.245355 5.259352 5.274096 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154395 3.406131 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346638 9.153972 8.794079 7.535902 6.541444 42 H 11.940592 12.956667 12.818192 11.637402 10.501593 43 H 11.006190 12.180326 12.314502 11.298481 10.026344 44 H 7.009798 8.170412 8.493586 7.737331 6.503330 45 H 5.354454 6.448467 6.740275 6.029068 4.845185 46 H 6.433711 7.419201 7.289182 6.132004 4.900369 47 H 6.785126 7.937607 8.078434 7.110128 5.798171 48 H 7.830426 8.931631 8.923139 7.811601 6.529212 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381878 2.720312 2.392716 1.384523 32 H 5.559442 5.489707 6.288490 7.070845 7.125269 33 H 3.023675 3.474732 3.842832 3.850813 3.438815 34 H 3.200932 3.614589 5.000958 5.882758 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061892 36 H 7.288559 8.333955 9.611409 10.006651 9.159542 37 H 8.325742 9.173672 10.536561 11.145119 10.464835 38 H 10.067707 10.692649 12.078847 12.871383 12.364742 39 H 8.216004 8.306831 9.612532 10.720261 10.656628 40 H 5.950252 6.228673 7.581883 8.567264 8.372365 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732437 3.970381 4.894584 4.944698 4.015164 45 H 3.456324 4.470860 5.686726 6.108037 5.410794 46 H 3.350507 3.703022 4.814132 5.530163 5.300870 47 H 4.011209 4.738132 5.668117 6.001977 5.446019 48 H 2.670071 3.182462 3.949123 4.294573 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418130 0.000000 33 H 2.992446 4.162024 0.000000 34 H 4.436631 4.862911 4.853661 0.000000 35 H 2.791645 7.124067 4.752200 3.541857 0.000000 36 H 7.798272 8.806816 8.537933 5.323975 5.198302 37 H 9.082759 8.425542 9.243011 5.706005 6.799974 38 H 11.007771 9.174198 10.884099 7.083639 8.937510 39 H 9.486294 7.381439 9.486334 5.055298 8.092458 40 H 7.157362 6.448778 7.553610 2.814690 5.629186 41 H 3.371398 5.128026 4.042788 3.179068 4.515194 42 H 3.388391 7.834707 4.611947 6.934997 6.025915 43 H 2.133653 7.924384 3.976049 6.558097 4.528853 44 H 2.785130 5.162858 2.717447 3.615221 2.595556 45 H 4.093640 4.587896 3.808334 2.507207 3.089925 46 H 4.294061 7.284438 6.152560 2.665238 3.062199 47 H 4.448208 8.523827 6.767982 3.942087 2.518462 48 H 3.120806 7.771665 5.644167 3.757202 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712567 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879631 10.194093 7.491476 5.571805 42 H 11.069002 12.228260 13.945838 11.707572 9.593791 43 H 9.642455 11.080591 13.085186 11.601529 9.275514 44 H 5.970039 7.005041 8.972207 8.267492 6.075617 45 H 4.825243 5.458156 7.269066 6.604345 4.537450 46 H 5.807181 6.869175 8.447678 6.360223 4.012917 47 H 5.387688 6.975027 8.873098 7.526450 5.129207 48 H 6.709982 8.108904 9.924240 8.078596 5.685033 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462866 5.941267 4.488317 0.000000 45 H 4.550856 7.162898 6.057600 1.779488 0.000000 46 H 3.532099 6.495031 6.137274 4.755933 4.368285 47 H 4.903767 6.924686 6.030561 4.929575 4.843707 48 H 3.521077 5.198990 4.637157 4.447560 4.747057 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241821056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000002 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000035 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3495 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000004399 -0.000002177 2 9 -0.000001228 -0.000001861 -0.000000554 3 9 0.000001923 0.000004361 0.000001543 4 8 0.000000793 0.000001389 0.000000345 5 7 -0.000003133 0.000000711 0.000001299 6 7 -0.000002943 0.000002148 0.000002297 7 7 -0.000004172 0.000002990 0.000003033 8 7 0.000000863 -0.000001307 -0.000000905 9 7 0.000001319 0.000001581 0.000000512 10 6 -0.000003702 0.000003443 0.000002333 11 6 -0.000003201 0.000002286 0.000002007 12 6 -0.000002050 -0.000000472 0.000000352 13 6 -0.000000018 -0.000000073 -0.000000026 14 6 0.000000865 -0.000001466 -0.000000921 15 6 0.000002841 -0.000001189 -0.000001489 16 6 0.000000521 -0.000002291 -0.000001397 17 6 0.000000070 -0.000003848 -0.000001948 18 6 0.000000475 -0.000002402 -0.000001124 19 6 0.000001175 0.000000955 0.000000141 20 6 0.000000578 -0.000001433 -0.000000868 21 6 -0.000000184 -0.000002149 -0.000001126 22 6 -0.000000170 -0.000001368 -0.000000634 23 6 0.000000977 0.000000122 -0.000000143 24 6 0.000001729 0.000000978 -0.000000256 25 6 0.000001459 0.000000176 -0.000000405 26 6 0.000000152 0.000000613 0.000000094 27 6 0.000000886 0.000002328 0.000000876 28 6 0.000001305 0.000002764 0.000000992 29 6 0.000000538 0.000001829 0.000000742 30 6 -0.000000319 0.000000276 0.000000196 31 6 -0.000000273 -0.000000461 0.000000014 32 1 -0.000004238 0.000004196 0.000003293 33 1 -0.000003590 0.000001326 0.000001726 34 1 0.000000690 0.000000914 0.000000278 35 1 0.000000419 -0.000002538 -0.000001278 36 1 -0.000000244 -0.000004885 -0.000002289 37 1 -0.000000866 -0.000003459 -0.000001428 38 1 -0.000000560 -0.000002057 -0.000000781 39 1 0.000002425 0.000002185 0.000000349 40 1 0.000002096 0.000000777 -0.000000229 41 1 0.000001500 0.000003054 0.000001018 42 1 0.000000715 0.000002343 0.000000878 43 1 -0.000000783 -0.000000577 -0.000000075 44 1 -0.000002559 -0.000001204 0.000000143 45 1 -0.000002323 -0.000000962 0.000000250 46 1 0.000003520 -0.000000240 -0.000001160 47 1 0.000003582 -0.000002303 -0.000002197 48 1 0.000003132 -0.000000802 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004885 RMS 0.000001864 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 0.000000065 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.50D-11 DEPred=-3.12D-11 R=-4.81D-01 Trust test=-4.81D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.06269184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.347386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929915 6.648870 2 9 0 -2.037574 10.789937 2.893223 3 9 0 2.327133 9.578281 -0.075648 4 8 0 1.106916 8.410596 4.411567 5 7 0 1.141261 11.148661 5.066005 6 7 0 2.166195 10.869293 5.895523 7 7 0 2.746645 12.497950 4.439426 8 7 0 -0.478322 7.356337 6.487911 9 7 0 3.707283 4.247072 12.059644 10 6 0 3.101872 11.703071 5.483627 11 6 0 1.508029 12.114899 4.202019 12 6 0 -0.087016 10.386181 5.128829 13 6 0 -0.047953 9.169275 4.169088 14 6 0 -1.327995 8.296892 4.356256 15 6 0 -1.292881 7.067519 3.438561 16 6 0 -1.457414 7.850994 5.789329 17 6 0 -2.195854 7.247646 8.025640 18 6 0 -0.874419 7.014065 7.765965 19 6 0 2.936641 4.718719 11.336194 20 6 0 0.109129 6.433439 8.698336 21 6 0 -0.140608 6.390741 10.075607 22 6 0 0.781075 5.827123 10.943557 23 6 0 1.976462 5.303336 10.438314 24 6 0 2.241969 5.350228 9.066005 25 6 0 1.311256 5.912897 8.205217 26 6 0 0.046129 9.669476 2.732555 27 6 0 1.161508 9.374758 1.949898 28 6 0 1.245192 9.874598 0.659129 29 6 0 0.256635 10.669363 0.100957 30 6 0 -0.860709 10.970368 0.873273 31 6 0 -0.943759 10.468659 2.161021 32 1 0 4.072720 11.744219 5.955848 33 1 0 0.845913 12.498907 3.437791 34 1 0 1.017187 8.018944 5.297465 35 1 0 -2.197841 8.911692 4.109461 36 1 0 -2.752764 7.038207 8.926560 37 1 0 -1.053528 6.817907 10.477049 38 1 0 0.588006 5.797026 12.009900 39 1 0 3.171681 4.944667 8.683177 40 1 0 1.506368 5.947830 7.139666 41 1 0 1.959978 8.766589 2.354905 42 1 0 0.366799 11.039892 -0.911003 43 1 0 -1.666943 11.587390 0.494311 44 1 0 -0.928738 11.038041 4.887277 45 1 0 -0.183404 10.043584 6.160897 46 1 0 -0.398668 6.477197 3.647645 47 1 0 -2.175087 6.444806 3.602895 48 1 0 -1.273742 7.373823 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670111 4.225452 4.794530 0.000000 5 N 5.451602 3.867125 5.505358 2.815398 0.000000 6 N 5.960506 5.166408 6.111259 3.060945 1.347826 7 N 7.639468 5.310067 5.393176 4.404084 2.188708 8 N 2.556190 5.209861 7.475822 2.817027 4.361947 9 N 9.345987 12.642616 13.326362 9.087900 10.155166 10 C 7.238148 5.827341 6.001707 3.996192 2.079849 11 C 6.595552 4.004968 5.040218 3.731844 1.347073 12 C 4.076949 2.994265 5.793737 2.417204 1.447061 13 C 4.023603 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885889 2.438192 3.838431 15 C 3.720600 3.835148 5.635431 2.917126 5.022882 16 C 1.736436 4.166702 7.190568 2.964316 4.260389 17 C 1.717912 6.238155 9.566615 5.032123 5.925681 18 C 2.540383 6.273257 8.849634 4.138595 5.333632 19 C 8.191569 11.527630 12.418412 8.057810 9.158756 20 C 3.985552 7.568800 9.580833 4.825050 6.040897 21 C 4.699342 8.633542 10.922369 6.141456 7.026885 22 C 6.073926 9.868241 11.742417 7.031884 7.936884 23 C 6.757824 10.155967 11.355242 6.836143 7.982925 24 C 6.292910 9.274058 10.072413 5.684891 7.129753 25 C 4.976891 7.950941 9.112616 4.546651 6.107109 26 C 5.236909 2.371300 3.619019 2.351410 2.971916 27 C 6.417846 3.623081 2.345834 2.644316 3.585703 28 C 7.574769 4.074994 1.341005 4.030287 4.588528 29 C 7.794423 3.615893 2.347043 4.940281 5.065964 30 C 6.857567 2.344731 3.605647 4.789938 4.649588 31 C 5.537859 1.354906 4.061304 3.675031 3.639868 32 H 8.034074 6.901160 6.642085 4.721635 3.120891 33 H 6.760406 3.395826 4.802949 4.210777 2.135761 34 H 4.205360 4.773923 5.746114 0.972757 3.140716 35 H 2.828369 2.243374 6.199586 3.356156 4.131417 36 H 2.455134 7.140597 10.644109 6.096370 6.852966 37 H 4.420620 8.617411 11.419629 6.632815 7.269933 38 H 6.775505 10.720850 12.782132 8.051998 8.784290 39 H 7.120267 9.737920 9.944881 5.875591 7.462981 40 H 4.914757 7.351041 8.118779 3.696931 5.610883 41 H 6.586724 4.512665 2.588674 2.254840 3.700625 42 H 8.827156 4.507285 2.583996 5.982535 6.027955 43 H 7.275878 2.555011 4.507107 5.755972 5.383203 44 H 4.111746 2.295064 6.112464 3.357626 2.080643 45 H 3.526771 3.830494 6.738976 2.718774 2.043214 46 H 4.207054 4.674921 5.559642 2.566786 5.119150 47 H 3.479381 4.404851 6.604569 3.910221 5.938443 48 H 4.615490 3.536423 4.889420 3.290635 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436806 6.405692 0.000000 9 N 9.177427 11.272424 7.630926 0.000000 10 C 1.319218 1.359549 5.720181 9.960042 0.000000 11 C 2.202878 1.318052 5.640461 11.334976 2.086254 12 C 2.428616 3.600622 3.343678 10.006077 3.468297 13 C 3.282238 4.354646 2.974711 10.029495 4.250827 14 C 4.603906 5.853077 2.480028 10.054713 5.700591 15 C 5.696960 6.841717 3.169457 10.357589 6.707048 16 C 4.717197 6.410192 1.300509 8.887024 5.976541 17 C 6.056500 8.053255 2.307887 7.753945 7.374180 18 C 5.254205 7.365526 1.381110 6.861773 6.557952 19 C 8.247669 10.397978 6.490366 1.157463 9.113781 20 C 5.635963 7.865945 2.466337 5.387514 6.860020 21 C 6.546134 8.797771 3.730682 4.830941 7.734391 22 C 7.268059 9.521929 4.876204 3.507835 8.350072 23 C 7.186990 9.399059 5.083942 2.596179 8.171418 24 C 6.365358 8.529353 4.251003 3.510836 7.343805 25 C 5.534570 7.720392 2.869712 4.834514 6.643754 26 C 3.992318 4.266903 4.441662 11.393029 4.587098 27 C 4.337164 4.297062 5.230356 11.618137 4.655459 28 C 5.409019 4.840144 6.579274 12.950007 5.483279 29 C 6.104375 5.325993 7.232530 14.005821 6.175521 30 C 5.864755 5.297543 6.688168 13.827659 6.123256 31 C 4.876353 4.788344 5.350248 12.582650 5.378718 32 H 2.098565 2.150842 6.344177 9.674559 1.080385 33 H 3.230979 2.148501 6.123957 12.272594 3.147721 34 H 3.130875 4.877372 2.023057 8.196994 4.237140 35 H 5.105588 6.117032 3.321581 10.946898 6.145493 36 H 6.932572 8.954701 3.349821 7.703172 8.239630 37 H 6.911636 9.119051 4.066201 5.637298 8.128126 38 H 8.099640 10.337997 5.836169 3.483493 9.153858 39 H 6.624441 8.674224 4.894678 3.489131 7.477835 40 H 5.118990 7.192611 2.519458 5.651795 6.197652 41 H 4.123089 4.345933 5.001585 10.847169 4.440242 42 H 7.042423 6.034624 8.308233 15.017953 6.986538 43 H 6.661959 5.989392 7.432219 14.714602 6.902771 44 H 3.259393 3.979994 4.039784 10.911133 4.128403 45 H 2.504563 4.191965 2.723089 9.139596 3.742410 46 H 5.560753 6.838814 2.974280 9.622578 6.552431 47 H 6.609006 7.846260 3.468893 10.533229 7.683280 48 H 6.028153 6.827843 4.174217 11.317464 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758571 2.549908 1.560318 0.000000 15 C 5.822715 3.914670 2.549685 1.534522 0.000000 16 C 5.430865 2.956591 2.519847 1.506411 2.483348 17 C 7.213111 4.763309 4.814471 3.913882 4.678579 18 C 6.663053 4.352661 4.273816 3.671170 4.347919 19 C 10.375011 8.932749 8.948892 8.928044 9.261659 20 C 7.379212 5.329543 5.293729 4.938769 5.480230 21 C 8.365586 6.359012 6.528079 6.144451 6.770240 22 C 9.247320 7.439736 7.599389 7.344418 7.884469 23 C 9.247064 7.634389 7.638517 7.541369 7.924487 24 C 8.364078 6.803408 6.618812 6.603727 6.863846 25 C 7.384385 5.606211 5.361137 5.240570 5.552990 26 C 3.205709 2.504700 1.524034 2.531524 3.010245 27 C 3.563776 3.561937 2.535709 3.626290 3.682865 28 C 4.200013 4.691984 3.806510 4.772756 4.695397 29 C 4.524851 5.047553 4.346576 5.123207 5.149163 30 C 4.242808 4.364588 3.842772 4.415541 4.690384 31 C 3.589853 3.090096 2.554055 3.111795 3.649897 32 H 3.129051 4.453272 5.177141 6.603823 7.549697 33 H 1.081621 2.862442 3.524236 4.819376 5.837330 34 H 4.268228 2.617540 1.931585 2.542245 3.114025 35 H 4.899242 2.769262 2.166085 1.093398 2.161026 36 H 8.139314 5.721705 5.872903 4.949942 5.678930 37 H 8.602074 6.501552 6.806650 6.302922 7.046979 38 H 10.085879 8.298502 8.558904 8.276391 8.866777 39 H 8.617467 7.270666 6.970679 7.085672 7.207276 40 H 6.830996 5.126529 4.649512 4.615092 4.773644 41 H 3.850619 3.808926 2.735910 3.877730 3.826518 42 H 5.347994 6.092032 5.429415 6.175791 6.119885 43 H 4.909767 5.041609 4.687472 5.084967 5.407196 44 H 2.750824 1.091679 2.187204 2.820512 4.242220 45 H 3.314890 1.091709 2.179466 2.760028 4.183183 46 H 5.977165 4.191800 2.764450 2.162653 1.091702 47 H 6.787802 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240590 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764880 10.338649 6.787227 27 C 4.890996 7.260243 6.598826 10.626963 7.436415 28 C 6.141499 8.544423 7.948743 11.976802 8.818223 29 C 6.575618 8.973486 8.566962 12.993196 9.585392 30 C 5.852705 8.172981 7.947435 12.766193 9.097027 31 C 4.503403 6.807086 6.584408 11.502309 7.754228 32 H 6.765154 7.987379 7.079906 8.921684 7.171867 33 H 5.695449 7.607657 7.195562 11.282164 8.062634 34 H 2.528595 4.285029 3.268249 7.144371 3.860611 35 H 2.120205 4.255056 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738428 2.724065 4.589790 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192729 6.354897 9.899630 7.007734 42 H 7.641418 10.040513 9.645604 14.019812 10.659511 43 H 6.483964 8.708274 8.626723 13.635177 9.850059 44 H 3.354172 5.081535 4.947947 9.821584 6.066605 45 H 2.562931 3.917204 3.497389 8.054351 4.422366 46 H 2.755916 4.794821 4.180326 8.563312 5.076342 47 H 2.696834 4.495070 4.398516 9.429371 5.584020 48 H 3.437351 5.711759 5.402549 10.237548 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043966 9.095295 9.064662 7.974347 6.757401 27 C 8.753686 9.675555 9.449542 8.246407 7.150939 28 C 10.135471 11.061958 10.819596 9.598909 8.523080 29 C 10.860850 11.886308 11.773403 10.611637 9.455963 30 C 10.304100 11.426244 11.474092 10.408335 9.168034 31 C 8.939527 10.082254 10.184392 9.166570 7.897618 32 H 7.961424 8.409768 8.122300 7.342196 6.832983 33 H 9.074333 10.042581 10.102559 9.204856 8.143735 34 H 5.179014 6.061204 5.892628 4.777450 3.602351 35 H 6.795756 8.068047 8.396393 7.547401 6.171041 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346638 9.153973 8.794083 7.535908 6.541449 42 H 11.940589 12.956665 12.818193 11.637406 10.501597 43 H 11.006185 12.180321 12.314501 11.298483 10.026346 44 H 7.009802 8.170414 8.493589 7.737336 6.503338 45 H 5.354442 6.448457 6.740272 6.029070 4.845186 46 H 6.433721 7.419213 7.289196 6.132018 4.900381 47 H 6.785133 7.937616 8.078445 7.110137 5.798179 48 H 7.830431 8.931638 8.923149 7.811613 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559461 5.489730 6.288532 7.070896 7.125316 33 H 3.023688 3.474728 3.842836 3.850837 3.438858 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061894 36 H 7.288558 8.333955 9.611409 10.006650 9.159540 37 H 8.325736 9.173667 10.536556 11.145112 10.464827 38 H 10.067702 10.692647 12.078844 12.871379 12.364735 39 H 8.216009 8.306838 9.612540 10.720269 10.656634 40 H 5.950258 6.228680 7.581891 8.567271 8.372372 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970369 4.894569 4.944683 4.015150 45 H 3.456324 4.470865 5.686730 6.108037 5.410789 46 H 3.350504 3.703019 4.814129 5.530161 5.300868 47 H 4.011209 4.738131 5.668117 6.001977 5.446020 48 H 2.670071 3.182462 3.949123 4.294573 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418164 0.000000 33 H 2.992486 4.162024 0.000000 34 H 4.436631 4.862861 4.853636 0.000000 35 H 2.791646 7.124064 4.752230 3.541858 0.000000 36 H 7.798270 8.806753 8.537933 5.323975 5.198300 37 H 9.082750 8.425451 9.242985 5.706000 6.799967 38 H 11.007764 9.174087 10.884060 7.083636 8.937506 39 H 9.486299 7.381335 9.486296 5.055302 8.092462 40 H 7.157368 6.448698 7.553587 2.814696 5.629190 41 H 3.371398 5.128036 4.042769 3.179070 4.515194 42 H 3.388392 7.834766 4.611972 6.934998 6.025917 43 H 2.133653 7.924437 3.976102 6.558098 4.528855 44 H 2.785120 5.162859 2.717448 3.615222 2.595569 45 H 4.093634 4.587897 3.808334 2.507211 3.089907 46 H 4.294059 7.284409 6.152561 2.665245 3.062199 47 H 4.448210 8.523806 6.768002 3.942093 2.518463 48 H 3.120806 7.771662 5.644185 3.757209 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879628 10.194093 7.491485 5.571813 42 H 11.069001 12.228254 13.945834 11.707580 9.593799 43 H 9.642453 11.080582 13.085178 11.601534 9.275521 44 H 5.970054 7.005045 8.972208 8.267497 6.075627 45 H 4.825224 5.458138 7.269055 6.604351 4.537458 46 H 5.807188 6.869183 8.447689 6.360238 4.012929 47 H 5.387693 6.975033 8.873107 7.526461 5.129215 48 H 6.709985 8.108906 9.924246 8.078609 5.685044 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462856 5.941251 4.488305 0.000000 45 H 4.550866 7.162899 6.057592 1.779488 0.000000 46 H 3.532095 6.495028 6.137272 4.755939 4.368282 47 H 4.903766 6.924686 6.030563 4.929588 4.843695 48 H 3.521077 5.198990 4.637156 4.447563 4.747050 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723254 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2246927687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000017 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3056 1695. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000004098 -0.000002056 2 9 -0.000001189 -0.000001939 -0.000000568 3 9 0.000002037 0.000004330 0.000001510 4 8 0.000000810 0.000001344 0.000000121 5 7 -0.000002964 0.000001514 0.000001557 6 7 -0.000002928 0.000001701 0.000001625 7 7 -0.000004297 0.000003524 0.000003047 8 7 0.000000774 -0.000001381 -0.000000721 9 7 0.000001240 0.000001584 0.000000412 10 6 -0.000003786 0.000003342 0.000002745 11 6 -0.000003459 0.000001329 0.000001617 12 6 -0.000002171 -0.000000257 0.000000584 13 6 0.000000072 -0.000000046 0.000000018 14 6 0.000000856 -0.000001681 -0.000001124 15 6 0.000002890 -0.000001198 -0.000001548 16 6 0.000000624 -0.000002280 -0.000001290 17 6 0.000000015 -0.000004146 -0.000002014 18 6 0.000000522 -0.000002077 -0.000001228 19 6 0.000001225 0.000000947 0.000000203 20 6 0.000000639 -0.000001446 -0.000000929 21 6 -0.000000161 -0.000002215 -0.000001050 22 6 0.000000008 -0.000001467 -0.000000653 23 6 0.000000826 0.000000210 -0.000000275 24 6 0.000001733 0.000000935 -0.000000063 25 6 0.000001420 0.000000239 -0.000000357 26 6 0.000000220 0.000000687 0.000000396 27 6 0.000001054 0.000002249 0.000000765 28 6 0.000001078 0.000002844 0.000001027 29 6 0.000000524 0.000001808 0.000000756 30 6 -0.000000236 0.000000204 0.000000188 31 6 -0.000000385 -0.000000221 -0.000000053 32 1 -0.000004076 0.000004292 0.000003374 33 1 -0.000003567 0.000001274 0.000001785 34 1 0.000000688 0.000000795 0.000000313 35 1 0.000000300 -0.000002465 -0.000001326 36 1 -0.000000263 -0.000004960 -0.000002371 37 1 -0.000000864 -0.000003465 -0.000001413 38 1 -0.000000551 -0.000002080 -0.000000841 39 1 0.000002384 0.000002210 0.000000370 40 1 0.000002101 0.000000804 -0.000000242 41 1 0.000001547 0.000003015 0.000001043 42 1 0.000000696 0.000002323 0.000000937 43 1 -0.000000731 -0.000000605 -0.000000050 44 1 -0.000002611 -0.000001304 0.000000210 45 1 -0.000002214 -0.000000805 0.000000260 46 1 0.000003489 -0.000000226 -0.000001146 47 1 0.000003536 -0.000002325 -0.000002205 48 1 0.000003128 -0.000000819 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000085 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 6.37D-12 DEPred=-1.35D-11 R=-4.73D-01 Trust test=-4.73D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.58553538D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 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0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10447 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00112 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.525208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964108 7.929946 6.648889 2 9 0 -2.037560 10.789935 2.893226 3 9 0 2.327143 9.578258 -0.075642 4 8 0 1.106934 8.410606 4.411581 5 7 0 1.141258 11.148701 5.065970 6 7 0 2.166223 10.869362 5.895459 7 7 0 2.746586 12.498038 4.439349 8 7 0 -0.478312 7.356346 6.487931 9 7 0 3.707240 4.246971 12.059644 10 6 0 3.101864 11.703169 5.483540 11 6 0 1.507977 12.114945 4.201970 12 6 0 -0.087000 10.386196 5.128832 13 6 0 -0.047937 9.169283 4.169099 14 6 0 -1.327979 8.296902 4.356274 15 6 0 -1.292867 7.067523 3.438585 16 6 0 -1.457400 7.851012 5.789349 17 6 0 -2.195849 7.247657 8.025654 18 6 0 -0.874414 7.014071 7.765982 19 6 0 2.936608 4.718640 11.336197 20 6 0 0.109126 6.433427 8.698350 21 6 0 -0.140619 6.390711 10.075620 22 6 0 0.781055 5.827072 10.943567 23 6 0 1.976440 5.303282 10.438322 24 6 0 2.241954 5.350192 9.066015 25 6 0 1.311251 5.912882 8.205231 26 6 0 0.046144 9.669475 2.732563 27 6 0 1.161521 9.374751 1.949907 28 6 0 1.245203 9.874580 0.659134 29 6 0 0.256644 10.669339 0.100956 30 6 0 -0.860699 10.970350 0.873272 31 6 0 -0.943746 10.468653 2.161025 32 1 0 4.072723 11.744348 5.955737 33 1 0 0.845830 12.498932 3.437759 34 1 0 1.017203 8.018952 5.297477 35 1 0 -2.197824 8.911702 4.109475 36 1 0 -2.752763 7.038214 8.926570 37 1 0 -1.053537 6.817879 10.477063 38 1 0 0.587980 5.796960 12.009907 39 1 0 3.171665 4.944628 8.683186 40 1 0 1.506369 5.947829 7.139681 41 1 0 1.959992 8.766586 2.354918 42 1 0 0.366806 11.039859 -0.911007 43 1 0 -1.666933 11.587369 0.494306 44 1 0 -0.928741 11.038037 4.887295 45 1 0 -0.183357 10.043605 6.160906 46 1 0 -0.398653 6.477203 3.647672 47 1 0 -2.175073 6.444811 3.602925 48 1 0 -1.273729 7.373821 2.390241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810721 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670114 4.225453 4.794527 0.000000 5 N 5.451610 3.867094 5.505342 2.815416 0.000000 6 N 5.960547 5.166382 6.111210 3.060958 1.347826 7 N 7.639474 5.310006 5.393162 4.404127 2.188708 8 N 2.556190 5.209865 7.475825 2.817037 4.361988 9 N 9.345986 12.642640 13.326382 9.087922 10.155275 10 C 7.238181 5.827298 6.001662 3.996225 2.079849 11 C 6.595542 4.004909 5.040217 3.731876 1.347073 12 C 4.076945 2.994266 5.793739 2.417205 1.447061 13 C 4.023602 2.865828 4.881198 1.402895 2.477228 14 C 2.840363 2.976446 5.885887 2.438193 3.838433 15 C 3.720602 3.835145 5.635428 2.917128 5.022884 16 C 1.736436 4.166700 7.190568 2.964321 4.260406 17 C 1.717912 6.238157 9.566616 5.032131 5.925720 18 C 2.540383 6.273262 8.849638 4.138606 5.333683 19 C 8.191568 11.527651 12.418430 8.057831 9.158860 20 C 3.985552 7.568811 9.580840 4.825065 6.040968 21 C 4.699343 8.633559 10.922382 6.141474 7.026967 22 C 6.073926 9.868262 11.742433 7.031905 7.936979 23 C 6.757824 10.155986 11.355256 6.836162 7.983021 24 C 6.292910 9.274071 10.072422 5.684907 7.129839 25 C 4.976891 7.950948 9.112621 4.546664 6.107181 26 C 5.236906 2.371300 3.619019 2.351409 2.971897 27 C 6.417843 3.623081 2.345834 2.644314 3.585688 28 C 7.574766 4.074994 1.341006 4.030285 4.588507 29 C 7.794418 3.615893 2.347044 4.940279 5.065935 30 C 6.857561 2.344731 3.605647 4.789937 4.649555 31 C 5.537854 1.354906 4.061305 3.675030 3.639838 32 H 8.034121 6.901118 6.642027 4.721668 3.120891 33 H 6.760371 3.395751 4.802980 4.210809 2.135760 34 H 4.205363 4.773924 5.746111 0.972757 3.140751 35 H 2.828368 2.243370 6.199582 3.356156 4.131406 36 H 2.455134 7.140600 10.644111 6.096380 6.853010 37 H 4.420621 8.617431 11.419644 6.632834 7.270012 38 H 6.775505 10.720874 12.782152 8.052020 8.784391 39 H 7.120267 9.737931 9.944889 5.875605 7.463065 40 H 4.914757 7.351041 8.118779 3.696938 5.610941 41 H 6.586723 4.512665 2.588674 2.254838 3.700622 42 H 8.827150 4.507285 2.583996 5.982533 6.027925 43 H 7.275871 2.555011 4.507107 5.755971 5.383167 44 H 4.111710 2.295070 6.112486 3.357628 2.080642 45 H 3.526792 3.830511 6.738968 2.718763 2.043215 46 H 4.207057 4.674919 5.559638 2.566788 5.119160 47 H 3.479383 4.404848 6.604565 3.910223 5.938446 48 H 4.615490 3.536420 4.889417 3.290637 5.219331 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436876 6.405752 0.000000 9 N 9.177579 11.272616 7.630927 0.000000 10 C 1.319218 1.359549 5.720256 9.960247 0.000000 11 C 2.202877 1.318052 5.640498 11.335114 2.086254 12 C 2.428617 3.600622 3.343690 10.006123 3.468298 13 C 3.282238 4.354653 2.974718 10.029517 4.250832 14 C 4.603921 5.853079 2.480029 10.054715 5.700605 15 C 5.696974 6.841725 3.169453 10.357570 6.707064 16 C 4.717239 6.410215 1.300509 8.887025 5.976581 17 C 6.056579 8.053307 2.307886 7.753944 7.374259 18 C 5.254293 7.365598 1.381110 6.861773 6.558046 19 C 8.247818 10.398157 6.490367 1.157463 9.113976 20 C 5.636077 7.866054 2.466337 5.387514 6.860151 21 C 6.546264 8.797895 3.730684 4.830941 7.734540 22 C 7.268203 9.522077 4.876205 3.507835 8.350244 23 C 7.187132 9.399220 5.083942 2.596179 8.171597 24 C 6.365485 8.529502 4.251003 3.510837 7.343970 25 C 5.534683 7.720514 2.869711 4.834514 6.643894 26 C 3.992289 4.266881 4.441667 11.393051 4.587069 27 C 4.337127 4.297054 5.230361 11.618158 4.655429 28 C 5.408971 4.840115 6.579277 12.950029 5.483231 29 C 6.104324 5.325937 7.232533 14.005843 6.175459 30 C 5.864709 5.297475 6.688171 13.827682 6.123193 31 C 4.876318 4.788290 5.350252 12.582673 5.378670 32 H 2.098565 2.150842 6.344265 9.674808 1.080385 33 H 3.230979 2.148501 6.123976 12.272710 3.147721 34 H 3.130921 4.877435 2.023065 8.197014 4.237203 35 H 5.105593 6.117010 3.321582 10.946903 6.145489 36 H 6.932659 8.954758 3.349820 7.703170 8.239716 37 H 6.911762 9.119163 4.066203 5.637298 8.128265 38 H 8.099790 10.338152 5.836171 3.483493 9.154037 39 H 6.624561 8.674380 4.894677 3.489131 7.478000 40 H 5.119080 7.192717 2.519456 5.651795 6.197770 41 H 4.123061 4.345955 5.001590 10.847189 4.440233 42 H 7.042368 6.034562 8.308235 15.017976 6.986469 43 H 6.661913 5.989310 7.432221 14.714626 6.902702 44 H 3.259394 3.979986 4.039773 10.911163 4.128400 45 H 2.504569 4.191965 2.723106 9.139629 3.742413 46 H 5.560773 6.838841 2.974275 9.622556 6.552462 47 H 6.609025 7.846266 3.468884 10.533196 7.683300 48 H 6.028153 6.827839 4.174214 11.317447 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528161 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758562 2.549907 1.560318 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430871 2.956592 2.519849 1.506411 2.483348 17 C 7.213139 4.763322 4.814477 3.913881 4.678571 18 C 6.663099 4.352678 4.273824 3.671170 4.347911 19 C 10.375139 8.932792 8.948912 8.928045 9.261641 20 C 7.379286 5.329569 5.293741 4.938769 5.480218 21 C 8.365673 6.359047 6.528096 6.144454 6.770228 22 C 9.247426 7.439776 7.599409 7.344421 7.884455 23 C 9.247178 7.634427 7.638535 7.541370 7.924471 24 C 8.364182 6.803438 6.618825 6.603725 6.863830 25 C 7.384469 5.606235 5.361147 5.240568 5.552975 26 C 3.205688 2.504700 1.524033 2.531522 3.010244 27 C 3.563774 3.561937 2.535709 3.626289 3.682863 28 C 4.199997 4.691985 3.806509 4.772754 4.695393 29 C 4.524813 5.047554 4.346576 5.123204 5.149158 30 C 4.242753 4.364589 3.842772 4.415538 4.690379 31 C 3.589803 3.090096 2.554055 3.111793 3.649894 32 H 3.129051 4.453273 5.177148 6.603843 7.549721 33 H 1.081621 2.862439 3.524235 4.819354 5.837313 34 H 4.268273 2.617547 1.931585 2.542243 3.114020 35 H 4.899212 2.769259 2.166083 1.093398 2.161027 36 H 8.139346 5.721720 5.872910 4.949941 5.678921 37 H 8.602153 6.501588 6.806669 6.302927 7.046969 38 H 10.085991 8.298547 8.558927 8.276395 8.866763 39 H 8.617575 7.270694 6.970691 7.085669 7.207258 40 H 6.831066 5.126543 4.649515 4.615087 4.773630 41 H 3.850640 3.808926 2.735909 3.877729 3.826518 42 H 5.347954 6.092033 5.429414 6.175787 6.119878 43 H 4.909702 5.041611 4.687472 5.084964 5.407190 44 H 2.750817 1.091679 2.187204 2.820496 4.242208 45 H 3.314889 1.091709 2.179466 2.760042 4.183194 46 H 5.977175 4.191801 2.764451 2.162653 1.091702 47 H 6.787793 4.714123 3.502572 2.171484 1.092275 48 H 5.787789 4.240591 2.809019 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972686 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237671 5.764886 10.338669 6.787237 27 C 4.890996 7.260246 6.598832 10.626982 7.436424 28 C 6.141498 8.544424 7.948748 11.976822 8.818231 29 C 6.575616 8.973487 8.566966 12.993217 9.585400 30 C 5.852703 8.172982 7.947439 12.766214 9.097036 31 C 4.503402 6.807089 6.584413 11.502330 7.754238 32 H 6.765206 7.987476 7.080019 8.921922 7.172022 33 H 5.695437 7.607659 7.195586 11.282270 8.062686 34 H 2.528597 4.285037 3.268259 7.144390 3.860625 35 H 2.120205 4.255057 4.326946 9.806614 5.702775 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817170 2.738428 2.724065 4.589790 2.159493 38 H 6.862802 5.072327 4.650898 2.670714 3.405995 39 H 6.184627 5.877627 4.636229 2.672974 3.405275 40 H 3.772191 4.022551 2.682770 4.600787 2.148847 41 H 4.930737 7.192733 6.354903 9.899648 7.007743 42 H 7.641416 10.040513 9.645607 14.019833 10.659519 43 H 6.483961 8.708275 8.626727 13.635198 9.850068 44 H 3.354148 5.081519 4.947938 9.821611 6.066609 45 H 2.562949 3.917235 3.497414 8.054382 4.422392 46 H 2.755917 4.794814 4.180318 8.563290 5.076328 47 H 2.696833 4.495056 4.398502 9.429340 5.584000 48 H 3.437351 5.711752 5.402543 10.237533 6.526015 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043982 9.095314 9.064679 7.974359 6.757409 27 C 8.753701 9.675572 9.449558 8.246418 7.150946 28 C 10.135485 11.061976 10.819612 9.598920 8.523086 29 C 10.860865 11.886327 11.773419 10.611648 9.455969 30 C 10.304116 11.426263 11.474110 10.408346 9.168040 31 C 8.939544 10.082275 10.184410 9.166582 7.897625 32 H 7.961602 8.409975 8.122518 7.342396 6.833150 33 H 9.074395 10.042662 10.102650 9.204940 8.143798 34 H 5.179031 6.061223 5.892647 4.777465 3.602364 35 H 6.795762 8.068053 8.396397 7.547402 6.171040 36 H 2.926239 4.245352 5.259348 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346651 9.153989 8.794098 7.535919 6.541456 42 H 11.940604 12.956684 12.818210 11.637416 10.501602 43 H 11.006201 12.180341 12.314519 11.298495 10.026352 44 H 7.009814 8.170434 8.493609 7.737350 6.503343 45 H 5.354479 6.448495 6.740302 6.029090 4.845203 46 H 6.433707 7.419196 7.289176 6.131999 4.900365 47 H 6.785110 7.937589 8.078416 7.110111 5.798157 48 H 7.830422 8.931627 8.923136 7.811599 6.529209 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559432 5.489695 6.288474 7.070824 7.125248 33 H 3.023677 3.474747 3.842848 3.850819 3.438808 34 H 3.200932 3.614588 5.000957 5.882758 5.640111 35 H 2.739616 4.020366 4.968543 5.018159 4.061889 36 H 7.288562 8.333958 9.611411 10.006651 9.159542 37 H 8.325753 9.173683 10.536572 11.145129 10.464845 38 H 10.067724 10.692668 12.078865 12.871402 12.364759 39 H 8.216020 8.306848 9.612549 10.720277 10.656643 40 H 5.950260 6.228681 7.581891 8.567270 8.372371 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732440 3.970386 4.894590 4.944706 4.015170 45 H 3.456324 4.470859 5.686726 6.108039 5.410797 46 H 3.350503 3.703017 4.814124 5.530155 5.300863 47 H 4.011208 4.738130 5.668113 6.001972 5.446015 48 H 2.670070 3.182461 3.949119 4.294567 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418115 0.000000 33 H 2.992435 4.162024 0.000000 34 H 4.436631 4.862929 4.853673 0.000000 35 H 2.791642 7.124066 4.752184 3.541857 0.000000 36 H 7.798273 8.806861 8.537936 5.323984 5.198300 37 H 9.082769 8.425617 9.243038 5.706018 6.799975 38 H 11.007788 9.174303 10.884146 7.083657 8.937514 39 H 9.486309 7.381536 9.486386 5.055314 8.092461 40 H 7.157369 6.448839 7.553641 2.814702 5.629186 41 H 3.371398 5.128020 4.042810 3.179066 4.515192 42 H 3.388392 7.834685 4.611954 6.934996 6.025911 43 H 2.133653 7.924363 3.976034 6.558097 4.528850 44 H 2.785134 5.162856 2.717438 3.615221 2.595549 45 H 4.093643 4.587901 3.808331 2.507205 3.089928 46 H 4.294057 7.284448 6.152562 2.665239 3.062199 47 H 4.448207 8.523835 6.767977 3.942087 2.518464 48 H 3.120803 7.771667 5.644164 3.757205 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712562 2.467077 0.000000 39 H 6.288178 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879643 10.194112 7.491495 5.571815 42 H 11.069001 12.228271 13.945857 11.707588 9.593797 43 H 9.642454 11.080601 13.085203 11.601543 9.275520 44 H 5.970040 7.005056 8.972231 8.267512 6.075625 45 H 4.825259 5.458180 7.269097 6.604365 4.537462 46 H 5.807180 6.869172 8.447672 6.360217 4.012913 47 H 5.387676 6.975012 8.873079 7.526434 5.129196 48 H 6.709976 8.108899 9.924235 8.078594 5.685032 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462870 5.941275 4.488323 0.000000 45 H 4.550854 7.162901 6.057604 1.779488 0.000000 46 H 3.532095 6.495022 6.137267 4.755930 4.368287 47 H 4.903766 6.924680 6.030557 4.929571 4.843709 48 H 3.521078 5.198983 4.637150 4.447558 4.747060 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723247 0.0649612 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2225194911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000046 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1281 224. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000004890 -0.000002291 2 9 -0.000001197 -0.000001792 -0.000000524 3 9 0.000001884 0.000004394 0.000001560 4 8 0.000000592 0.000001132 0.000000913 5 7 -0.000002447 0.000000288 0.000001191 6 7 -0.000003346 0.000002734 0.000002471 7 7 -0.000003651 0.000002615 0.000002218 8 7 0.000000799 -0.000001282 -0.000001278 9 7 0.000001332 0.000001786 0.000000460 10 6 -0.000003884 0.000003089 0.000002832 11 6 -0.000003872 0.000002915 0.000002688 12 6 -0.000001854 -0.000000556 0.000000116 13 6 -0.000000200 0.000000110 -0.000000069 14 6 0.000000838 -0.000001417 -0.000000936 15 6 0.000002950 -0.000001237 -0.000001367 16 6 0.000000886 -0.000002105 -0.000001249 17 6 0.000000025 -0.000003478 -0.000001756 18 6 0.000000359 -0.000002567 -0.000001317 19 6 0.000000836 0.000000982 -0.000000113 20 6 0.000000544 -0.000001477 -0.000000848 21 6 -0.000000136 -0.000002300 -0.000000959 22 6 0.000000177 -0.000001440 -0.000000754 23 6 0.000001055 0.000000153 -0.000000144 24 6 0.000001676 0.000000941 0.000000142 25 6 0.000001624 0.000000088 -0.000000379 26 6 0.000000186 0.000000531 0.000000127 27 6 0.000000952 0.000002253 0.000000775 28 6 0.000001296 0.000002742 0.000001039 29 6 0.000000599 0.000001901 0.000000728 30 6 -0.000000269 0.000000299 0.000000114 31 6 -0.000000439 -0.000000561 0.000000022 32 1 -0.000004113 0.000004204 0.000003273 33 1 -0.000003561 0.000001409 0.000001646 34 1 0.000000749 0.000000965 0.000000026 35 1 0.000000342 -0.000002595 -0.000001325 36 1 -0.000000214 -0.000004792 -0.000002252 37 1 -0.000000878 -0.000003431 -0.000001416 38 1 -0.000000556 -0.000001994 -0.000000869 39 1 0.000002347 0.000002237 0.000000345 40 1 0.000002056 0.000000762 -0.000000263 41 1 0.000001472 0.000003071 0.000000986 42 1 0.000000711 0.000002365 0.000000908 43 1 -0.000000776 -0.000000550 -0.000000067 44 1 -0.000002715 -0.000001267 0.000000128 45 1 -0.000002227 -0.000000947 0.000000164 46 1 0.000003448 -0.000000211 -0.000001169 47 1 0.000003552 -0.000002305 -0.000002196 48 1 0.000003138 -0.000000773 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004890 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000855 RMS 0.000000192 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 1.23D-11 DEPred=-3.53D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05363 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-8.53115163D-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: 0.29840 0.70160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 -0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 -0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90733 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 -0.00000 1.85599 A18 1.92959 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93630 0.00000 -0.00000 0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89767 0.00000 -0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 -0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 -0.00000 0.00000 2.11193 A44 2.24474 0.00000 -0.00000 0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 -0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 -0.00000 0.00000 -0.00000 2.10571 A52 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 0.00000 2.08770 A55 2.10470 -0.00000 -0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 0.00000 2.09359 A59 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 -0.00000 0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 -0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 -0.00000 0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 -0.00000 0.00000 2.10503 A67 2.13000 -0.00000 -0.00000 0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 -0.00000 0.00000 0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 -0.00000 0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 -0.00000 0.00000 2.07039 A73 2.07324 -0.00000 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D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.753185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929919 6.648874 2 9 0 -2.037568 10.789939 2.893227 3 9 0 2.327136 9.578274 -0.075644 4 8 0 1.106919 8.410595 4.411570 5 7 0 1.141262 11.148669 5.065994 6 7 0 2.166205 10.869311 5.895504 7 7 0 2.746630 12.497972 4.439401 8 7 0 -0.478321 7.356339 6.487916 9 7 0 3.707275 4.247054 12.059645 10 6 0 3.101871 11.703097 5.483600 11 6 0 1.508016 12.114908 4.202003 12 6 0 -0.087010 10.386183 5.128831 13 6 0 -0.047949 9.169276 4.169091 14 6 0 -1.327993 8.296895 4.356261 15 6 0 -1.292881 7.067521 3.438566 16 6 0 -1.457412 7.850998 5.789335 17 6 0 -2.195855 7.247644 8.025642 18 6 0 -0.874419 7.014065 7.765969 19 6 0 2.936634 4.718704 11.336195 20 6 0 0.109127 6.433435 8.698339 21 6 0 -0.140613 6.390730 10.075610 22 6 0 0.781069 5.827108 10.943560 23 6 0 1.976457 5.303325 10.438316 24 6 0 2.241967 5.350223 9.066008 25 6 0 1.311255 5.912896 8.205221 26 6 0 0.046133 9.669475 2.732559 27 6 0 1.161511 9.374755 1.949901 28 6 0 1.245196 9.874593 0.659132 29 6 0 0.256639 10.669359 0.100959 30 6 0 -0.860704 10.970366 0.873276 31 6 0 -0.943754 10.468659 2.161024 32 1 0 4.072723 11.744254 5.955814 33 1 0 0.845890 12.498908 3.437780 34 1 0 1.017190 8.018942 5.297467 35 1 0 -2.197837 8.911696 4.109466 36 1 0 -2.752766 7.038202 8.926560 37 1 0 -1.053534 6.817894 10.477052 38 1 0 0.587997 5.797006 12.009901 39 1 0 3.171681 4.944665 8.683181 40 1 0 1.506370 5.947835 7.139670 41 1 0 1.959980 8.766584 2.354909 42 1 0 0.366804 11.039888 -0.911000 43 1 0 -1.666936 11.587390 0.494313 44 1 0 -0.928737 11.038038 4.887285 45 1 0 -0.183388 10.043588 6.160901 46 1 0 -0.398669 6.477198 3.647650 47 1 0 -2.175089 6.444809 3.602902 48 1 0 -1.273744 7.373825 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225452 4.794528 0.000000 5 N 5.451608 3.867114 5.505351 2.815404 0.000000 6 N 5.960523 5.166399 6.111243 3.060952 1.347826 7 N 7.639474 5.310045 5.393167 4.404098 2.188708 8 N 2.556190 5.209861 7.475822 2.817029 4.361958 9 N 9.345987 12.642618 13.326363 9.087903 10.155189 10 C 7.238163 5.827326 6.001690 3.996204 2.079849 11 C 6.595553 4.004947 5.040212 3.731853 1.347073 12 C 4.076951 2.994265 5.793737 2.417205 1.447061 13 C 4.023604 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720598 3.835147 5.635431 2.917127 5.022883 16 C 1.736436 4.166701 7.190568 2.964317 4.260395 17 C 1.717912 6.238156 9.566615 5.032125 5.925695 18 C 2.540383 6.273258 8.849635 4.138598 5.333647 19 C 8.191569 11.527632 12.418414 8.057813 9.158779 20 C 3.985553 7.568802 9.580833 4.825053 6.040916 21 C 4.699343 8.633546 10.922372 6.141461 7.026909 22 C 6.073927 9.868245 11.742420 7.031889 7.936909 23 C 6.757824 10.155969 11.355243 6.836146 7.982947 24 C 6.292910 9.274058 10.072412 5.684892 7.129771 25 C 4.976891 7.950940 9.112615 4.546651 6.107124 26 C 5.236909 2.371300 3.619019 2.351410 2.971909 27 C 6.417845 3.623081 2.345834 2.644315 3.585697 28 C 7.574769 4.074994 1.341005 4.030286 4.588519 29 C 7.794422 3.615893 2.347044 4.940279 5.065952 30 C 6.857566 2.344731 3.605647 4.789937 4.649575 31 C 5.537859 1.354906 4.061305 3.675030 3.639857 32 H 8.034094 6.901146 6.642065 4.721648 3.120891 33 H 6.760398 3.395798 4.802951 4.210785 2.135760 34 H 4.205362 4.773924 5.746112 0.972757 3.140728 35 H 2.828369 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140599 10.644109 6.096373 6.852983 37 H 4.420621 8.617417 11.419634 6.632822 7.269958 38 H 6.775506 10.720855 12.782136 8.052004 8.784318 39 H 7.120268 9.737919 9.944878 5.875590 7.462996 40 H 4.914757 7.351038 8.118776 3.696928 5.610893 41 H 6.586723 4.512665 2.588674 2.254839 3.700624 42 H 8.827155 4.507285 2.583996 5.982533 6.027942 43 H 7.275878 2.555011 4.507107 5.755971 5.383189 44 H 4.111738 2.295066 6.112470 3.357627 2.080643 45 H 3.526782 3.830499 6.738973 2.718771 2.043214 46 H 4.207053 4.674920 5.559641 2.566787 5.119154 47 H 3.479378 4.404850 6.604569 3.910222 5.938444 48 H 4.615487 3.536421 4.889421 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436828 6.405709 0.000000 9 N 9.177463 11.272471 7.630926 0.000000 10 C 1.319218 1.359549 5.720204 9.960093 0.000000 11 C 2.202878 1.318052 5.640470 11.335008 2.086254 12 C 2.428617 3.600622 3.343679 10.006083 3.468298 13 C 3.282240 4.354648 2.974711 10.029497 4.250829 14 C 4.603913 5.853077 2.480029 10.054713 5.700597 15 C 5.696967 6.841719 3.169458 10.357587 6.707054 16 C 4.717212 6.410200 1.300509 8.887024 5.976555 17 C 6.056528 8.053274 2.307886 7.753946 7.374208 18 C 5.254233 7.365548 1.381110 6.861773 6.557981 19 C 8.247706 10.398023 6.490365 1.157463 9.113831 20 C 5.635996 7.865976 2.466337 5.387514 6.860059 21 C 6.546174 8.797809 3.730683 4.830941 7.734437 22 C 7.268100 9.521971 4.876204 3.507835 8.350121 23 C 7.187026 9.399101 5.083942 2.596179 8.171466 24 C 6.365388 8.529390 4.251002 3.510836 7.343847 25 C 5.534598 7.720423 2.869711 4.834514 6.643790 26 C 3.992309 4.266894 4.441662 11.393031 4.587088 27 C 4.337152 4.297057 5.230357 11.618139 4.655449 28 C 5.409003 4.840130 6.579274 12.950009 5.483262 29 C 6.104356 5.325970 7.232530 14.005823 6.175498 30 C 5.864739 5.297517 6.688168 13.827661 6.123233 31 C 4.876341 4.788324 5.350249 12.582652 5.378701 32 H 2.098565 2.150842 6.344205 9.674623 1.080385 33 H 3.230979 2.148501 6.123960 12.272619 3.147721 34 H 3.130892 4.877392 2.023058 8.196996 4.237162 35 H 5.105590 6.117024 3.321581 10.946899 6.145492 36 H 6.932602 8.954722 3.349821 7.703173 8.239660 37 H 6.911677 9.119088 4.066202 5.637298 8.128171 38 H 8.099683 10.338042 5.836169 3.483493 9.153911 39 H 6.624466 8.674259 4.894677 3.489131 7.477873 40 H 5.119009 7.192635 2.519457 5.651795 6.197680 41 H 4.123082 4.345938 5.001585 10.847170 4.440240 42 H 7.042403 6.034598 8.308233 15.017955 6.986512 43 H 6.661942 5.989361 7.432219 14.714604 6.902745 44 H 3.259393 3.979991 4.039778 10.911133 4.128402 45 H 2.504564 4.191965 2.723092 9.139597 3.742410 46 H 5.560763 6.838822 2.974281 9.622577 6.552443 47 H 6.609014 7.846262 3.468893 10.533225 7.683288 48 H 6.028156 6.827841 4.174218 11.317463 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956591 2.519847 1.506411 2.483349 17 C 7.213122 4.763315 4.814473 3.913881 4.678576 18 C 6.663066 4.352665 4.273818 3.671170 4.347918 19 C 10.375041 8.932755 8.948894 8.928044 9.261657 20 C 7.379232 5.329548 5.293731 4.938769 5.480229 21 C 8.365611 6.359021 6.528083 6.144452 6.770238 22 C 9.247349 7.439744 7.599393 7.344419 7.884467 23 C 9.247091 7.634395 7.638519 7.541369 7.924486 24 C 8.364101 6.803410 6.618812 6.603726 6.863845 25 C 7.384403 5.606212 5.361137 5.240570 5.552989 26 C 3.205699 2.504700 1.524033 2.531523 3.010245 27 C 3.563771 3.561936 2.535709 3.626290 3.682865 28 C 4.200002 4.691984 3.806509 4.772756 4.695396 29 C 4.524833 5.047552 4.346576 5.123206 5.149162 30 C 4.242786 4.364587 3.842772 4.415540 4.690383 31 C 3.589833 3.090095 2.554055 3.111795 3.649897 32 H 3.129051 4.453273 5.177145 6.603831 7.549707 33 H 1.081621 2.862440 3.524233 4.819366 5.837321 34 H 4.268242 2.617543 1.931585 2.542245 3.114024 35 H 4.899232 2.769261 2.166084 1.093398 2.161027 36 H 8.139327 5.721711 5.872906 4.949941 5.678926 37 H 8.602100 6.501563 6.806656 6.302924 7.046977 38 H 10.085910 8.298513 8.558910 8.276392 8.866775 39 H 8.617489 7.270666 6.970678 7.085671 7.207275 40 H 6.831009 5.126526 4.649508 4.615091 4.773644 41 H 3.850623 3.808926 2.735909 3.877730 3.826518 42 H 5.347975 6.092031 5.429414 6.175790 6.119884 43 H 4.909741 5.041609 4.687472 5.084967 5.407195 44 H 2.750823 1.091679 2.187204 2.820507 4.242216 45 H 3.314890 1.091709 2.179466 2.760033 4.183188 46 H 5.977167 4.191801 2.764451 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787797 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338651 6.787228 27 C 4.890996 7.260243 6.598827 10.626965 7.436416 28 C 6.141499 8.544423 7.948744 11.976804 8.818224 29 C 6.575618 8.973486 8.566963 12.993198 9.585393 30 C 5.852705 8.172982 7.947436 12.766195 9.097029 31 C 4.503402 6.807087 6.584409 11.502311 7.754230 32 H 6.765172 7.987413 7.079942 8.921746 7.171913 33 H 5.695444 7.607658 7.195568 11.282187 8.062647 34 H 2.528595 4.285032 3.268251 7.144373 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354898 9.899631 7.007735 42 H 7.641418 10.040513 9.645604 14.019814 10.659513 43 H 6.483963 8.708275 8.626724 13.635179 9.850061 44 H 3.354164 5.081531 4.947943 9.821585 6.066603 45 H 2.562938 3.917216 3.497396 8.054352 4.422370 46 H 2.755917 4.794818 4.180326 8.563310 5.076341 47 H 2.696834 4.495064 4.398513 9.429368 5.584017 48 H 3.437351 5.711756 5.402549 10.237547 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064663 7.974347 6.757400 27 C 8.753690 9.675558 9.449543 8.246406 7.150938 28 C 10.135474 11.061962 10.819597 9.598909 8.523079 29 C 10.860854 11.886312 11.773404 10.611637 9.455962 30 C 10.304104 11.426247 11.474094 10.408335 9.168033 31 C 8.939531 10.082259 10.184394 9.166570 7.897617 32 H 7.961479 8.409829 8.122360 7.342248 6.833028 33 H 9.074350 10.042602 10.102579 9.204873 8.143747 34 H 5.179019 6.061208 5.892631 4.777451 3.602351 35 H 6.795757 8.068048 8.396393 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153976 8.794084 7.535907 6.541448 42 H 11.940593 12.956669 12.818195 11.637406 10.501596 43 H 11.006189 12.180325 12.314503 11.298483 10.026345 44 H 7.009803 8.170415 8.493588 7.737333 6.503333 45 H 5.354451 6.448465 6.740275 6.029068 4.845184 46 H 6.433720 7.419212 7.289195 6.132018 4.900381 47 H 6.785128 7.937611 8.078441 7.110135 5.798178 48 H 7.830430 8.931638 8.923149 7.811613 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489719 6.288512 7.070871 7.125292 33 H 3.023680 3.474728 3.842832 3.850823 3.438834 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061893 36 H 7.288559 8.333956 9.611409 10.006651 9.159542 37 H 8.325741 9.173672 10.536561 11.145117 10.464833 38 H 10.067707 10.692652 12.078849 12.871384 12.364741 39 H 8.216008 8.306836 9.612538 10.720266 10.656632 40 H 5.950255 6.228677 7.581888 8.567268 8.372369 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944690 4.015156 45 H 3.456324 4.470863 5.686728 6.108037 5.410791 46 H 3.350504 3.703018 4.814127 5.530159 5.300866 47 H 4.011209 4.738131 5.668117 6.001977 5.446020 48 H 2.670071 3.182463 3.949123 4.294572 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992464 4.162024 0.000000 34 H 4.436631 4.862886 4.853646 0.000000 35 H 2.791646 7.124065 4.752213 3.541858 0.000000 36 H 7.798272 8.806791 8.537936 5.323978 5.198300 37 H 9.082756 8.425505 9.243002 5.706007 6.799969 38 H 11.007769 9.174151 10.884083 7.083641 8.937508 39 H 9.486297 7.381383 9.486312 5.055300 8.092461 40 H 7.157365 6.448733 7.553594 2.814692 5.629189 41 H 3.371398 5.128033 4.042777 3.179068 4.515194 42 H 3.388392 7.834737 4.611957 6.934997 6.025916 43 H 2.133653 7.924410 3.976073 6.558098 4.528855 44 H 2.785124 5.162858 2.717446 3.615222 2.595563 45 H 4.093636 4.587898 3.808333 2.507209 3.089914 46 H 4.294058 7.284425 6.152557 2.665244 3.062199 47 H 4.448209 8.523817 6.767990 3.942092 2.518463 48 H 3.120805 7.771666 5.644174 3.757209 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879633 10.194097 7.491482 5.571809 42 H 11.069002 12.228259 13.945839 11.707578 9.593795 43 H 9.642454 11.080588 13.085184 11.601532 9.275518 44 H 5.970051 7.005047 8.972211 8.267493 6.075620 45 H 4.825238 5.458151 7.269064 6.604346 4.537451 46 H 5.807185 6.869182 8.447688 6.360238 4.012930 47 H 5.387686 6.975028 8.873101 7.526460 5.129215 48 H 6.709981 8.108905 9.924245 8.078609 5.685044 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550862 7.162899 6.057595 1.779488 0.000000 46 H 3.532095 6.495027 6.137271 4.755936 4.368285 47 H 4.903766 6.924686 6.030562 4.929582 4.843701 48 H 3.521079 5.198989 4.637155 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242862169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000037 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3035 2946. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2346 1316. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 -0.000004354 -0.000002131 2 9 -0.000001191 -0.000001892 -0.000000566 3 9 0.000001962 0.000004351 0.000001521 4 8 0.000000742 0.000001296 0.000000438 5 7 -0.000002919 0.000001179 0.000001288 6 7 -0.000002937 0.000001909 0.000001978 7 7 -0.000004292 0.000003162 0.000002793 8 7 0.000000803 -0.000001321 -0.000000876 9 7 0.000001231 0.000001572 0.000000412 10 6 -0.000003753 0.000003357 0.000002767 11 6 -0.000003500 0.000001936 0.000001997 12 6 -0.000002034 -0.000000451 0.000000375 13 6 -0.000000047 -0.000000013 0.000000006 14 6 0.000000956 -0.000001575 -0.000001036 15 6 0.000002884 -0.000001188 -0.000001461 16 6 0.000000566 -0.000002231 -0.000001292 17 6 0.000000030 -0.000003904 -0.000001911 18 6 0.000000443 -0.000002313 -0.000001215 19 6 0.000001090 0.000001043 0.000000107 20 6 0.000000620 -0.000001410 -0.000000878 21 6 -0.000000129 -0.000002219 -0.000001059 22 6 0.000000049 -0.000001466 -0.000000737 23 6 0.000000959 0.000000134 -0.000000184 24 6 0.000001663 0.000000977 -0.000000009 25 6 0.000001520 0.000000177 -0.000000364 26 6 0.000000195 0.000000676 0.000000197 27 6 0.000001043 0.000002250 0.000000797 28 6 0.000001153 0.000002830 0.000001016 29 6 0.000000557 0.000001827 0.000000707 30 6 -0.000000254 0.000000212 0.000000229 31 6 -0.000000395 -0.000000323 -0.000000073 32 1 -0.000004102 0.000004247 0.000003333 33 1 -0.000003506 0.000001315 0.000001785 34 1 0.000000682 0.000000883 0.000000217 35 1 0.000000335 -0.000002519 -0.000001325 36 1 -0.000000244 -0.000004917 -0.000002317 37 1 -0.000000890 -0.000003453 -0.000001419 38 1 -0.000000565 -0.000002068 -0.000000840 39 1 0.000002377 0.000002206 0.000000355 40 1 0.000002088 0.000000791 -0.000000253 41 1 0.000001510 0.000003063 0.000001026 42 1 0.000000698 0.000002320 0.000000924 43 1 -0.000000764 -0.000000602 -0.000000060 44 1 -0.000002658 -0.000001292 0.000000164 45 1 -0.000002206 -0.000000866 0.000000280 46 1 0.000003489 -0.000000215 -0.000001161 47 1 0.000003548 -0.000002313 -0.000002199 48 1 0.000003145 -0.000000810 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000040 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -6.82D-11 DEPred=-9.75D-11 R= 6.99D-01 Trust test= 6.99D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.84910541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824682D-03 Quartic linear search produced a step of -0.05828. Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 -0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 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 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.093293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964117 7.929924 6.648876 2 9 0 -2.037570 10.789936 2.893222 3 9 0 2.327134 9.578270 -0.075649 4 8 0 1.106923 8.410602 4.411572 5 7 0 1.141261 11.148676 5.065994 6 7 0 2.166204 10.869316 5.895502 7 7 0 2.746627 12.497982 4.439404 8 7 0 -0.478316 7.356344 6.487919 9 7 0 3.707264 4.247028 12.059644 10 6 0 3.101870 11.703104 5.483600 11 6 0 1.508013 12.114918 4.202006 12 6 0 -0.087011 10.386189 5.128828 13 6 0 -0.047947 9.169280 4.169091 14 6 0 -1.327989 8.296897 4.356263 15 6 0 -1.292875 7.067521 3.438570 16 6 0 -1.457407 7.851002 5.789337 17 6 0 -2.195851 7.247651 8.025645 18 6 0 -0.874415 7.014069 7.765972 19 6 0 2.936627 4.718686 11.336195 20 6 0 0.109130 6.433437 8.698341 21 6 0 -0.140612 6.390729 10.075612 22 6 0 0.781067 5.827102 10.943561 23 6 0 1.976454 5.303315 10.438317 24 6 0 2.241965 5.350217 9.066010 25 6 0 1.311257 5.912896 8.205223 26 6 0 0.046134 9.669476 2.732556 27 6 0 1.161511 9.374756 1.949899 28 6 0 1.245194 9.874589 0.659128 29 6 0 0.256635 10.669350 0.100953 30 6 0 -0.860708 10.970358 0.873270 31 6 0 -0.943756 10.468656 2.161020 32 1 0 4.072721 11.744260 5.955814 33 1 0 0.845887 12.498921 3.437784 34 1 0 1.017194 8.018951 5.297470 35 1 0 -2.197834 8.911696 4.109467 36 1 0 -2.752762 7.038209 8.926563 37 1 0 -1.053532 6.817895 10.477053 38 1 0 0.587994 5.796997 12.009902 39 1 0 3.171678 4.944656 8.683182 40 1 0 1.506373 5.947836 7.139673 41 1 0 1.959983 8.766589 2.354908 42 1 0 0.366797 11.039874 -0.911008 43 1 0 -1.666943 11.587378 0.494305 44 1 0 -0.928738 11.038043 4.887279 45 1 0 -0.183391 10.043595 6.160899 46 1 0 -0.398661 6.477201 3.647654 47 1 0 -2.175081 6.444808 3.602908 48 1 0 -1.273739 7.373823 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810727 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225453 4.794529 0.000000 5 N 5.451606 3.867117 5.505357 2.815403 0.000000 6 N 5.960519 5.166401 6.111247 3.060948 1.347826 7 N 7.639470 5.310051 5.393180 4.404098 2.188708 8 N 2.556190 5.209863 7.475823 2.817030 4.361959 9 N 9.345986 12.642629 13.326374 9.087912 10.155209 10 C 7.238159 5.827330 6.001698 3.996201 2.079849 11 C 6.595551 4.004953 5.040225 3.731855 1.347073 12 C 4.076950 2.994266 5.793739 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438192 3.838432 15 C 3.720599 3.835146 5.635429 2.917127 5.022883 16 C 1.736436 4.166702 7.190568 2.964317 4.260394 17 C 1.717912 6.238157 9.566615 5.032126 5.925694 18 C 2.540383 6.273260 8.849636 4.138599 5.333648 19 C 8.191568 11.527641 12.418423 8.057821 9.158796 20 C 3.985552 7.568805 9.580836 4.825056 6.040921 21 C 4.699342 8.633551 10.922375 6.141464 7.026915 22 C 6.073926 9.868252 11.742426 7.031894 7.936919 23 C 6.757824 10.155977 11.355250 6.836152 7.982960 24 C 6.292910 9.274065 10.072418 5.684899 7.129783 25 C 4.976891 7.950945 9.112618 4.546656 6.107132 26 C 5.236909 2.371300 3.619019 2.351410 2.971913 27 C 6.417845 3.623081 2.345834 2.644315 3.585701 28 C 7.574768 4.074994 1.341005 4.030287 4.588526 29 C 7.794421 3.615893 2.347043 4.940280 5.065960 30 C 6.857565 2.344731 3.605647 4.789938 4.649582 31 C 5.537858 1.354906 4.061304 3.675031 3.639862 32 H 8.034089 6.901149 6.642073 4.721644 3.120891 33 H 6.760397 3.395806 4.802968 4.210790 2.135760 34 H 4.205361 4.773924 5.746113 0.972757 3.140725 35 H 2.828368 2.243372 6.199585 3.356156 4.131414 36 H 2.455134 7.140599 10.644109 6.096374 6.852981 37 H 4.420620 8.617421 11.419636 6.632824 7.269962 38 H 6.775505 10.720862 12.782143 8.052009 8.784329 39 H 7.120267 9.737926 9.944885 5.875598 7.463009 40 H 4.914757 7.351041 8.118778 3.696933 5.610899 41 H 6.586723 4.512665 2.588674 2.254840 3.700626 42 H 8.827153 4.507285 2.583996 5.982534 6.027950 43 H 7.275876 2.555011 4.507107 5.755972 5.383196 44 H 4.111738 2.295066 6.112470 3.357627 2.080643 45 H 3.526777 3.830498 6.738975 2.718772 2.043214 46 H 4.207054 4.674920 5.559638 2.566786 5.119153 47 H 3.479378 4.404850 6.604567 3.910221 5.938444 48 H 4.615487 3.536421 4.889418 3.290638 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436825 6.405709 0.000000 9 N 9.177484 11.272494 7.630927 0.000000 10 C 1.319218 1.359549 5.720202 9.960117 0.000000 11 C 2.202878 1.318052 5.640472 11.335029 2.086254 12 C 2.428617 3.600622 3.343682 10.006100 3.468298 13 C 3.282238 4.354649 2.974713 10.029507 4.250829 14 C 4.603909 5.853078 2.480029 10.054715 5.700595 15 C 5.696963 6.841721 3.169456 10.357582 6.707053 16 C 4.717208 6.410198 1.300509 8.887025 5.976552 17 C 6.056524 8.053272 2.307886 7.753944 7.374205 18 C 5.254231 7.365548 1.381110 6.861773 6.557980 19 C 8.247723 10.398042 6.490367 1.157463 9.113850 20 C 5.635999 7.865980 2.466337 5.387514 6.860061 21 C 6.546179 8.797813 3.730683 4.830941 7.734441 22 C 7.268110 9.521981 4.876205 3.507835 8.350131 23 C 7.187039 9.399114 5.083942 2.596179 8.171479 24 C 6.365399 8.529402 4.251003 3.510836 7.343859 25 C 5.534604 7.720430 2.869712 4.834514 6.643797 26 C 3.992310 4.266900 4.441664 11.393041 4.587091 27 C 4.337154 4.297065 5.230358 11.618149 4.655452 28 C 5.409007 4.840142 6.579275 12.950020 5.483270 29 C 6.104363 5.325985 7.232531 14.005833 6.175508 30 C 5.864745 5.297529 6.688169 13.827672 6.123242 31 C 4.876345 4.788332 5.350250 12.582663 5.378707 32 H 2.098565 2.150842 6.344201 9.674647 1.080385 33 H 3.230979 2.148501 6.123964 12.272639 3.147721 34 H 3.130886 4.877390 2.023059 8.197005 4.237157 35 H 5.105588 6.117025 3.321581 10.946901 6.145491 36 H 6.932600 8.954719 3.349821 7.703170 8.239657 37 H 6.911680 9.119090 4.066202 5.637298 8.128173 38 H 8.099695 10.338053 5.836170 3.483493 9.153922 39 H 6.624480 8.674275 4.894678 3.489131 7.477888 40 H 5.119014 7.192641 2.519458 5.651795 6.197684 41 H 4.123081 4.345944 5.001587 10.847180 4.440241 42 H 7.042410 6.034615 8.308233 15.017966 6.986524 43 H 6.661948 5.989374 7.432220 14.714615 6.902755 44 H 3.259394 3.979990 4.039782 10.911151 4.128402 45 H 2.504566 4.191964 2.723094 9.139616 3.742411 46 H 5.560758 6.838823 2.974279 9.622571 6.552440 47 H 6.609010 7.846263 3.468890 10.533214 7.683286 48 H 6.028153 6.827845 4.174217 11.317459 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822716 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956591 2.519848 1.506411 2.483348 17 C 7.213121 4.763315 4.814474 3.913881 4.678575 18 C 6.663068 4.352668 4.273820 3.671170 4.347916 19 C 10.375058 8.932770 8.948903 8.928046 9.261652 20 C 7.379236 5.329554 5.293734 4.938769 5.480226 21 C 8.365617 6.359028 6.528087 6.144452 6.770235 22 C 9.247359 7.439755 7.599399 7.344420 7.884463 23 C 9.247105 7.634407 7.638526 7.541370 7.924481 24 C 8.364114 6.803421 6.618818 6.603727 6.863841 25 C 7.384412 5.606221 5.361142 5.240570 5.552985 26 C 3.205707 2.504700 1.524034 2.531523 3.010244 27 C 3.563781 3.561937 2.535709 3.626290 3.682864 28 C 4.200016 4.691986 3.806510 4.772755 4.695394 29 C 4.524848 5.047554 4.346576 5.123205 5.149159 30 C 4.242799 4.364589 3.842772 4.415539 4.690380 31 C 3.589842 3.090097 2.554055 3.111794 3.649895 32 H 3.129051 4.453273 5.177143 6.603828 7.549704 33 H 1.081621 2.862440 3.524238 4.819372 5.837328 34 H 4.268242 2.617542 1.931585 2.542245 3.114025 35 H 4.899234 2.769260 2.166084 1.093398 2.161027 36 H 8.139325 5.721712 5.872906 4.949941 5.678926 37 H 8.602104 6.501569 6.806659 6.302924 7.046975 38 H 10.085921 8.298524 8.558916 8.276393 8.866772 39 H 8.617504 7.270679 6.970685 7.085672 7.207271 40 H 6.831017 5.126533 4.649513 4.615091 4.773641 41 H 3.850630 3.808927 2.735909 3.877729 3.826518 42 H 5.347991 6.092034 5.429415 6.175789 6.119880 43 H 4.909754 5.041611 4.687472 5.084965 5.407192 44 H 2.750821 1.091679 2.187204 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760031 4.183186 46 H 5.977170 4.191800 2.764450 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764882 10.338659 6.787231 27 C 4.890996 7.260244 6.598829 10.626974 7.436419 28 C 6.141499 8.544423 7.948745 11.976813 8.818227 29 C 6.575617 8.973486 8.566964 12.993207 9.585396 30 C 5.852704 8.172981 7.947437 12.766204 9.097032 31 C 4.503402 6.807088 6.584410 11.502320 7.754233 32 H 6.765168 7.987409 7.079939 8.921766 7.171915 33 H 5.695447 7.607658 7.195571 11.282204 8.062652 34 H 2.528595 4.285032 3.268253 7.144381 3.860617 35 H 2.120205 4.255056 4.326945 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599671 2.933984 37 H 4.817169 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072326 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354899 9.899640 7.007738 42 H 7.641417 10.040513 9.645605 14.019823 10.659515 43 H 6.483962 8.708275 8.626725 13.635188 9.850063 44 H 3.354166 5.081534 4.947948 9.821601 6.066611 45 H 2.562935 3.917215 3.497399 8.054369 4.422378 46 H 2.755917 4.794818 4.180324 8.563304 5.076338 47 H 2.696833 4.495063 4.398510 9.429358 5.584012 48 H 3.437351 5.711755 5.402547 10.237543 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095304 9.064671 7.974353 6.757405 27 C 8.753693 9.675564 9.449550 8.246413 7.150942 28 C 10.135478 11.061968 10.819604 9.598915 8.523083 29 C 10.860858 11.886318 11.773412 10.611643 9.455966 30 C 10.304108 11.426254 11.474101 10.408341 9.168037 31 C 8.939535 10.082265 10.184401 9.166576 7.897622 32 H 7.961483 8.409838 8.122373 7.342260 6.833033 33 H 9.074356 10.042612 10.102593 9.204886 8.143756 34 H 5.179022 6.061213 5.892637 4.777458 3.602357 35 H 6.795758 8.068049 8.396395 7.547402 6.171041 36 H 2.926239 4.245351 5.259348 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346645 9.153982 8.794091 7.535914 6.541452 42 H 11.940596 12.956675 12.818202 11.637412 10.501600 43 H 11.006193 12.180331 12.314510 11.298489 10.026349 44 H 7.009812 8.170428 8.493602 7.737345 6.503343 45 H 5.354459 6.448476 6.740289 6.029081 4.845194 46 H 6.433716 7.419207 7.289190 6.132013 4.900377 47 H 6.785122 7.937604 8.078432 7.110127 5.798171 48 H 7.830428 8.931635 8.923145 7.811609 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489722 6.288518 7.070880 7.125300 33 H 3.023691 3.474741 3.842850 3.850843 3.438852 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288560 8.333956 9.611409 10.006650 9.159541 37 H 8.325744 9.173675 10.536564 11.145121 10.464836 38 H 10.067713 10.692658 12.078855 12.871391 12.364748 39 H 8.216015 8.306844 9.612545 10.720273 10.656639 40 H 5.950259 6.228680 7.581891 8.567270 8.372371 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894576 4.944690 4.015157 45 H 3.456324 4.470864 5.686730 6.108039 5.410792 46 H 3.350503 3.703017 4.814125 5.530156 5.300864 47 H 4.011209 4.738130 5.668114 6.001974 5.446017 48 H 2.670071 3.182462 3.949121 4.294568 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992478 4.162024 0.000000 34 H 4.436631 4.862879 4.853648 0.000000 35 H 2.791645 7.124064 4.752218 3.541858 0.000000 36 H 7.798272 8.806787 8.537935 5.323978 5.198300 37 H 9.082760 8.425507 9.243006 5.706008 6.799970 38 H 11.007776 9.174162 10.884094 7.083646 8.937509 39 H 9.486304 7.381398 9.486328 5.055308 8.092462 40 H 7.157369 6.448737 7.553604 2.814698 5.629189 41 H 3.371398 5.128032 4.042788 3.179069 4.515194 42 H 3.388392 7.834748 4.611978 6.934998 6.025914 43 H 2.133653 7.924420 3.976090 6.558098 4.528853 44 H 2.785124 5.162858 2.717442 3.615221 2.595563 45 H 4.093637 4.587899 3.808332 2.507209 3.089911 46 H 4.294057 7.284420 6.152565 2.665245 3.062199 47 H 4.448208 8.523813 6.767998 3.942092 2.518464 48 H 3.120804 7.771664 5.644184 3.757210 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288178 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879635 10.194103 7.491490 5.571813 42 H 11.069001 12.228262 13.945846 11.707584 9.593798 43 H 9.642454 11.080591 13.085191 11.601539 9.275520 44 H 5.970054 7.005055 8.972224 8.267506 6.075627 45 H 4.825237 5.458157 7.269076 6.604360 4.537460 46 H 5.807185 6.869179 8.447683 6.360232 4.012926 47 H 5.387684 6.975023 8.873094 7.526451 5.129209 48 H 6.709980 8.108903 9.924242 8.078606 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941259 4.488311 0.000000 45 H 4.550864 7.162901 6.057596 1.779488 0.000000 46 H 3.532094 6.495023 6.137268 4.755936 4.368284 47 H 4.903766 6.924682 6.030559 4.929583 4.843698 48 H 3.521079 5.198985 4.637151 4.447562 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2236530657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000010 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2967 891. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3177 1804. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 -0.000004280 -0.000002104 2 9 -0.000001169 -0.000001911 -0.000000560 3 9 0.000001992 0.000004358 0.000001521 4 8 0.000000748 0.000001268 0.000000316 5 7 -0.000003033 0.000001368 0.000001223 6 7 -0.000002980 0.000001909 0.000002063 7 7 -0.000004325 0.000003230 0.000002805 8 7 0.000000802 -0.000001356 -0.000000953 9 7 0.000001347 0.000001762 0.000000461 10 6 -0.000003706 0.000003318 0.000002679 11 6 -0.000003312 0.000001750 0.000001870 12 6 -0.000002162 -0.000000411 0.000000501 13 6 0.000000040 0.000000056 0.000000015 14 6 0.000000828 -0.000001570 -0.000001060 15 6 0.000002926 -0.000001206 -0.000001474 16 6 0.000000585 -0.000002267 -0.000001334 17 6 -0.000000049 -0.000004009 -0.000001982 18 6 0.000000462 -0.000002210 -0.000001152 19 6 0.000000838 0.000000994 -0.000000106 20 6 0.000000585 -0.000001470 -0.000000899 21 6 -0.000000158 -0.000002280 -0.000000946 22 6 0.000000193 -0.000001503 -0.000000743 23 6 0.000001026 0.000000141 -0.000000154 24 6 0.000001693 0.000000933 0.000000171 25 6 0.000001560 0.000000125 -0.000000374 26 6 0.000000246 0.000000659 0.000000326 27 6 0.000001002 0.000002210 0.000000769 28 6 0.000001145 0.000002790 0.000001034 29 6 0.000000547 0.000001882 0.000000758 30 6 -0.000000225 0.000000244 0.000000190 31 6 -0.000000412 -0.000000316 -0.000000019 32 1 -0.000004124 0.000004260 0.000003342 33 1 -0.000003523 0.000001255 0.000001786 34 1 0.000000712 0.000000836 0.000000220 35 1 0.000000311 -0.000002532 -0.000001325 36 1 -0.000000247 -0.000004914 -0.000002317 37 1 -0.000000884 -0.000003449 -0.000001416 38 1 -0.000000568 -0.000002017 -0.000000875 39 1 0.000002351 0.000002252 0.000000338 40 1 0.000002082 0.000000793 -0.000000280 41 1 0.000001511 0.000003014 0.000001024 42 1 0.000000711 0.000002352 0.000000936 43 1 -0.000000735 -0.000000570 -0.000000047 44 1 -0.000002626 -0.000001307 0.000000192 45 1 -0.000002207 -0.000000853 0.000000286 46 1 0.000003466 -0.000000221 -0.000001162 47 1 0.000003544 -0.000002305 -0.000002205 48 1 0.000003135 -0.000000800 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000086 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.32D-11 DEPred=-3.09D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.47100222D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 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2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00001 -0.00001 -0.02408 D106 3.10447 -0.00000 0.00000 -0.00001 -0.00001 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.437913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964136 7.929890 6.648861 2 9 0 -2.037566 10.789949 2.893239 3 9 0 2.327131 9.578288 -0.075644 4 8 0 1.106909 8.410575 4.411560 5 7 0 1.141272 11.148642 5.066003 6 7 0 2.166207 10.869278 5.895521 7 7 0 2.746656 12.497927 4.439413 8 7 0 -0.478330 7.356331 6.487908 9 7 0 3.707306 4.247138 12.059655 10 6 0 3.101884 11.703053 5.483618 11 6 0 1.508041 12.114872 4.202009 12 6 0 -0.087008 10.386167 5.128836 13 6 0 -0.047955 9.169264 4.169088 14 6 0 -1.328004 8.296889 4.356254 15 6 0 -1.292902 7.067522 3.438550 16 6 0 -1.457423 7.850984 5.789325 17 6 0 -2.195867 7.247618 8.025629 18 6 0 -0.874429 7.014051 7.765960 19 6 0 2.936656 4.718766 11.336200 20 6 0 0.109123 6.433434 8.698333 21 6 0 -0.140619 6.390731 10.075604 22 6 0 0.781071 5.827128 10.943557 23 6 0 1.976469 5.303362 10.438317 24 6 0 2.241978 5.350257 9.066010 25 6 0 1.311259 5.912911 8.205219 26 6 0 0.046128 9.669474 2.732559 27 6 0 1.161504 9.374754 1.949899 28 6 0 1.245193 9.874606 0.659135 29 6 0 0.256642 10.669386 0.100971 30 6 0 -0.860700 10.970391 0.873291 31 6 0 -0.943754 10.468670 2.161033 32 1 0 4.072733 11.744204 5.955838 33 1 0 0.845924 12.498874 3.437779 34 1 0 1.017182 8.018922 5.297457 35 1 0 -2.197846 8.911698 4.109466 36 1 0 -2.752779 7.038172 8.926546 37 1 0 -1.053546 6.817883 10.477043 38 1 0 0.588000 5.797029 12.009898 39 1 0 3.171699 4.944712 8.683184 40 1 0 1.506375 5.947848 7.139668 41 1 0 1.959969 8.766574 2.354900 42 1 0 0.366810 11.039925 -0.910984 43 1 0 -1.666927 11.587425 0.494335 44 1 0 -0.928729 11.038030 4.887293 45 1 0 -0.183388 10.043567 6.160904 46 1 0 -0.398693 6.477192 3.647628 47 1 0 -2.175113 6.444815 3.602883 48 1 0 -1.273765 7.373834 2.390210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810734 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670115 4.225452 4.794527 0.000000 5 N 5.451621 3.867115 5.505343 2.815402 0.000000 6 N 5.960531 5.166401 6.111248 3.060959 1.347826 7 N 7.639487 5.310049 5.393147 4.404087 2.188708 8 N 2.556190 5.209856 7.475822 2.817026 4.361944 9 N 9.345988 12.642592 13.326347 9.087884 10.155120 10 C 7.238172 5.827329 6.001688 3.996203 2.079849 11 C 6.595568 4.004950 5.040187 3.731840 1.347073 12 C 4.076964 2.994263 5.793733 2.417205 1.447062 13 C 4.023609 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976447 5.885892 2.438193 3.838432 15 C 3.720591 3.835147 5.635437 2.917128 5.022882 16 C 1.736436 4.166701 7.190570 2.964318 4.260395 17 C 1.717912 6.238156 9.566617 5.032126 5.925696 18 C 2.540383 6.273253 8.849635 4.138596 5.333635 19 C 8.191570 11.527608 12.418400 8.057796 9.158717 20 C 3.985553 7.568792 9.580832 4.825048 6.040889 21 C 4.699343 8.633533 10.922369 6.141457 7.026882 22 C 6.073927 9.868228 11.742414 7.031881 7.936870 23 C 6.757825 10.155950 11.355234 6.836133 7.982895 24 C 6.292912 9.274042 10.072404 5.684878 7.129718 25 C 4.976892 7.950928 9.112610 4.546640 6.107082 26 C 5.236913 2.371300 3.619019 2.351409 2.971908 27 C 6.417848 3.623081 2.345834 2.644314 3.585693 28 C 7.574772 4.074994 1.341005 4.030285 4.588513 29 C 7.794427 3.615893 2.347044 4.940278 5.065944 30 C 6.857572 2.344731 3.605648 4.789936 4.649570 31 C 5.537864 1.354906 4.061305 3.675030 3.639854 32 H 8.034101 6.901150 6.642070 4.721651 3.120891 33 H 6.760415 3.395800 4.802910 4.210766 2.135759 34 H 4.205367 4.773923 5.746112 0.972757 3.140719 35 H 2.828369 2.243374 6.199589 3.356157 4.131415 36 H 2.455134 7.140599 10.644111 6.096375 6.852984 37 H 4.420620 8.617406 11.419633 6.632821 7.269942 38 H 6.775506 10.720836 12.782129 8.051996 8.784279 39 H 7.120269 9.737901 9.944868 5.875572 7.462934 40 H 4.914758 7.351029 8.118772 3.696914 5.610851 41 H 6.586725 4.512665 2.588674 2.254838 3.700621 42 H 8.827160 4.507285 2.583996 5.982533 6.027933 43 H 7.275885 2.555011 4.507107 5.755971 5.383183 44 H 4.111756 2.295063 6.112464 3.357627 2.080643 45 H 3.526795 3.830496 6.738970 2.718774 2.043215 46 H 4.207045 4.674920 5.559646 2.566788 5.119153 47 H 3.479366 4.404851 6.604576 3.910222 5.938444 48 H 4.615481 3.536421 4.889428 3.290638 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436812 6.405691 0.000000 9 N 9.177379 11.272376 7.630923 0.000000 10 C 1.319218 1.359549 5.720186 9.959994 0.000000 11 C 2.202878 1.318052 5.640454 11.334929 2.086254 12 C 2.428617 3.600623 3.343668 10.006036 3.468298 13 C 3.282245 4.354644 2.974706 10.029475 4.250831 14 C 4.603915 5.853075 2.480029 10.054711 5.700597 15 C 5.696972 6.841714 3.169467 10.357611 6.707055 16 C 4.717210 6.410197 1.300509 8.887022 5.976552 17 C 6.056523 8.053274 2.307886 7.753948 7.374204 18 C 5.254216 7.365532 1.381110 6.861772 6.557964 19 C 8.247629 10.397938 6.490363 1.157463 9.113742 20 C 5.635962 7.865943 2.466337 5.387513 6.860022 21 C 6.546138 8.797775 3.730683 4.830939 7.734399 22 C 7.268050 9.521920 4.876203 3.507833 8.350066 23 C 7.186962 9.399032 5.083940 2.596179 8.171392 24 C 6.365323 8.529319 4.251002 3.510836 7.343772 25 C 5.534548 7.720369 2.869711 4.834514 6.643733 26 C 3.992316 4.266889 4.441659 11.393010 4.587091 27 C 4.337161 4.297045 5.230355 11.618121 4.655451 28 C 5.409008 4.840114 6.579273 12.949990 5.483261 29 C 6.104359 5.325956 7.232529 14.005801 6.175496 30 C 5.864740 5.297510 6.688166 13.827638 6.123233 31 C 4.876345 4.788321 5.350245 12.582628 5.378704 32 H 2.098565 2.150842 6.344186 9.674509 1.080385 33 H 3.230979 2.148501 6.123944 12.272547 3.147721 34 H 3.130889 4.877377 2.023056 8.196978 4.237152 35 H 5.105592 6.117026 3.321579 10.946892 6.145494 36 H 6.932598 8.954723 3.349821 7.703177 8.239657 37 H 6.911653 9.119068 4.066201 5.637296 8.128147 38 H 8.099633 10.337992 5.836168 3.483491 9.153855 39 H 6.624392 8.674175 4.894676 3.489132 7.477785 40 H 5.118960 7.192580 2.519458 5.651795 6.197623 41 H 4.123093 4.345925 5.001584 10.847154 4.440243 42 H 7.042404 6.034582 8.308232 15.017934 6.986508 43 H 6.661941 5.989355 7.432217 14.714579 6.902744 44 H 3.259391 3.979994 4.039770 10.911087 4.128402 45 H 2.504561 4.191966 2.723079 9.139549 3.742409 46 H 5.560769 6.838815 2.974293 9.622608 6.552443 47 H 6.609018 7.846257 3.468905 10.533262 7.683289 48 H 6.028162 6.827836 4.174225 11.317485 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331488 1.550320 0.000000 14 C 4.758564 2.549909 1.560319 0.000000 15 C 5.822705 3.914671 2.549686 1.534522 0.000000 16 C 5.430865 2.956592 2.519847 1.506411 2.483349 17 C 7.213125 4.763317 4.814474 3.913881 4.678576 18 C 6.663054 4.352657 4.273814 3.671171 4.347925 19 C 10.374971 8.932712 8.948874 8.928042 9.261679 20 C 7.379203 5.329528 5.293722 4.938770 5.480242 21 C 8.365584 6.359001 6.528075 6.144452 6.770250 22 C 9.247307 7.439716 7.599380 7.344418 7.884483 23 C 9.247034 7.634359 7.638503 7.541368 7.924505 24 C 8.364042 6.803374 6.618795 6.603727 6.863868 25 C 7.384358 5.606184 5.361124 5.240572 5.553009 26 C 3.205689 2.504698 1.524033 2.531524 3.010246 27 C 3.563753 3.561934 2.535709 3.626291 3.682867 28 C 4.199980 4.691980 3.806509 4.772758 4.695401 29 C 4.524813 5.047547 4.346575 5.123209 5.149169 30 C 4.242774 4.364582 3.842771 4.415543 4.690388 31 C 3.589827 3.090092 2.554055 3.111796 3.649899 32 H 3.129051 4.453273 5.177148 6.603833 7.549711 33 H 1.081620 2.862440 3.524221 4.819360 5.837307 34 H 4.268226 2.617540 1.931585 2.542248 3.114030 35 H 4.899233 2.769262 2.166085 1.093398 2.161026 36 H 8.139332 5.721714 5.872906 4.949941 5.678926 37 H 8.602085 6.501551 6.806651 6.302923 7.046984 38 H 10.085869 8.298484 8.558896 8.276390 8.866790 39 H 8.617418 7.270625 6.970659 7.085672 7.207300 40 H 6.830961 5.126498 4.649496 4.615094 4.773667 41 H 3.850604 3.808925 2.735909 3.877730 3.826518 42 H 5.347954 6.092025 5.429414 6.175794 6.119891 43 H 4.909732 5.041604 4.687471 5.084970 5.407201 44 H 2.750827 1.091679 2.187205 2.820509 4.242217 45 H 3.314892 1.091709 2.179467 2.760034 4.183189 46 H 5.977157 4.191802 2.764451 2.162653 1.091702 47 H 6.787792 4.714124 3.502572 2.171484 1.092275 48 H 5.787789 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738640 6.610429 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230056 0.000000 21 C 4.715771 3.026665 2.502291 3.722122 1.400382 22 C 5.972684 4.403891 3.774465 2.455439 2.420775 23 C 6.316258 5.197075 4.265626 1.438717 2.791342 24 C 5.538580 4.937291 3.764350 2.456649 2.420234 25 C 4.154307 3.756811 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764878 10.338632 6.787222 27 C 4.890996 7.260244 6.598826 10.626949 7.436412 28 C 6.141500 8.544424 7.948744 11.976788 8.818221 29 C 6.575620 8.973488 8.566962 12.993180 9.585388 30 C 5.852707 8.172983 7.947434 12.766174 9.097023 31 C 4.503403 6.807088 6.584406 11.502290 7.754222 32 H 6.765169 7.987407 7.079922 8.921645 7.171873 33 H 5.695442 7.607664 7.195557 11.282123 8.062621 34 H 2.528598 4.285034 3.268251 7.144357 3.860609 35 H 2.120205 4.255056 4.326944 9.806604 5.702771 36 H 3.490095 1.079662 2.208108 6.599677 2.933985 37 H 4.817168 2.738430 2.724066 4.589789 2.159493 38 H 6.862799 5.072329 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672974 3.405275 40 H 3.772194 4.022552 2.682770 4.600786 2.148847 41 H 4.930735 7.192730 6.354897 9.899617 7.007732 42 H 7.641421 10.040515 9.645604 14.019796 10.659509 43 H 6.483966 8.708278 8.626722 13.635157 9.850054 44 H 3.354168 5.081537 4.947937 9.821543 6.066586 45 H 2.562939 3.917218 3.497386 8.054308 4.422348 46 H 2.755917 4.794819 4.180335 8.563338 5.076358 47 H 2.696835 4.495064 4.398524 9.429401 5.584037 48 H 3.437352 5.711756 5.402555 10.237567 6.526036 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043963 9.095287 9.064649 7.974333 6.757390 27 C 8.753685 9.675549 9.449531 8.246395 7.150930 28 C 10.135469 11.061953 10.819586 9.598898 8.523073 29 C 10.860847 11.886300 11.773391 10.611626 9.455955 30 C 10.304095 11.426234 11.474078 10.408322 9.168025 31 C 8.939521 10.082244 10.184377 9.166556 7.897607 32 H 7.961437 8.409766 8.122277 7.342165 6.832967 33 H 9.074326 10.042564 10.102527 9.204818 8.143705 34 H 5.179015 6.061200 5.892618 4.777435 3.602338 35 H 6.795753 8.068043 8.396389 7.547399 6.171040 36 H 2.926242 4.245357 5.259353 5.274098 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346638 9.153970 8.794074 7.535897 6.541440 42 H 11.940586 12.956658 12.818182 11.637396 10.501590 43 H 11.006179 12.180310 12.314486 11.298470 10.026337 44 H 7.009785 8.170389 8.493554 7.737301 6.503309 45 H 5.354429 6.448434 6.740236 6.029030 4.845153 46 H 6.433736 7.419232 7.289220 6.132046 4.900406 47 H 6.785146 7.937635 8.078471 7.110169 5.798206 48 H 7.830440 8.931651 8.923167 7.811633 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489727 6.288517 7.070873 7.125295 33 H 3.023658 3.474695 3.842793 3.850788 3.438811 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739620 4.020370 4.968550 5.018167 4.061897 36 H 7.288560 8.333956 9.611411 10.006653 9.159543 37 H 8.325736 9.173669 10.536558 11.145112 10.464825 38 H 10.067694 10.692643 12.078839 12.871371 12.364725 39 H 8.215991 8.306822 9.612525 10.720253 10.656617 40 H 5.950246 6.228669 7.581883 8.567263 8.372363 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970370 4.894569 4.944681 4.015148 45 H 3.456323 4.470862 5.686726 6.108032 5.410786 46 H 3.350504 3.703020 4.814132 5.530164 5.300871 47 H 4.011210 4.738133 5.668122 6.001984 5.446026 48 H 2.670072 3.182465 3.949130 4.294580 3.925161 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992449 4.162024 0.000000 34 H 4.436630 4.862878 4.853628 0.000000 35 H 2.791648 7.124068 4.752213 3.541860 0.000000 36 H 7.798273 8.806784 8.537944 5.323980 5.198299 37 H 9.082748 8.425477 9.242990 5.706007 6.799964 38 H 11.007754 9.174088 10.884047 7.083634 8.937501 39 H 9.486281 7.381285 9.486246 5.055281 8.092459 40 H 7.157357 6.448673 7.553550 2.814675 5.629190 41 H 3.371398 5.128041 4.042745 3.179068 4.515195 42 H 3.388391 7.834738 4.611921 6.934997 6.025921 43 H 2.133654 7.924411 3.976056 6.558097 4.528859 44 H 2.785118 5.162857 2.717452 3.615220 2.595566 45 H 4.093633 4.587895 3.808336 2.507209 3.089914 46 H 4.294060 7.284428 6.152540 2.665252 3.062199 47 H 4.448212 8.523819 6.767980 3.942098 2.518463 48 H 3.120808 7.771671 5.644157 3.757215 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712568 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879632 10.194091 7.491468 5.571801 42 H 11.069004 12.228254 13.945826 11.707565 9.593792 43 H 9.642457 11.080579 13.085167 11.601517 9.275513 44 H 5.970058 7.005035 8.972183 8.267456 6.075597 45 H 4.825240 5.458137 7.269034 6.604304 4.537421 46 H 5.807185 6.869193 8.447707 6.360269 4.012958 47 H 5.387686 6.975038 8.873123 7.526497 5.129247 48 H 6.709981 8.108911 9.924258 8.078633 5.685065 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941248 4.488302 0.000000 45 H 4.550863 7.162893 6.057590 1.779488 0.000000 46 H 3.532095 6.495033 6.137276 4.755938 4.368288 47 H 4.903766 6.924695 6.030570 4.929585 4.843702 48 H 3.521080 5.198998 4.637162 4.447561 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723257 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2257738443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000045 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 855. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 -0.000004410 -0.000002147 2 9 -0.000001325 -0.000001856 -0.000000521 3 9 0.000001869 0.000004360 0.000001552 4 8 0.000000708 0.000001285 0.000000533 5 7 -0.000002957 0.000000747 0.000001838 6 7 -0.000002984 0.000002082 0.000001558 7 7 -0.000003616 0.000003082 0.000002946 8 7 0.000000783 -0.000001286 -0.000000768 9 7 0.000001134 0.000001523 0.000000296 10 6 -0.000003947 0.000003464 0.000002838 11 6 -0.000003938 0.000001809 0.000002177 12 6 -0.000001725 -0.000000323 0.000000273 13 6 -0.000000211 -0.000000060 0.000000110 14 6 0.000001270 -0.000001643 -0.000001012 15 6 0.000002813 -0.000001161 -0.000001439 16 6 0.000000466 -0.000002183 -0.000001140 17 6 0.000000141 -0.000003847 -0.000001823 18 6 0.000000390 -0.000002338 -0.000001325 19 6 0.000001502 0.000000879 0.000000577 20 6 0.000000662 -0.000001378 -0.000000874 21 6 -0.000000114 -0.000002149 -0.000001228 22 6 -0.000000147 -0.000001349 -0.000000738 23 6 0.000000864 0.000000175 -0.000000231 24 6 0.000001587 0.000001094 -0.000000312 25 6 0.000001432 0.000000215 -0.000000385 26 6 0.000000241 0.000000536 0.000000063 27 6 0.000001124 0.000002231 0.000000773 28 6 0.000001151 0.000002867 0.000001001 29 6 0.000000711 0.000001757 0.000000593 30 6 -0.000000264 0.000000257 0.000000196 31 6 -0.000000405 -0.000000329 -0.000000111 32 1 -0.000004104 0.000004243 0.000003301 33 1 -0.000003635 0.000001530 0.000001514 34 1 0.000000609 0.000000913 0.000000198 35 1 0.000000336 -0.000002463 -0.000001365 36 1 -0.000000241 -0.000004963 -0.000002355 37 1 -0.000000905 -0.000003480 -0.000001438 38 1 -0.000000535 -0.000002118 -0.000000782 39 1 0.000002423 0.000002142 0.000000383 40 1 0.000002063 0.000000760 -0.000000214 41 1 0.000001468 0.000003121 0.000001020 42 1 0.000000693 0.000002314 0.000000936 43 1 -0.000000827 -0.000000596 -0.000000057 44 1 -0.000002758 -0.000001270 0.000000156 45 1 -0.000002140 -0.000000813 0.000000196 46 1 0.000003521 -0.000000205 -0.000001172 47 1 0.000003539 -0.000002336 -0.000002206 48 1 0.000003179 -0.000000829 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004963 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000104 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.82D-11 DEPred=-2.44D-11 R= 7.46D-01 Trust test= 7.46D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.68791130D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14358 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00001 -0.00001 3.12137 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10958 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 0.00000 0.00000 1.16886 D6 -0.95556 -0.00000 0.00000 0.00001 0.00001 -0.95555 D7 -3.05166 0.00000 0.00000 0.00001 0.00001 -3.05165 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D11 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D12 -3.07273 0.00000 0.00000 0.00000 0.00000 -3.07273 D13 0.07424 -0.00000 0.00000 -0.00000 -0.00000 0.07424 D14 -1.58704 0.00000 0.00000 0.00002 0.00002 -1.58702 D15 2.55854 -0.00000 0.00000 0.00002 0.00002 2.55856 D16 0.50385 0.00000 0.00000 0.00002 0.00002 0.50387 D17 1.46809 0.00000 0.00000 0.00002 0.00002 1.46811 D18 -0.66952 0.00000 0.00000 0.00002 0.00002 -0.66950 D19 -2.72421 0.00000 0.00000 0.00002 0.00002 -2.72419 D20 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D24 0.00720 -0.00000 0.00000 -0.00000 -0.00000 0.00720 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00576 D27 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D28 0.01187 -0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13904 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00050 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.519508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929919 6.648875 2 9 0 -2.037571 10.789937 2.893221 3 9 0 2.327134 9.578269 -0.075648 4 8 0 1.106921 8.410601 4.411572 5 7 0 1.141261 11.148675 5.065995 6 7 0 2.166204 10.869311 5.895503 7 7 0 2.746631 12.497977 4.439406 8 7 0 -0.478317 7.356346 6.487920 9 7 0 3.707269 4.247037 12.059644 10 6 0 3.101872 11.703098 5.483602 11 6 0 1.508016 12.114916 4.202008 12 6 0 -0.087012 10.386190 5.128828 13 6 0 -0.047948 9.169280 4.169091 14 6 0 -1.327990 8.296898 4.356263 15 6 0 -1.292878 7.067522 3.438570 16 6 0 -1.457409 7.851003 5.789337 17 6 0 -2.195853 7.247644 8.025643 18 6 0 -0.874417 7.014068 7.765971 19 6 0 2.936631 4.718693 11.336196 20 6 0 0.109129 6.433437 8.698341 21 6 0 -0.140612 6.390729 10.075611 22 6 0 0.781068 5.827104 10.943560 23 6 0 1.976456 5.303320 10.438317 24 6 0 2.241967 5.350222 9.066010 25 6 0 1.311257 5.912897 8.205223 26 6 0 0.046133 9.669476 2.732556 27 6 0 1.161511 9.374755 1.949899 28 6 0 1.245194 9.874589 0.659128 29 6 0 0.256636 10.669352 0.100953 30 6 0 -0.860707 10.970360 0.873269 31 6 0 -0.943756 10.468657 2.161019 32 1 0 4.072723 11.744251 5.955816 33 1 0 0.845891 12.498921 3.437786 34 1 0 1.017191 8.018951 5.297470 35 1 0 -2.197835 8.911698 4.109467 36 1 0 -2.752765 7.038198 8.926560 37 1 0 -1.053534 6.817892 10.477052 38 1 0 0.587995 5.796998 12.009902 39 1 0 3.171680 4.944662 8.683182 40 1 0 1.506373 5.947837 7.139672 41 1 0 1.959981 8.766588 2.354908 42 1 0 0.366799 11.039876 -0.911008 43 1 0 -1.666941 11.587381 0.494305 44 1 0 -0.928738 11.038045 4.887278 45 1 0 -0.183393 10.043596 6.160898 46 1 0 -0.398663 6.477203 3.647653 47 1 0 -2.175083 6.444809 3.602909 48 1 0 -1.273742 7.373824 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810732 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225453 4.794530 0.000000 5 N 5.451610 3.867119 5.505358 2.815403 0.000000 6 N 5.960522 5.166403 6.111247 3.060945 1.347826 7 N 7.639475 5.310054 5.393180 4.404096 2.188708 8 N 2.556190 5.209864 7.475823 2.817029 4.361956 9 N 9.345987 12.642628 13.326369 9.087909 10.155202 10 C 7.238162 5.827332 6.001698 3.996199 2.079849 11 C 6.595556 4.004956 5.040226 3.731855 1.347073 12 C 4.076955 2.994266 5.793739 2.417205 1.447061 13 C 4.023606 2.865828 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885889 2.438192 3.838431 15 C 3.720596 3.835146 5.635430 2.917127 5.022883 16 C 1.736436 4.166703 7.190568 2.964317 4.260393 17 C 1.717912 6.238161 9.566616 5.032126 5.925697 18 C 2.540383 6.273262 8.849636 4.138599 5.333648 19 C 8.191568 11.527641 12.418419 8.057818 9.158790 20 C 3.985552 7.568807 9.580835 4.825055 6.040919 21 C 4.699342 8.633552 10.922374 6.141463 7.026913 22 C 6.073926 9.868252 11.742424 7.031892 7.936916 23 C 6.757824 10.155977 11.355247 6.836150 7.982955 24 C 6.292910 9.274064 10.072415 5.684896 7.129778 25 C 4.976890 7.950945 9.112616 4.546654 6.107128 26 C 5.236911 2.371301 3.619019 2.351411 2.971914 27 C 6.417847 3.623081 2.345834 2.644316 3.585701 28 C 7.574770 4.074994 1.341005 4.030288 4.588526 29 C 7.794424 3.615894 2.347043 4.940281 5.065960 30 C 6.857569 2.344731 3.605647 4.789938 4.649583 31 C 5.537862 1.354906 4.061304 3.675031 3.639863 32 H 8.034091 6.901152 6.642072 4.721641 3.120891 33 H 6.760404 3.395810 4.802969 4.210790 2.135761 34 H 4.205361 4.773924 5.746114 0.972757 3.140723 35 H 2.828370 2.243373 6.199585 3.356155 4.131413 36 H 2.455134 7.140604 10.644111 6.096374 6.852986 37 H 4.420620 8.617423 11.419636 6.632823 7.269962 38 H 6.775505 10.720863 12.782141 8.052007 8.784326 39 H 7.120267 9.737925 9.944882 5.875595 7.463003 40 H 4.914756 7.351042 8.118777 3.696931 5.610896 41 H 6.586724 4.512665 2.588674 2.254841 3.700626 42 H 8.827157 4.507286 2.583996 5.982535 6.027951 43 H 7.275880 2.555011 4.507107 5.755972 5.383197 44 H 4.111745 2.295067 6.112470 3.357627 2.080643 45 H 3.526782 3.830498 6.738975 2.718772 2.043213 46 H 4.207052 4.674919 5.559637 2.566785 5.119151 47 H 3.479374 4.404851 6.604568 3.910220 5.938444 48 H 4.615485 3.536420 4.889420 3.290638 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405706 0.000000 9 N 9.177474 11.272482 7.630927 0.000000 10 C 1.319218 1.359549 5.720197 9.960104 0.000000 11 C 2.202878 1.318052 5.640470 11.335020 2.086254 12 C 2.428617 3.600622 3.343681 10.006097 3.468298 13 C 3.282237 4.354649 2.974713 10.029505 4.250828 14 C 4.603908 5.853078 2.480029 10.054715 5.700593 15 C 5.696961 6.841721 3.169458 10.357583 6.707051 16 C 4.717206 6.410198 1.300509 8.887025 5.976550 17 C 6.056526 8.053275 2.307886 7.753945 7.374207 18 C 5.254230 7.365547 1.381110 6.861773 6.557978 19 C 8.247714 10.398031 6.490367 1.157463 9.113839 20 C 5.635995 7.865976 2.466337 5.387514 6.860057 21 C 6.546175 8.797810 3.730683 4.830941 7.734437 22 C 7.268104 9.521975 4.876204 3.507835 8.350124 23 C 7.187032 9.399106 5.083942 2.596179 8.171470 24 C 6.365391 8.529393 4.251003 3.510836 7.343849 25 C 5.534598 7.720424 2.869712 4.834514 6.643789 26 C 3.992310 4.266901 4.441664 11.393039 4.587092 27 C 4.337153 4.297065 5.230358 11.618146 4.655452 28 C 5.409007 4.840143 6.579275 12.950016 5.483270 29 C 6.104363 5.325986 7.232531 14.005831 6.175509 30 C 5.864745 5.297531 6.688170 13.827670 6.123243 31 C 4.876345 4.788334 5.350251 12.582661 5.378708 32 H 2.098565 2.150842 6.344196 9.674632 1.080385 33 H 3.230979 2.148501 6.123963 12.272633 3.147721 34 H 3.130883 4.877387 2.023057 8.197002 4.237154 35 H 5.105586 6.117026 3.321581 10.946901 6.145490 36 H 6.932604 8.954725 3.349821 7.703171 8.239661 37 H 6.911679 9.119089 4.066201 5.637299 8.128172 38 H 8.099690 10.338047 5.836169 3.483493 9.153916 39 H 6.624470 8.674265 4.894678 3.489131 7.477877 40 H 5.119008 7.192636 2.519458 5.651795 6.197678 41 H 4.123080 4.345942 5.001586 10.847177 4.440240 42 H 7.042410 6.034616 8.308234 15.017963 6.986524 43 H 6.661949 5.989376 7.432220 14.714613 6.902757 44 H 3.259395 3.979991 4.039782 10.911149 4.128403 45 H 2.504565 4.191964 2.723093 9.139614 3.742411 46 H 5.560755 6.838821 2.974281 9.622572 6.552437 47 H 6.609008 7.846263 3.468890 10.533215 7.683284 48 H 6.028153 6.827846 4.174218 11.317460 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822716 3.914669 2.549685 1.534522 0.000000 16 C 5.430867 2.956592 2.519848 1.506411 2.483348 17 C 7.213125 4.763320 4.814476 3.913882 4.678573 18 C 6.663068 4.352670 4.273821 3.671170 4.347916 19 C 10.375051 8.932768 8.948901 8.928045 9.261654 20 C 7.379234 5.329554 5.293734 4.938769 5.480226 21 C 8.365615 6.359029 6.528087 6.144452 6.770235 22 C 9.247355 7.439754 7.599398 7.344419 7.884464 23 C 9.247099 7.634405 7.638525 7.541370 7.924482 24 C 8.364107 6.803419 6.618817 6.603727 6.863842 25 C 7.384408 5.606220 5.361141 5.240570 5.552986 26 C 3.205708 2.504701 1.524034 2.531523 3.010244 27 C 3.563782 3.561937 2.535710 3.626290 3.682864 28 C 4.200016 4.691985 3.806510 4.772756 4.695395 29 C 4.524849 5.047554 4.346577 5.123206 5.149161 30 C 4.242800 4.364589 3.842773 4.415540 4.690381 31 C 3.589845 3.090097 2.554056 3.111795 3.649896 32 H 3.129051 4.453273 5.177142 6.603826 7.549702 33 H 1.081621 2.862441 3.524240 4.819374 5.837331 34 H 4.268240 2.617541 1.931585 2.542243 3.114024 35 H 4.899235 2.769259 2.166083 1.093398 2.161027 36 H 8.139331 5.721718 5.872909 4.949942 5.678923 37 H 8.602104 6.501570 6.806659 6.302924 7.046974 38 H 10.085917 8.298523 8.558915 8.276393 8.866772 39 H 8.617497 7.270676 6.970683 7.085672 7.207272 40 H 6.831013 5.126533 4.649512 4.615091 4.773642 41 H 3.850630 3.808927 2.735910 3.877730 3.826518 42 H 5.347992 6.092033 5.429415 6.175790 6.119882 43 H 4.909756 5.041611 4.687472 5.084966 5.407193 44 H 2.750821 1.091680 2.187205 2.820508 4.242216 45 H 3.314888 1.091709 2.179466 2.760030 4.183186 46 H 5.977169 4.191799 2.764449 2.162653 1.091702 47 H 6.787802 4.714123 3.502572 2.171484 1.092275 48 H 5.787805 4.240591 2.809019 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502290 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237671 5.764883 10.338658 6.787231 27 C 4.890997 7.260245 6.598829 10.626972 7.436419 28 C 6.141500 8.544425 7.948746 11.976811 8.818226 29 C 6.575619 8.973489 8.566965 12.993205 9.585396 30 C 5.852706 8.172985 7.947438 12.766203 9.097032 31 C 4.503404 6.807091 6.584412 11.502319 7.754234 32 H 6.765166 7.987410 7.079936 8.921752 7.171909 33 H 5.695448 7.607664 7.195573 11.282199 8.062652 34 H 2.528594 4.285031 3.268252 7.144379 3.860615 35 H 2.120205 4.255057 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738428 2.724065 4.589790 2.159492 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192732 6.354899 9.899637 7.007737 42 H 7.641419 10.040515 9.645606 14.019821 10.659515 43 H 6.483964 8.708278 8.626727 13.635187 9.850064 44 H 3.354168 5.081540 4.947951 9.821599 6.066612 45 H 2.562936 3.917220 3.497401 8.054367 4.422379 46 H 2.755917 4.794817 4.180324 8.563307 5.076338 47 H 2.696833 4.495059 4.398508 9.429359 5.584011 48 H 3.437352 5.711753 5.402547 10.237545 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095304 9.064669 7.974352 6.757404 27 C 8.753693 9.675562 9.449548 8.246410 7.150941 28 C 10.135478 11.061966 10.819602 9.598912 8.523081 29 C 10.860858 11.886317 11.773410 10.611641 9.455965 30 C 10.304109 11.426253 11.474100 10.408339 9.168036 31 C 8.939536 10.082264 10.184400 9.166575 7.897621 32 H 7.961477 8.409829 8.122361 7.342247 6.833024 33 H 9.074356 10.042609 10.102589 9.204881 8.143754 34 H 5.179020 6.061211 5.892635 4.777455 3.602355 35 H 6.795758 8.068049 8.396395 7.547402 6.171041 36 H 2.926239 4.245352 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346644 9.153980 8.794089 7.535911 6.541450 42 H 11.940596 12.956674 12.818200 11.637410 10.501599 43 H 11.006194 12.180331 12.314509 11.298488 10.026349 44 H 7.009814 8.170428 8.493601 7.737344 6.503343 45 H 5.354460 6.448476 6.740288 6.029080 4.845194 46 H 6.433717 7.419208 7.289191 6.132014 4.900378 47 H 6.785121 7.937603 8.078433 7.110128 5.798171 48 H 7.830428 8.931635 8.923146 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559454 5.489721 6.288518 7.070880 7.125301 33 H 3.023694 3.474743 3.842851 3.850844 3.438855 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061893 36 H 7.288562 8.333958 9.611411 10.006654 9.159545 37 H 8.325745 9.173675 10.536565 11.145121 10.464837 38 H 10.067713 10.692657 12.078854 12.871390 12.364748 39 H 8.216013 8.306841 9.612542 10.720271 10.656637 40 H 5.950258 6.228679 7.581889 8.567270 8.372371 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732431 3.970374 4.894575 4.944690 4.015156 45 H 3.456325 4.470864 5.686730 6.108039 5.410792 46 H 3.350501 3.703015 4.814124 5.530155 5.300863 47 H 4.011209 4.738131 5.668116 6.001976 5.446020 48 H 2.670071 3.182463 3.949123 4.294570 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992481 4.162024 0.000000 34 H 4.436631 4.862875 4.853648 0.000000 35 H 2.791646 7.124062 4.752220 3.541856 0.000000 36 H 7.798276 8.806790 8.537943 5.323978 5.198301 37 H 9.082761 8.425504 9.243007 5.706007 6.799970 38 H 11.007776 9.174154 10.884092 7.083644 8.937509 39 H 9.486303 7.381384 9.486322 5.055306 8.092462 40 H 7.157368 6.448728 7.553602 2.814697 5.629189 41 H 3.371398 5.128030 4.042788 3.179070 4.515194 42 H 3.388392 7.834748 4.611979 6.934998 6.025916 43 H 2.133653 7.924421 3.976093 6.558098 4.528854 44 H 2.785124 5.162859 2.717443 3.615221 2.595563 45 H 4.093637 4.587899 3.808332 2.507209 3.089909 46 H 4.294056 7.284416 6.152565 2.665244 3.062199 47 H 4.448210 8.523811 6.768001 3.942090 2.518465 48 H 3.120804 7.771664 5.644187 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712563 2.467077 0.000000 39 H 6.288178 4.957761 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879635 10.194102 7.491487 5.571811 42 H 11.069004 12.228263 13.945845 11.707582 9.593797 43 H 9.642458 11.080593 13.085191 11.601537 9.275520 44 H 5.970063 7.005058 8.972224 8.267504 6.075628 45 H 4.825243 5.458159 7.269076 6.604359 4.537460 46 H 5.807182 6.869179 8.447684 6.360234 4.012927 47 H 5.387679 6.975020 8.873093 7.526453 5.129209 48 H 6.709978 8.108903 9.924243 8.078607 5.685043 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941258 4.488310 0.000000 45 H 4.550864 7.162901 6.057596 1.779488 0.000000 46 H 3.532093 6.495023 6.137268 4.755936 4.368284 47 H 4.903766 6.924685 6.030562 4.929584 4.843698 48 H 3.521081 5.198987 4.637152 4.447562 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2236200124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000040 0.000009 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1362 733. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 -0.000004286 -0.000002044 2 9 -0.000000961 -0.000001973 -0.000000652 3 9 0.000002168 0.000004321 0.000001421 4 8 0.000000865 0.000001304 0.000000227 5 7 -0.000002725 0.000001420 0.000001177 6 7 -0.000003241 0.000002024 0.000001995 7 7 -0.000004289 0.000003386 0.000002803 8 7 0.000000916 -0.000001422 -0.000000803 9 7 0.000001298 0.000001770 0.000000483 10 6 -0.000003700 0.000003116 0.000002681 11 6 -0.000003428 0.000001664 0.000001828 12 6 -0.000002122 -0.000000305 0.000000585 13 6 0.000000072 0.000000164 -0.000000191 14 6 0.000000617 -0.000001488 -0.000001183 15 6 0.000002973 -0.000001219 -0.000001466 16 6 0.000000654 -0.000002405 -0.000001380 17 6 -0.000000031 -0.000004033 -0.000002040 18 6 0.000000495 -0.000002120 -0.000001316 19 6 0.000001043 0.000000892 -0.000000020 20 6 0.000000536 -0.000001473 -0.000000879 21 6 -0.000000190 -0.000002265 -0.000000945 22 6 0.000000066 -0.000001493 -0.000000651 23 6 0.000000887 0.000000205 -0.000000311 24 6 0.000001777 0.000000869 0.000000076 25 6 0.000001540 0.000000160 -0.000000363 26 6 0.000000062 0.000000870 0.000000306 27 6 0.000000851 0.000002245 0.000000926 28 6 0.000001137 0.000002745 0.000001081 29 6 0.000000307 0.000001978 0.000000844 30 6 -0.000000264 0.000000130 0.000000387 31 6 -0.000000378 -0.000000345 0.000000008 32 1 -0.000004122 0.000004286 0.000003335 33 1 -0.000003491 0.000001212 0.000001853 34 1 0.000000762 0.000000778 0.000000308 35 1 0.000000289 -0.000002566 -0.000001297 36 1 -0.000000240 -0.000004868 -0.000002324 37 1 -0.000000852 -0.000003446 -0.000001396 38 1 -0.000000568 -0.000002015 -0.000000833 39 1 0.000002382 0.000002265 0.000000342 40 1 0.000002115 0.000000818 -0.000000271 41 1 0.000001606 0.000002943 0.000001043 42 1 0.000000731 0.000002354 0.000000876 43 1 -0.000000665 -0.000000598 -0.000000061 44 1 -0.000002569 -0.000001338 0.000000177 45 1 -0.000002302 -0.000000947 0.000000305 46 1 0.000003462 -0.000000245 -0.000001144 47 1 0.000003526 -0.000002301 -0.000002188 48 1 0.000003115 -0.000000768 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004868 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000097 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 2.64D-11 DEPred=-2.52D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12974 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.57491354D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824681D-03 Quartic linear search produced a step of -0.77549. Iteration 1 RMS(Cart)= 0.00003253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R20 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 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1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -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 0.000167 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.277160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964137 7.929878 6.648858 2 9 0 -2.037569 10.789949 2.893237 3 9 0 2.327123 9.578283 -0.075652 4 8 0 1.106909 8.410579 4.411558 5 7 0 1.141276 11.148643 5.066004 6 7 0 2.166206 10.869279 5.895528 7 7 0 2.746669 12.497920 4.439418 8 7 0 -0.478325 7.356341 6.487912 9 7 0 3.707298 4.247125 12.059659 10 6 0 3.101888 11.703049 5.483627 11 6 0 1.508053 12.114869 4.202008 12 6 0 -0.087005 10.386171 5.128834 13 6 0 -0.047955 9.169268 4.169086 14 6 0 -1.328003 8.296894 4.356256 15 6 0 -1.292904 7.067527 3.438551 16 6 0 -1.457420 7.850987 5.789326 17 6 0 -2.195866 7.247610 8.025627 18 6 0 -0.874425 7.014054 7.765961 19 6 0 2.936652 4.718760 11.336205 20 6 0 0.109126 6.433439 8.698335 21 6 0 -0.140622 6.390725 10.075604 22 6 0 0.781066 5.827120 10.943558 23 6 0 1.976468 5.303363 10.438321 24 6 0 2.241985 5.350269 9.066015 25 6 0 1.311268 5.912925 8.205223 26 6 0 0.046126 9.669476 2.732556 27 6 0 1.161500 9.374754 1.949894 28 6 0 1.245186 9.874603 0.659129 29 6 0 0.256633 10.669380 0.100965 30 6 0 -0.860707 10.970387 0.873286 31 6 0 -0.943758 10.468670 2.161030 32 1 0 4.072734 11.744198 5.955852 33 1 0 0.845941 12.498871 3.437773 34 1 0 1.017185 8.018932 5.297458 35 1 0 -2.197845 8.911703 4.109469 36 1 0 -2.752779 7.038155 8.926541 37 1 0 -1.053554 6.817870 10.477041 38 1 0 0.587989 5.797012 12.009898 39 1 0 3.171709 4.944730 8.683191 40 1 0 1.506389 5.947870 7.139673 41 1 0 1.959967 8.766576 2.354895 42 1 0 0.366798 11.039916 -0.910992 43 1 0 -1.666937 11.587419 0.494330 44 1 0 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6.238161 9.566618 5.032129 5.925702 18 C 2.540383 6.273255 8.849637 4.138598 5.333634 19 C 8.191569 11.527615 12.418412 8.057805 9.158722 20 C 3.985553 7.568794 9.580835 4.825050 6.040886 21 C 4.699342 8.633538 10.922376 6.141463 7.026887 22 C 6.073926 9.868234 11.742423 7.031889 7.936876 23 C 6.757825 10.155955 11.355242 6.836139 7.982897 24 C 6.292912 9.274044 10.072409 5.684880 7.129711 25 C 4.976892 7.950929 9.112612 4.546640 6.107072 26 C 5.236917 2.371300 3.619019 2.351410 2.971913 27 C 6.417850 3.623081 2.345834 2.644315 3.585698 28 C 7.574774 4.074995 1.341005 4.030286 4.588521 29 C 7.794429 3.615893 2.347044 4.940280 5.065955 30 C 6.857575 2.344731 3.605647 4.789937 4.649580 31 C 5.537869 1.354906 4.061305 3.675030 3.639863 32 H 8.034106 6.901160 6.642092 4.721650 3.120891 33 H 6.760433 3.395816 4.802904 4.210758 2.135760 34 H 4.205370 4.773923 5.746114 0.972757 3.140710 35 H 2.828370 2.243372 6.199589 3.356156 4.131415 36 H 2.455134 7.140605 10.644113 6.096377 6.852994 37 H 4.420619 8.617412 11.419640 6.632828 7.269952 38 H 6.775505 10.720844 12.782141 8.052005 8.784290 39 H 7.120269 9.737902 9.944872 5.875573 7.462924 40 H 4.914759 7.351027 8.118770 3.696909 5.610833 41 H 6.586727 4.512665 2.588674 2.254839 3.700622 42 H 8.827162 4.507285 2.583996 5.982534 6.027945 43 H 7.275888 2.555011 4.507107 5.755971 5.383195 44 H 4.111770 2.295068 6.112466 3.357627 2.080644 45 H 3.526807 3.830498 6.738972 2.718772 2.043213 46 H 4.207036 4.674918 5.559645 2.566790 5.119154 47 H 3.479354 4.404844 6.604572 3.910224 5.938444 48 H 4.615475 3.536416 4.889423 3.290637 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436800 6.405680 0.000000 9 N 9.177385 11.272378 7.630926 0.000000 10 C 1.319218 1.359549 5.720173 9.959996 0.000000 11 C 2.202878 1.318052 5.640446 11.334935 2.086254 12 C 2.428616 3.600623 3.343664 10.006046 3.468297 13 C 3.282247 4.354644 2.974705 10.029484 4.250832 14 C 4.603914 5.853075 2.480030 10.054716 5.700596 15 C 5.696973 6.841714 3.169472 10.357616 6.707056 16 C 4.717206 6.410195 1.300509 8.887025 5.976548 17 C 6.056524 8.053279 2.307886 7.753946 7.374205 18 C 5.254209 7.365528 1.381110 6.861773 6.557956 19 C 8.247632 10.397937 6.490366 1.157463 9.113740 20 C 5.635954 7.865935 2.466337 5.387514 6.860011 21 C 6.546139 8.797776 3.730683 4.830940 7.734397 22 C 7.268052 9.521922 4.876204 3.507834 8.350065 23 C 7.186960 9.399027 5.083942 2.596179 8.171385 24 C 6.365312 8.529303 4.251003 3.510837 7.343755 25 C 5.534533 7.720351 2.869712 4.834514 6.643714 26 C 3.992325 4.266896 4.441659 11.393020 4.587101 27 C 4.337173 4.297051 5.230355 11.618133 4.655462 28 C 5.409024 4.840127 6.579273 12.950003 5.483278 29 C 6.104375 5.325975 7.232529 14.005814 6.175516 30 C 5.864754 5.297529 6.688166 13.827648 6.123251 31 C 4.876355 4.788335 5.350245 12.582638 5.378717 32 H 2.098565 2.150842 6.344172 9.674508 1.080385 33 H 3.230979 2.148501 6.123939 12.272554 3.147721 34 H 3.130881 4.877364 2.023056 8.196987 4.237141 35 H 5.105590 6.117028 3.321579 10.946895 6.145493 36 H 6.932601 8.954732 3.349821 7.703173 8.239661 37 H 6.911659 9.119077 4.066201 5.637297 8.128152 38 H 8.099641 10.338000 5.836169 3.483492 9.153861 39 H 6.624378 8.674154 4.894678 3.489132 7.477764 40 H 5.118938 7.192554 2.519459 5.651796 6.197595 41 H 4.123102 4.345924 5.001585 10.847167 4.440250 42 H 7.042422 6.034604 8.308232 15.017947 6.986531 43 H 6.661955 5.989377 7.432216 14.714590 6.902764 44 H 3.259390 3.979997 4.039767 10.911097 4.128402 45 H 2.504556 4.191964 2.723071 9.139558 3.742405 46 H 5.560772 6.838814 2.974298 9.622612 6.552445 47 H 6.609018 7.846258 3.468913 10.533267 7.683289 48 H 6.028164 6.827836 4.174229 11.317490 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331487 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822705 3.914671 2.549686 1.534522 0.000000 16 C 5.430865 2.956593 2.519848 1.506411 2.483349 17 C 7.213133 4.763325 4.814478 3.913881 4.678572 18 C 6.663053 4.352659 4.273816 3.671171 4.347926 19 C 10.374974 8.932721 8.948882 8.928046 9.261684 20 C 7.379200 5.329530 5.293725 4.938770 5.480245 21 C 8.365589 6.359009 6.528081 6.144453 6.770251 22 C 9.247312 7.439725 7.599387 7.344420 7.884484 23 C 9.247033 7.634364 7.638509 7.541371 7.924510 24 C 8.364032 6.803374 6.618798 6.603730 6.863874 25 C 7.384345 5.606181 5.361124 5.240573 5.553016 26 C 3.205693 2.504700 1.524033 2.531524 3.010244 27 C 3.563754 3.561935 2.535709 3.626291 3.682865 28 C 4.199986 4.691982 3.806509 4.772758 4.695398 29 C 4.524826 5.047550 4.346576 5.123208 5.149164 30 C 4.242788 4.364586 3.842772 4.415542 4.690383 31 C 3.589838 3.090095 2.554055 3.111795 3.649895 32 H 3.129051 4.453272 5.177149 6.603831 7.549711 33 H 1.081621 2.862442 3.524219 4.819362 5.837307 34 H 4.268215 2.617535 1.931585 2.542250 3.114036 35 H 4.899236 2.769260 2.166084 1.093398 2.161026 36 H 8.139344 5.721725 5.872911 4.949941 5.678920 37 H 8.602097 6.501562 6.806658 6.302924 7.046983 38 H 10.085880 8.298497 8.558906 8.276393 8.866790 39 H 8.617404 7.270623 6.970660 7.085675 7.207309 40 H 6.830941 5.126489 4.649492 4.615095 4.773676 41 H 3.850599 3.808925 2.735909 3.877730 3.826519 42 H 5.347967 6.092028 5.429414 6.175793 6.119886 43 H 4.909749 5.041608 4.687472 5.084968 5.407195 44 H 2.750831 1.091679 2.187206 2.820511 4.242218 45 H 3.314892 1.091709 2.179465 2.760031 4.183187 46 H 5.977156 4.191803 2.764452 2.162653 1.091702 47 H 6.787792 4.714124 3.502572 2.171484 1.092275 48 H 5.787788 4.240589 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265627 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456650 2.420234 25 C 4.154308 3.756811 2.486501 3.724373 1.399728 26 C 3.861528 6.237672 5.764880 10.338641 6.787224 27 C 4.890997 7.260246 6.598828 10.626960 7.436415 28 C 6.141501 8.544426 7.948745 11.976799 8.818224 29 C 6.575620 8.973490 8.566963 12.993190 9.585391 30 C 5.852707 8.172986 7.947435 12.766183 9.097025 31 C 4.503404 6.807091 6.584408 11.502298 7.754225 32 H 6.765163 7.987404 7.079912 8.921640 7.171859 33 H 5.695445 7.607675 7.195560 11.282127 8.062621 34 H 2.528599 4.285037 3.268253 7.144365 3.860612 35 H 2.120205 4.255055 4.326944 9.806607 5.702771 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738428 2.724065 4.589789 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772195 4.022553 2.682771 4.600787 2.148847 41 H 4.930736 7.192732 6.354899 9.899628 7.007736 42 H 7.641420 10.040517 9.645605 14.019807 10.659511 43 H 6.483966 8.708280 8.626723 13.635166 9.850056 44 H 3.354171 5.081546 4.947940 9.821551 6.066588 45 H 2.562938 3.917227 3.497387 8.054315 4.422349 46 H 2.755916 4.794813 4.180335 8.563344 5.076361 47 H 2.696836 4.495059 4.398526 9.429407 5.584041 48 H 3.437352 5.711753 5.402556 10.237572 6.526038 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095294 9.064655 7.974336 6.757391 27 C 8.753691 9.675558 9.449539 8.246399 7.150932 28 C 10.135476 11.061962 10.819594 9.598903 8.523074 29 C 10.860853 11.886308 11.773398 10.611630 9.455956 30 C 10.304100 11.426241 11.474085 10.408325 9.168025 31 C 8.939527 10.082251 10.184383 9.166558 7.897608 32 H 7.961432 8.409762 8.122267 7.342144 6.832943 33 H 9.074334 10.042572 10.102529 9.204811 8.143695 34 H 5.179021 6.061207 5.892624 4.777438 3.602339 35 H 6.795753 8.068043 8.396391 7.547400 6.171040 36 H 2.926239 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153979 8.794082 7.535901 6.541442 42 H 11.940592 12.956666 12.818189 11.637399 10.501591 43 H 11.006184 12.180317 12.314492 11.298473 10.026338 44 H 7.009792 8.170396 8.493559 7.737300 6.503306 45 H 5.354437 6.448442 6.740241 6.029027 4.845148 46 H 6.433736 7.419234 7.289225 6.132053 4.900413 47 H 6.785146 7.937636 8.078477 7.110178 5.798217 48 H 7.830441 8.931653 8.923171 7.811639 6.529245 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559468 5.489740 6.288537 7.070896 7.125314 33 H 3.023659 3.474689 3.842791 3.850794 3.438823 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020371 4.968550 5.018167 4.061896 36 H 7.288564 8.333959 9.611413 10.006655 9.159547 37 H 8.325743 9.173677 10.536566 11.145119 10.464832 38 H 10.067704 10.692653 12.078850 12.871381 12.364735 39 H 8.215994 8.306825 9.612529 10.720256 10.656620 40 H 5.950243 6.228667 7.581881 8.567261 8.372361 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970372 4.894572 4.944685 4.015152 45 H 3.456323 4.470862 5.686727 6.108035 5.410789 46 H 3.350504 3.703021 4.814131 5.530162 5.300868 47 H 4.011207 4.738132 5.668118 6.001977 5.446019 48 H 2.670068 3.182462 3.949124 4.294573 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418165 0.000000 33 H 2.992459 4.162024 0.000000 34 H 4.436631 4.862867 4.853617 0.000000 35 H 2.791647 7.124066 4.752218 3.541861 0.000000 36 H 7.798277 8.806785 8.537960 5.323983 5.198299 37 H 9.082755 8.425479 9.243005 5.706014 6.799964 38 H 11.007762 9.174091 10.884060 7.083643 8.937502 39 H 9.486283 7.381259 9.486234 5.055283 8.092461 40 H 7.157355 6.448642 7.553533 2.814671 5.629191 41 H 3.371398 5.128051 4.042734 3.179069 4.515195 42 H 3.388392 7.834764 4.611929 6.934998 6.025920 43 H 2.133654 7.924432 3.976073 6.558098 4.528858 44 H 2.785123 5.162857 2.717459 3.615217 2.595566 45 H 4.093635 4.587891 3.808339 2.507202 3.089909 46 H 4.294058 7.284430 6.152539 2.665260 3.062199 47 H 4.448206 8.523819 6.767981 3.942105 2.518462 48 H 3.120802 7.771673 5.644156 3.757218 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879640 10.194102 7.491472 5.571798 42 H 11.069006 12.228261 13.945837 11.707569 9.593790 43 H 9.642460 11.080585 13.085175 11.601520 9.275510 44 H 5.970071 7.005046 8.972194 8.267454 6.075590 45 H 4.825252 5.458149 7.269046 6.604299 4.537409 46 H 5.807177 6.869191 8.447707 6.360279 4.012968 47 H 5.387677 6.975034 8.873122 7.526510 5.129261 48 H 6.709976 8.108910 9.924258 8.078641 5.685072 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941253 4.488307 0.000000 45 H 4.550862 7.162896 6.057593 1.779488 0.000000 46 H 3.532098 6.495030 6.137272 4.755940 4.368286 47 H 4.903767 6.924687 6.030561 4.929585 4.843700 48 H 3.521078 5.198991 4.637154 4.447561 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723256 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2250701377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000037 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000004251 -0.000002119 2 9 -0.000001194 -0.000001871 -0.000000526 3 9 0.000002015 0.000004350 0.000001512 4 8 0.000000889 0.000001300 0.000000370 5 7 -0.000003051 0.000001323 0.000001282 6 7 -0.000002780 0.000001663 0.000001781 7 7 -0.000004145 0.000003014 0.000002905 8 7 0.000000764 -0.000001508 -0.000000912 9 7 0.000001255 0.000001645 0.000000386 10 6 -0.000003696 0.000003631 0.000002766 11 6 -0.000003795 0.000001828 0.000002040 12 6 -0.000001973 -0.000000486 0.000000353 13 6 -0.000000258 0.000000034 0.000000117 14 6 0.000001121 -0.000001544 -0.000001021 15 6 0.000002847 -0.000001199 -0.000001403 16 6 0.000000423 -0.000002147 -0.000001281 17 6 -0.000000025 -0.000003993 -0.000001866 18 6 0.000000504 -0.000002219 -0.000001230 19 6 0.000001181 0.000000863 0.000000239 20 6 0.000000633 -0.000001406 -0.000000841 21 6 -0.000000129 -0.000002199 -0.000001128 22 6 -0.000000004 -0.000001425 -0.000000712 23 6 0.000000896 0.000000211 -0.000000208 24 6 0.000001635 0.000000978 -0.000000131 25 6 0.000001432 0.000000144 -0.000000363 26 6 0.000000277 0.000000683 0.000000242 27 6 0.000001095 0.000002216 0.000000776 28 6 0.000000981 0.000002860 0.000001044 29 6 0.000000655 0.000001812 0.000000687 30 6 -0.000000225 0.000000188 0.000000204 31 6 -0.000000442 -0.000000307 -0.000000085 32 1 -0.000004107 0.000004235 0.000003352 33 1 -0.000003480 0.000001357 0.000001787 34 1 0.000000618 0.000000823 0.000000214 35 1 0.000000312 -0.000002524 -0.000001375 36 1 -0.000000258 -0.000004930 -0.000002314 37 1 -0.000000868 -0.000003419 -0.000001411 38 1 -0.000000533 -0.000002046 -0.000000814 39 1 0.000002401 0.000002180 0.000000370 40 1 0.000002092 0.000000782 -0.000000267 41 1 0.000001510 0.000003073 0.000001031 42 1 0.000000692 0.000002324 0.000000952 43 1 -0.000000778 -0.000000604 -0.000000045 44 1 -0.000002654 -0.000001284 0.000000057 45 1 -0.000002284 -0.000000789 0.000000325 46 1 0.000003522 -0.000000209 -0.000001186 47 1 0.000003566 -0.000002326 -0.000002189 48 1 0.000003152 -0.000000832 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000061 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 7.73D-12 DEPred=-2.28D-11 R=-3.39D-01 Trust test=-3.39D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.39858148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824681D-03 Quartic linear search produced a step of -0.58997. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 -0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 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-3.10694 -0.00000 -0.00000 0.00000 -0.00000 -3.10694 D102 0.02440 -0.00000 -0.00000 0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 -0.00000 0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 -0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 -0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.836557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964127 7.929907 6.648868 2 9 0 -2.037568 10.789943 2.893232 3 9 0 2.327134 9.578281 -0.075645 4 8 0 1.106915 8.410587 4.411565 5 7 0 1.141266 11.148658 5.065999 6 7 0 2.166207 10.869293 5.895510 7 7 0 2.746642 12.497952 4.439408 8 7 0 -0.478324 7.356335 6.487913 9 7 0 3.707289 4.247092 12.059651 10 6 0 3.101878 11.703075 5.483608 11 6 0 1.508026 12.114894 4.202008 12 6 0 -0.087010 10.386176 5.128833 13 6 0 -0.047952 9.169271 4.169090 14 6 0 -1.327997 8.296892 4.356258 15 6 0 -1.292888 7.067521 3.438559 16 6 0 -1.457416 7.850991 5.789330 17 6 0 -2.195860 7.247632 8.025636 18 6 0 -0.874424 7.014058 7.765965 19 6 0 2.936644 4.718731 11.336198 20 6 0 0.109125 6.433434 8.698336 21 6 0 -0.140615 6.390732 10.075608 22 6 0 0.781070 5.827119 10.943559 23 6 0 1.976462 5.303341 10.438317 24 6 0 2.241971 5.350236 9.066009 25 6 0 1.311256 5.912900 8.205220 26 6 0 0.046131 9.669475 2.732558 27 6 0 1.161508 9.374755 1.949900 28 6 0 1.245194 9.874599 0.659133 29 6 0 0.256639 10.669371 0.100964 30 6 0 -0.860703 10.970377 0.873282 31 6 0 -0.943754 10.468664 2.161028 32 1 0 4.072728 11.744228 5.955823 33 1 0 0.845904 12.498898 3.437784 34 1 0 1.017187 8.018934 5.297462 35 1 0 -2.197840 8.911696 4.109465 36 1 0 -2.752772 7.038187 8.926553 37 1 0 -1.053538 6.817893 10.477048 38 1 0 0.588000 5.797020 12.009901 39 1 0 3.171687 4.944682 8.683182 40 1 0 1.506371 5.947836 7.139669 41 1 0 1.959976 8.766581 2.354904 42 1 0 0.366805 11.039904 -0.910994 43 1 0 -1.666934 11.587405 0.494323 44 1 0 -0.928734 11.038035 4.887286 45 1 0 -0.183390 10.043579 6.160902 46 1 0 -0.398676 6.477196 3.647641 47 1 0 -2.175096 6.444810 3.602895 48 1 0 -1.273751 7.373828 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810730 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670114 4.225452 4.794528 0.000000 5 N 5.451613 3.867115 5.505349 2.815403 0.000000 6 N 5.960526 5.166400 6.111244 3.060951 1.347826 7 N 7.639478 5.310048 5.393160 4.404092 2.188708 8 N 2.556190 5.209859 7.475823 2.817029 4.361952 9 N 9.345987 12.642607 13.326358 9.087896 10.155159 10 C 7.238166 5.827328 6.001689 3.996201 2.079849 11 C 6.595558 4.004950 5.040204 3.731848 1.347073 12 C 4.076957 2.994264 5.793736 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976447 5.885890 2.438192 3.838432 15 C 3.720596 3.835148 5.635434 2.917126 5.022882 16 C 1.736436 4.166701 7.190569 2.964318 4.260395 17 C 1.717912 6.238156 9.566617 5.032127 5.925695 18 C 2.540383 6.273256 8.849636 4.138598 5.333642 19 C 8.191569 11.527622 12.418410 8.057807 9.158752 20 C 3.985552 7.568798 9.580834 4.825052 6.040904 21 C 4.699342 8.633539 10.922371 6.141459 7.026895 22 C 6.073927 9.868237 11.742418 7.031886 7.936890 23 C 6.757824 10.155961 11.355241 6.836141 7.982924 24 C 6.292911 9.274052 10.072411 5.684888 7.129750 25 C 4.976891 7.950936 9.112615 4.546648 6.107108 26 C 5.236911 2.371300 3.619019 2.351410 2.971909 27 C 6.417847 3.623081 2.345834 2.644314 3.585696 28 C 7.574770 4.074994 1.341006 4.030286 4.588518 29 C 7.794425 3.615893 2.347044 4.940279 5.065950 30 C 6.857569 2.344731 3.605648 4.789937 4.649574 31 C 5.537861 1.354906 4.061305 3.675030 3.639857 32 H 8.034096 6.901148 6.642066 4.721646 3.120891 33 H 6.760405 3.395802 4.802939 4.210779 2.135760 34 H 4.205364 4.773923 5.746113 0.972757 3.140723 35 H 2.828370 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140599 10.644111 6.096375 6.852983 37 H 4.420620 8.617410 11.419633 6.632821 7.269947 38 H 6.775506 10.720846 12.782134 8.052000 8.784298 39 H 7.120268 9.737913 9.944877 5.875585 7.462972 40 H 4.914757 7.351036 8.118777 3.696925 5.610878 41 H 6.586724 4.512665 2.588674 2.254839 3.700623 42 H 8.827157 4.507285 2.583996 5.982533 6.027940 43 H 7.275880 2.555011 4.507107 5.755971 5.383188 44 H 4.111747 2.295063 6.112466 3.357627 2.080643 45 H 3.526786 3.830496 6.738973 2.718774 2.043214 46 H 4.207050 4.674921 5.559643 2.566786 5.119152 47 H 3.479373 4.404852 6.604572 3.910221 5.938444 48 H 4.615485 3.536422 4.889424 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436819 6.405701 0.000000 9 N 9.177425 11.272428 7.630925 0.000000 10 C 1.319218 1.359549 5.720194 9.960048 0.000000 11 C 2.202878 1.318052 5.640463 11.334973 2.086254 12 C 2.428617 3.600622 3.343675 10.006063 3.468298 13 C 3.282240 4.354646 2.974710 10.029488 4.250829 14 C 4.603911 5.853076 2.480029 10.054713 5.700595 15 C 5.696966 6.841716 3.169461 10.357597 6.707052 16 C 4.717209 6.410198 1.300509 8.887024 5.976552 17 C 6.056525 8.053273 2.307886 7.753947 7.374206 18 C 5.254224 7.365540 1.381110 6.861773 6.557973 19 C 8.247671 10.397985 6.490365 1.157463 9.113790 20 C 5.635980 7.865961 2.466336 5.387514 6.860041 21 C 6.546156 8.797791 3.730682 4.830941 7.734417 22 C 7.268076 9.521946 4.876203 3.507834 8.350094 23 C 7.186997 9.399070 5.083941 2.596179 8.171432 24 C 6.365360 8.529359 4.251002 3.510837 7.343814 25 C 5.534576 7.720400 2.869712 4.834514 6.643766 26 C 3.992311 4.266893 4.441662 11.393023 4.587089 27 C 4.337154 4.297053 5.230357 11.618132 4.655449 28 C 5.409004 4.840125 6.579274 12.950003 5.483261 29 C 6.104357 5.325966 7.232530 14.005815 6.175498 30 C 5.864739 5.297516 6.688168 13.827652 6.123234 31 C 4.876342 4.788324 5.350248 12.582643 5.378703 32 H 2.098565 2.150842 6.344194 9.674570 1.080385 33 H 3.230979 2.148501 6.123954 12.272588 3.147721 34 H 3.130888 4.877384 2.023058 8.196989 4.237155 35 H 5.105590 6.117025 3.321581 10.946896 6.145492 36 H 6.932600 8.954722 3.349821 7.703174 8.239659 37 H 6.911663 9.119075 4.066201 5.637298 8.128156 38 H 8.099658 10.338016 5.836168 3.483492 9.153883 39 H 6.624434 8.674225 4.894677 3.489132 7.477836 40 H 5.118989 7.192614 2.519458 5.651796 6.197657 41 H 4.123083 4.345933 5.001586 10.847165 4.440239 42 H 7.042403 6.034594 8.308233 15.017948 6.986511 43 H 6.661942 5.989361 7.432218 14.714594 6.902746 44 H 3.259393 3.979992 4.039776 10.911115 4.128402 45 H 2.504564 4.191965 2.723087 9.139578 3.742411 46 H 5.560760 6.838817 2.974285 9.622590 6.552439 47 H 6.609012 7.846259 3.468896 10.533240 7.683286 48 H 6.028156 6.827839 4.174220 11.317472 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483348 17 C 7.213123 4.763316 4.814474 3.913882 4.678576 18 C 6.663061 4.352662 4.273817 3.671171 4.347920 19 C 10.375010 8.932738 8.948886 8.928044 9.261666 20 C 7.379219 5.329540 5.293728 4.938769 5.480234 21 C 8.365597 6.359012 6.528079 6.144451 6.770243 22 C 9.247328 7.439732 7.599387 7.344418 7.884473 23 C 9.247066 7.634380 7.638513 7.541369 7.924493 24 C 8.364077 6.803397 6.618806 6.603727 6.863854 25 C 7.384385 5.606202 5.361133 5.240571 5.552996 26 C 3.205696 2.504699 1.524033 2.531524 3.010245 27 C 3.563766 3.561935 2.535709 3.626290 3.682865 28 C 4.199996 4.691982 3.806509 4.772757 4.695398 29 C 4.524828 5.047550 4.346576 5.123208 5.149166 30 C 4.242783 4.364585 3.842772 4.415541 4.690386 31 C 3.589833 3.090094 2.554055 3.111795 3.649898 32 H 3.129051 4.453273 5.177144 6.603830 7.549705 33 H 1.081621 2.862440 3.524230 4.819366 5.837318 34 H 4.268235 2.617542 1.931585 2.542246 3.114025 35 H 4.899233 2.769261 2.166084 1.093398 2.161027 36 H 8.139329 5.721713 5.872907 4.949942 5.678926 37 H 8.602090 6.501556 6.806652 6.302922 7.046979 38 H 10.085889 8.298499 8.558903 8.276391 8.866781 39 H 8.617461 7.270651 6.970672 7.085672 7.207285 40 H 6.830992 5.126518 4.649506 4.615093 4.773652 41 H 3.850617 3.808926 2.735909 3.877730 3.826518 42 H 5.347969 6.092028 5.429414 6.175792 6.119888 43 H 4.909740 5.041606 4.687471 5.084968 5.407198 44 H 2.750823 1.091679 2.187204 2.820508 4.242217 45 H 3.314890 1.091709 2.179467 2.760033 4.183188 46 H 5.977162 4.191801 2.764450 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787795 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764880 10.338644 6.787226 27 C 4.890997 7.260244 6.598827 10.626960 7.436416 28 C 6.141500 8.544424 7.948745 11.976799 8.818224 29 C 6.575619 8.973488 8.566963 12.993192 9.585392 30 C 5.852706 8.172982 7.947435 12.766187 9.097026 31 C 4.503403 6.807088 6.584408 11.502303 7.754227 32 H 6.765169 7.987409 7.079931 8.921700 7.171894 33 H 5.695445 7.607661 7.195564 11.282160 8.062636 34 H 2.528596 4.285033 3.268252 7.144367 3.860613 35 H 2.120205 4.255057 4.326945 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817167 2.738429 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772194 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354898 9.899627 7.007735 42 H 7.641419 10.040514 9.645605 14.019808 10.659512 43 H 6.483964 8.708276 8.626723 13.635170 9.850058 44 H 3.354167 5.081536 4.947942 9.821569 6.066597 45 H 2.562938 3.917217 3.497392 8.054335 4.422362 46 H 2.755917 4.794819 4.180329 8.563322 5.076347 47 H 2.696833 4.495063 4.398516 9.429380 5.584024 48 H 3.437351 5.711755 5.402551 10.237555 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043967 9.095293 9.064658 7.974343 6.757398 27 C 8.753688 9.675555 9.449539 8.246403 7.150937 28 C 10.135472 11.061959 10.819594 9.598906 8.523078 29 C 10.860851 11.886307 11.773400 10.611634 9.455961 30 C 10.304099 11.426241 11.474088 10.408331 9.168031 31 C 8.939526 10.082252 10.184387 9.166565 7.897614 32 H 7.961457 8.409797 8.122321 7.342211 6.833001 33 H 9.074338 10.042584 10.102557 9.204851 8.143732 34 H 5.179017 6.061205 5.892626 4.777446 3.602348 35 H 6.795755 8.068046 8.396392 7.547400 6.171040 36 H 2.926241 4.245355 5.259351 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153974 8.794081 7.535905 6.541447 42 H 11.940590 12.956665 12.818191 11.637403 10.501596 43 H 11.006184 12.180318 12.314496 11.298479 10.026343 44 H 7.009795 8.170405 8.493575 7.737322 6.503326 45 H 5.354441 6.448451 6.740260 6.029054 4.845174 46 H 6.433726 7.419220 7.289205 6.132028 4.900390 47 H 6.785134 7.937620 8.078452 7.110147 5.798187 48 H 7.830434 8.931643 8.923156 7.811621 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559453 5.489721 6.288513 7.070872 7.125294 33 H 3.023675 3.474719 3.842821 3.850814 3.438830 34 H 3.200933 3.614589 5.000958 5.882758 5.640111 35 H 2.739618 4.020369 4.968547 5.018164 4.061894 36 H 7.288560 8.333957 9.611410 10.006652 9.159542 37 H 8.325738 9.173670 10.536559 11.145114 10.464828 38 H 10.067701 10.692648 12.078845 12.871378 12.364733 39 H 8.216003 8.306833 9.612536 10.720263 10.656628 40 H 5.950254 6.228676 7.581888 8.567268 8.372369 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970372 4.894571 4.944684 4.015151 45 H 3.456324 4.470863 5.686728 6.108035 5.410788 46 H 3.350504 3.703018 4.814129 5.530161 5.300868 47 H 4.011210 4.738132 5.668119 6.001981 5.446024 48 H 2.670072 3.182464 3.949126 4.294576 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992462 4.162024 0.000000 34 H 4.436630 4.862879 4.853640 0.000000 35 H 2.791646 7.124065 4.752215 3.541858 0.000000 36 H 7.798272 8.806788 8.537940 5.323979 5.198300 37 H 9.082751 8.425488 9.242993 5.706006 6.799967 38 H 11.007762 9.174119 10.884065 7.083638 8.937505 39 H 9.486292 7.381341 9.486288 5.055294 8.092461 40 H 7.157364 6.448708 7.553580 2.814688 5.629190 41 H 3.371398 5.128033 4.042768 3.179068 4.515194 42 H 3.388391 7.834738 4.611948 6.934997 6.025917 43 H 2.133653 7.924412 3.976070 6.558097 4.528856 44 H 2.785120 5.162858 2.717446 3.615221 2.595564 45 H 4.093635 4.587898 3.808334 2.507210 3.089913 46 H 4.294059 7.284421 6.152553 2.665246 3.062199 47 H 4.448212 8.523814 6.767989 3.942093 2.518464 48 H 3.120807 7.771666 5.644172 3.757210 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712566 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879632 10.194095 7.491479 5.571809 42 H 11.069003 12.228256 13.945833 11.707575 9.593797 43 H 9.642455 11.080582 13.085175 11.601528 9.275517 44 H 5.970057 7.005042 8.972199 8.267481 6.075614 45 H 4.825239 5.458143 7.269050 6.604332 4.537443 46 H 5.807185 6.869186 8.447696 6.360250 4.012940 47 H 5.387685 6.975031 8.873110 7.526473 5.129225 48 H 6.709981 8.108907 9.924250 8.078619 5.685052 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941252 4.488304 0.000000 45 H 4.550864 7.162896 6.057592 1.779488 0.000000 46 H 3.532094 6.495030 6.137273 4.755937 4.368286 47 H 4.903766 6.924691 6.030567 4.929584 4.843700 48 H 3.521079 5.198994 4.637159 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723254 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2249059879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000019 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000016 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3026 2459. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000004430 -0.000002171 2 9 -0.000001288 -0.000001862 -0.000000535 3 9 0.000001843 0.000004367 0.000001576 4 8 0.000000643 0.000001292 0.000000545 5 7 -0.000002672 0.000000820 0.000001589 6 7 -0.000003218 0.000002276 0.000001910 7 7 -0.000003964 0.000003320 0.000002708 8 7 0.000000743 -0.000001202 -0.000000834 9 7 0.000001246 0.000001598 0.000000405 10 6 -0.000003892 0.000003055 0.000002803 11 6 -0.000003612 0.000001927 0.000002057 12 6 -0.000001977 -0.000000304 0.000000429 13 6 0.000000061 -0.000000069 -0.000000010 14 6 0.000000890 -0.000001648 -0.000001032 15 6 0.000002927 -0.000001215 -0.000001502 16 6 0.000000749 -0.000002194 -0.000001221 17 6 0.000000097 -0.000003865 -0.000001897 18 6 0.000000463 -0.000002350 -0.000001328 19 6 0.000001085 0.000001031 0.000000145 20 6 0.000000632 -0.000001433 -0.000000887 21 6 -0.000000121 -0.000002239 -0.000001073 22 6 0.000000034 -0.000001447 -0.000000721 23 6 0.000000972 0.000000147 -0.000000219 24 6 0.000001686 0.000001010 -0.000000014 25 6 0.000001493 0.000000202 -0.000000361 26 6 0.000000248 0.000000529 0.000000221 27 6 0.000001038 0.000002252 0.000000739 28 6 0.000001288 0.000002806 0.000001010 29 6 0.000000592 0.000001798 0.000000708 30 6 -0.000000251 0.000000299 0.000000100 31 6 -0.000000393 -0.000000352 -0.000000017 32 1 -0.000004090 0.000004273 0.000003297 33 1 -0.000003580 0.000001370 0.000001653 34 1 0.000000703 0.000000908 0.000000166 35 1 0.000000315 -0.000002518 -0.000001319 36 1 -0.000000247 -0.000004931 -0.000002331 37 1 -0.000000901 -0.000003488 -0.000001424 38 1 -0.000000562 -0.000002089 -0.000000846 39 1 0.000002374 0.000002216 0.000000366 40 1 0.000002076 0.000000782 -0.000000214 41 1 0.000001468 0.000003075 0.000001010 42 1 0.000000702 0.000002329 0.000000926 43 1 -0.000000782 -0.000000569 -0.000000070 44 1 -0.000002691 -0.000001296 0.000000197 45 1 -0.000002166 -0.000000862 0.000000179 46 1 0.000003453 -0.000000205 -0.000001162 47 1 0.000003537 -0.000002313 -0.000002205 48 1 0.000003143 -0.000000802 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000052 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 3.50D-11 DEPred=-2.84D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.13993554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00000 -0.00000 3.12137 D3 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 0.00000 0.00000 -0.00000 -0.00000 -3.10958 D5 1.16886 0.00000 0.00000 -0.00001 -0.00001 1.16885 D6 -0.95556 -0.00000 0.00000 -0.00001 -0.00001 -0.95556 D7 -3.05165 0.00000 0.00000 -0.00001 -0.00001 -3.05166 D8 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 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-3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.454463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964139 7.929871 6.648856 2 9 0 -2.037569 10.789953 2.893235 3 9 0 2.327121 9.578274 -0.075653 4 8 0 1.106908 8.410583 4.411561 5 7 0 1.141277 11.148644 5.066006 6 7 0 2.166205 10.869273 5.895530 7 7 0 2.746675 12.497916 4.439424 8 7 0 -0.478325 7.356346 6.487913 9 7 0 3.707301 4.247130 12.059658 10 6 0 3.101891 11.703039 5.483631 11 6 0 1.508057 12.114872 4.202014 12 6 0 -0.087008 10.386176 5.128832 13 6 0 -0.047957 9.169271 4.169087 14 6 0 -1.328005 8.296897 4.356257 15 6 0 -1.292907 7.067530 3.438552 16 6 0 -1.457421 7.850990 5.789328 17 6 0 -2.195868 7.247603 8.025625 18 6 0 -0.874426 7.014053 7.765960 19 6 0 2.936655 4.718764 11.336203 20 6 0 0.109127 6.433440 8.698334 21 6 0 -0.140624 6.390720 10.075603 22 6 0 0.781065 5.827116 10.943556 23 6 0 1.976471 5.303365 10.438320 24 6 0 2.241990 5.350278 9.066014 25 6 0 1.311271 5.912933 8.205223 26 6 0 0.046125 9.669476 2.732556 27 6 0 1.161498 9.374752 1.949894 28 6 0 1.245185 9.874597 0.659128 29 6 0 0.256633 10.669374 0.100962 30 6 0 -0.860706 10.970385 0.873283 31 6 0 -0.943758 10.468671 2.161028 32 1 0 4.072738 11.744182 5.955856 33 1 0 0.845947 12.498879 3.437781 34 1 0 1.017181 8.018935 5.297460 35 1 0 -2.197847 8.911707 4.109471 36 1 0 -2.752781 7.038143 8.926537 37 1 0 -1.053559 6.817858 10.477039 38 1 0 0.587986 5.797002 12.009896 39 1 0 3.171717 4.944744 8.683191 40 1 0 1.506394 5.947882 7.139674 41 1 0 1.959964 8.766573 2.354897 42 1 0 0.366798 11.039908 -0.910995 43 1 0 -1.666935 11.587417 0.494325 44 1 0 -0.928725 11.038043 4.887284 45 1 0 -0.183395 10.043577 6.160900 46 1 0 -0.398695 6.477202 3.647624 47 1 0 -2.175115 6.444821 3.602891 48 1 0 -1.273777 7.373842 2.390212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810748 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670118 4.225452 4.794529 0.000000 5 N 5.451638 3.867125 5.505356 2.815396 0.000000 6 N 5.960538 5.166409 6.111268 3.060953 1.347826 7 N 7.639504 5.310068 5.393167 4.404078 2.188708 8 N 2.556190 5.209857 7.475820 2.817022 4.361932 9 N 9.345987 12.642602 13.326356 9.087892 10.155124 10 C 7.238181 5.827343 6.001711 3.996193 2.079849 11 C 6.595590 4.004968 5.040201 3.731834 1.347073 12 C 4.076984 2.994264 5.793736 2.417205 1.447061 13 C 4.023617 2.865827 4.881198 1.402894 2.477227 14 C 2.840362 2.976448 5.885889 2.438193 3.838431 15 C 3.720579 3.835144 5.635430 2.917130 5.022882 16 C 1.736437 4.166705 7.190568 2.964316 4.260393 17 C 1.717912 6.238167 9.566617 5.032128 5.925707 18 C 2.540383 6.273259 8.849634 4.138596 5.333634 19 C 8.191569 11.527617 12.418407 8.057802 9.158718 20 C 3.985553 7.568797 9.580831 4.825048 6.040885 21 C 4.699342 8.633543 10.922374 6.141462 7.026889 22 C 6.073926 9.868238 11.742421 7.031888 7.936877 23 C 6.757825 10.155957 11.355237 6.836137 7.982893 24 C 6.292912 9.274044 10.072402 5.684876 7.129704 25 C 4.976892 7.950929 9.112605 4.546635 6.107066 26 C 5.236920 2.371300 3.619019 2.351410 2.971916 27 C 6.417851 3.623081 2.345834 2.644315 3.585701 28 C 7.574775 4.074994 1.341005 4.030287 4.588526 29 C 7.794432 3.615893 2.347044 4.940280 5.065960 30 C 6.857580 2.344731 3.605648 4.789937 4.649585 31 C 5.537874 1.354906 4.061305 3.675030 3.639866 32 H 8.034106 6.901162 6.642096 4.721639 3.120891 33 H 6.760443 3.395824 4.802919 4.210761 2.135760 34 H 4.205368 4.773923 5.746114 0.972757 3.140708 35 H 2.828371 2.243375 6.199589 3.356156 4.131416 36 H 2.455134 7.140613 10.644111 6.096377 6.853000 37 H 4.420619 8.617419 11.419641 6.632829 7.269958 38 H 6.775505 10.720849 12.782140 8.052005 8.784293 39 H 7.120269 9.737901 9.944862 5.875568 7.462914 40 H 4.914759 7.351026 8.118761 3.696903 5.610823 41 H 6.586726 4.512665 2.588674 2.254840 3.700625 42 H 8.827164 4.507285 2.583996 5.982534 6.027950 43 H 7.275894 2.555011 4.507107 5.755972 5.383200 44 H 4.111786 2.295064 6.112463 3.357627 2.080644 45 H 3.526811 3.830493 6.738975 2.718775 2.043213 46 H 4.207036 4.674915 5.559632 2.566788 5.119149 47 H 3.479345 4.404850 6.604569 3.910223 5.938443 48 H 4.615468 3.536414 4.889424 3.290644 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436790 6.405675 0.000000 9 N 9.177376 11.272366 7.630926 0.000000 10 C 1.319218 1.359549 5.720163 9.959982 0.000000 11 C 2.202878 1.318052 5.640444 11.334929 2.086254 12 C 2.428616 3.600623 3.343666 10.006049 3.468297 13 C 3.282243 4.354644 2.974705 10.029484 4.250829 14 C 4.603909 5.853075 2.480030 10.054716 5.700592 15 C 5.696968 6.841714 3.169473 10.357616 6.707051 16 C 4.717200 6.410194 1.300509 8.887025 5.976542 17 C 6.056524 8.053282 2.307886 7.753946 7.374205 18 C 5.254204 7.365525 1.381110 6.861773 6.557950 19 C 8.247623 10.397926 6.490366 1.157463 9.113726 20 C 5.635947 7.865929 2.466337 5.387514 6.860002 21 C 6.546137 8.797775 3.730683 4.830940 7.734394 22 C 7.268049 9.521918 4.876204 3.507834 8.350060 23 C 7.186951 9.399017 5.083942 2.596179 8.171373 24 C 6.365298 8.529289 4.251003 3.510837 7.343737 25 C 5.534519 7.720338 2.869713 4.834514 6.643697 26 C 3.992324 4.266900 4.441658 11.393019 4.587101 27 C 4.337173 4.297057 5.230353 11.618130 4.655463 28 C 5.409026 4.840136 6.579271 12.950000 5.483283 29 C 6.104379 5.325986 7.232528 14.005811 6.175523 30 C 5.864757 5.297539 6.688166 13.827648 6.123256 31 C 4.876356 4.788342 5.350245 12.582638 5.378720 32 H 2.098565 2.150842 6.344159 9.674489 1.080385 33 H 3.230979 2.148501 6.123940 12.272550 3.147721 34 H 3.130873 4.877360 2.023052 8.196986 4.237133 35 H 5.105587 6.117031 3.321579 10.946896 6.145492 36 H 6.932603 8.954738 3.349820 7.703173 8.239663 37 H 6.911662 9.119080 4.066201 5.637297 8.128153 38 H 8.099641 10.337999 5.836169 3.483491 9.153859 39 H 6.624360 8.674135 4.894678 3.489132 7.477741 40 H 5.118919 7.192537 2.519459 5.651796 6.197574 41 H 4.123102 4.345928 5.001581 10.847163 4.440249 42 H 7.042426 6.034616 8.308231 15.017944 6.986538 43 H 6.661959 5.989388 7.432217 14.714590 6.902770 44 H 3.259391 3.979996 4.039773 10.911104 4.128403 45 H 2.504558 4.191964 2.723074 9.139566 3.742407 46 H 5.560762 6.838807 2.974303 9.622616 6.552434 47 H 6.609011 7.846258 3.468909 10.533260 7.683283 48 H 6.028164 6.827842 4.174231 11.317494 6.888952 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822708 3.914671 2.549686 1.534522 0.000000 16 C 5.430866 2.956595 2.519848 1.506411 2.483349 17 C 7.213138 4.763333 4.814480 3.913881 4.678568 18 C 6.663054 4.352664 4.273817 3.671171 4.347925 19 C 10.374968 8.932724 8.948882 8.928047 9.261684 20 C 7.379198 5.329535 5.293725 4.938771 5.480244 21 C 8.365591 6.359016 6.528083 6.144453 6.770249 22 C 9.247312 7.439731 7.599389 7.344420 7.884483 23 C 9.247029 7.634368 7.638509 7.541371 7.924510 24 C 8.364023 6.803375 6.618796 6.603730 6.863875 25 C 7.384338 5.606181 5.361122 5.240573 5.553016 26 C 3.205700 2.504700 1.524033 2.531524 3.010242 27 C 3.563763 3.561936 2.535709 3.626290 3.682863 28 C 4.199997 4.691983 3.806509 4.772757 4.695395 29 C 4.524837 5.047550 4.346576 5.123208 5.149161 30 C 4.242799 4.364585 3.842772 4.415542 4.690381 31 C 3.589846 3.090094 2.554055 3.111796 3.649894 32 H 3.129051 4.453272 5.177145 6.603826 7.549704 33 H 1.081621 2.862441 3.524225 4.819369 5.837315 34 H 4.268215 2.617537 1.931584 2.542248 3.114036 35 H 4.899240 2.769260 2.166084 1.093398 2.161027 36 H 8.139351 5.721734 5.872914 4.949941 5.678916 37 H 8.602102 6.501572 6.806661 6.302924 7.046980 38 H 10.085882 8.298505 8.558908 8.276393 8.866788 39 H 8.617392 7.270621 6.970657 7.085675 7.207310 40 H 6.830930 5.126487 4.649489 4.615095 4.773678 41 H 3.850606 3.808927 2.735909 3.877729 3.826516 42 H 5.347980 6.092029 5.429414 6.175792 6.119883 43 H 4.909759 5.041607 4.687472 5.084969 5.407194 44 H 2.750829 1.091679 2.187206 2.820514 4.242220 45 H 3.314891 1.091709 2.179466 2.760029 4.183186 46 H 5.977154 4.191802 2.764449 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787796 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456650 2.420234 25 C 4.154308 3.756811 2.486501 3.724372 1.399728 26 C 3.861528 6.237674 5.764880 10.338639 6.787224 27 C 4.890996 7.260246 6.598826 10.626956 7.436413 28 C 6.141499 8.544426 7.948744 11.976795 8.818221 29 C 6.575620 8.973492 8.566963 12.993188 9.585390 30 C 5.852708 8.172989 7.947437 12.766183 9.097025 31 C 4.503405 6.807095 6.584410 11.502298 7.754226 32 H 6.765156 7.987402 7.079903 8.921621 7.171847 33 H 5.695450 7.607683 7.195563 11.282124 8.062622 34 H 2.528596 4.285035 3.268250 7.144363 3.860609 35 H 2.120205 4.255056 4.326944 9.806607 5.702771 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738427 2.724065 4.589789 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772195 4.022553 2.682771 4.600786 2.148847 41 H 4.930733 7.192730 6.354896 9.899624 7.007732 42 H 7.641420 10.040518 9.645605 14.019804 10.659510 43 H 6.483967 8.708285 8.626726 13.635166 9.850058 44 H 3.354178 5.081562 4.947951 9.821558 6.066598 45 H 2.562937 3.917234 3.497393 8.054323 4.422356 46 H 2.755919 4.794814 4.180338 8.563347 5.076364 47 H 2.696832 4.495049 4.398518 9.429400 5.584033 48 H 3.437351 5.711748 5.402555 10.237575 6.526039 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095295 9.064654 7.974333 6.757388 27 C 8.753691 9.675557 9.449536 8.246394 7.150927 28 C 10.135476 11.061961 10.819590 9.598897 8.523069 29 C 10.860854 11.886309 11.773396 10.611625 9.455952 30 C 10.304103 11.426243 11.474084 10.408322 9.168023 31 C 8.939530 10.082254 10.184384 9.166557 7.897607 32 H 7.961425 8.409753 8.122250 7.342121 6.832922 33 H 9.074338 10.042574 10.102527 9.204805 8.143692 34 H 5.179020 6.061206 5.892622 4.777435 3.602335 35 H 6.795754 8.068044 8.396391 7.547400 6.171040 36 H 2.926239 4.245353 5.259350 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153976 8.794078 7.535895 6.541436 42 H 11.940593 12.956667 12.818187 11.637395 10.501587 43 H 11.006188 12.180320 12.314493 11.298471 10.026336 44 H 7.009805 8.170409 8.493567 7.737305 6.503311 45 H 5.354446 6.448452 6.740248 6.029033 4.845153 46 H 6.433739 7.419237 7.289229 6.132057 4.900417 47 H 6.785137 7.937627 8.078470 7.110173 5.798211 48 H 7.830441 8.931654 8.923174 7.811643 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559467 5.489740 6.288540 7.070902 7.125320 33 H 3.023669 3.474702 3.842807 3.850810 3.438839 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020371 4.968551 5.018168 4.061898 36 H 7.288566 8.333959 9.611413 10.006657 9.159552 37 H 8.325746 9.173679 10.536568 11.145122 10.464837 38 H 10.067706 10.692654 12.078851 12.871383 12.364738 39 H 8.215989 8.306818 9.612521 10.720250 10.656615 40 H 5.950239 6.228660 7.581873 8.567255 8.372357 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970369 4.894568 4.944681 4.015148 45 H 3.456323 4.470865 5.686729 6.108035 5.410787 46 H 3.350497 3.703010 4.814119 5.530151 5.300860 47 H 4.011208 4.738131 5.668117 6.001979 5.446022 48 H 2.670070 3.182465 3.949125 4.294572 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418167 0.000000 33 H 2.992472 4.162024 0.000000 34 H 4.436631 4.862857 4.853620 0.000000 35 H 2.791649 7.124064 4.752226 3.541859 0.000000 36 H 7.798282 8.806785 8.537970 5.323981 5.198300 37 H 9.082760 8.425478 9.243012 5.706013 6.799965 38 H 11.007766 9.174086 10.884064 7.083642 8.937503 39 H 9.486280 7.381230 9.486226 5.055279 8.092461 40 H 7.157352 6.448616 7.553527 2.814666 5.629191 41 H 3.371398 5.128048 4.042744 3.179069 4.515195 42 H 3.388392 7.834771 4.611945 6.934998 6.025921 43 H 2.133654 7.924439 3.976087 6.558098 4.528860 44 H 2.785118 5.162858 2.717455 3.615219 2.595568 45 H 4.093633 4.587893 3.808337 2.507206 3.089904 46 H 4.294052 7.284416 6.152541 2.665259 3.062199 47 H 4.448210 8.523810 6.767991 3.942100 2.518465 48 H 3.120801 7.771673 5.644168 3.757223 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957761 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879640 10.194101 7.491464 5.571790 42 H 11.069008 12.228264 13.945839 11.707562 9.593783 43 H 9.642466 11.080591 13.085180 11.601516 9.275507 44 H 5.970088 7.005063 8.972208 8.267456 6.075591 45 H 4.825260 5.458160 7.269057 6.604303 4.537412 46 H 5.807177 6.869193 8.447710 6.360283 4.012974 47 H 5.387666 6.975024 8.873113 7.526506 5.129258 48 H 6.709970 8.108908 9.924259 8.078646 5.685077 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462856 5.941248 4.488302 0.000000 45 H 4.550866 7.162896 6.057590 1.779487 0.000000 46 H 3.532086 6.495019 6.137265 4.755940 4.368288 47 H 4.903764 6.924689 6.030566 4.929589 4.843697 48 H 3.521083 5.198989 4.637151 4.447561 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723257 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2249900803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000015 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000004190 -0.000002073 2 9 -0.000001216 -0.000001916 -0.000000539 3 9 0.000002008 0.000004384 0.000001517 4 8 0.000000830 0.000001236 0.000000264 5 7 -0.000003353 0.000001506 0.000001379 6 7 -0.000002561 0.000001445 0.000001675 7 7 -0.000004241 0.000002943 0.000003057 8 7 0.000000718 -0.000001498 -0.000001072 9 7 0.000001179 0.000001627 0.000000311 10 6 -0.000003759 0.000003881 0.000002781 11 6 -0.000003461 0.000001716 0.000001885 12 6 -0.000002014 -0.000000610 0.000000378 13 6 -0.000000186 0.000000141 0.000000114 14 6 0.000001144 -0.000001585 -0.000000935 15 6 0.000002844 -0.000001149 -0.000001382 16 6 0.000000290 -0.000002316 -0.000001364 17 6 -0.000000128 -0.000003976 -0.000001866 18 6 0.000000436 -0.000002172 -0.000001083 19 6 0.000001332 0.000000863 0.000000396 20 6 0.000000626 -0.000001425 -0.000000803 21 6 -0.000000114 -0.000002187 -0.000001080 22 6 -0.000000040 -0.000001375 -0.000000754 23 6 0.000000850 0.000000178 -0.000000219 24 6 0.000001579 0.000000952 -0.000000172 25 6 0.000001521 0.000000127 -0.000000389 26 6 0.000000282 0.000000681 0.000000287 27 6 0.000001183 0.000002203 0.000000722 28 6 0.000000965 0.000002831 0.000001062 29 6 0.000000687 0.000001835 0.000000639 30 6 -0.000000202 0.000000169 0.000000191 31 6 -0.000000483 -0.000000263 -0.000000075 32 1 -0.000004147 0.000004248 0.000003345 33 1 -0.000003547 0.000001360 0.000001738 34 1 0.000000684 0.000000863 0.000000231 35 1 0.000000316 -0.000002502 -0.000001367 36 1 -0.000000229 -0.000004912 -0.000002299 37 1 -0.000000866 -0.000003381 -0.000001402 38 1 -0.000000528 -0.000002023 -0.000000796 39 1 0.000002408 0.000002144 0.000000350 40 1 0.000002084 0.000000777 -0.000000312 41 1 0.000001514 0.000003085 0.000001051 42 1 0.000000681 0.000002309 0.000000969 43 1 -0.000000794 -0.000000616 -0.000000044 44 1 -0.000002669 -0.000001247 0.000000092 45 1 -0.000002238 -0.000000806 0.000000378 46 1 0.000003500 -0.000000206 -0.000001171 47 1 0.000003555 -0.000002311 -0.000002219 48 1 0.000003177 -0.000000836 -0.000001396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000120 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.77D-11 DEPred=-1.45D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.21574446D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824680D-03 Quartic linear search produced a step of -0.26506. Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83825 0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.269572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964140 7.929866 6.648857 2 9 0 -2.037572 10.789945 2.893226 3 9 0 2.327130 9.578276 -0.075647 4 8 0 1.106907 8.410583 4.411562 5 7 0 1.141275 11.148644 5.066008 6 7 0 2.166203 10.869269 5.895530 7 7 0 2.746670 12.497923 4.439437 8 7 0 -0.478325 7.356347 6.487913 9 7 0 3.707303 4.247121 12.059651 10 6 0 3.101887 11.703041 5.483639 11 6 0 1.508054 12.114877 4.202023 12 6 0 -0.087010 10.386177 5.128830 13 6 0 -0.047958 9.169271 4.169087 14 6 0 -1.328007 8.296898 4.356257 15 6 0 -1.292913 7.067534 3.438549 16 6 0 -1.457423 7.850988 5.789327 17 6 0 -2.195867 7.247601 8.025626 18 6 0 -0.874425 7.014054 7.765961 19 6 0 2.936656 4.718759 11.336200 20 6 0 0.109129 6.433442 8.698334 21 6 0 -0.140615 6.390733 10.075604 22 6 0 0.781073 5.827127 10.943556 23 6 0 1.976473 5.303364 10.438317 24 6 0 2.241986 5.350267 9.066010 25 6 0 1.311268 5.912924 8.205220 26 6 0 0.046126 9.669475 2.732556 27 6 0 1.161503 9.374753 1.949898 28 6 0 1.245191 9.874596 0.659130 29 6 0 0.256638 10.669369 0.100960 30 6 0 -0.860705 10.970376 0.873278 31 6 0 -0.943758 10.468665 2.161024 32 1 0 4.072733 11.744183 5.955865 33 1 0 0.845944 12.498888 3.437791 34 1 0 1.017184 8.018941 5.297464 35 1 0 -2.197847 8.911711 4.109475 36 1 0 -2.752780 7.038139 8.926539 37 1 0 -1.053545 6.817881 10.477042 38 1 0 0.587999 5.797022 12.009897 39 1 0 3.171708 4.944724 8.683185 40 1 0 1.506386 5.947866 7.139669 41 1 0 1.959970 8.766579 2.354904 42 1 0 0.366804 11.039900 -0.910997 43 1 0 -1.666935 11.587404 0.494317 44 1 0 -0.928725 11.038045 4.887276 45 1 0 -0.183404 10.043580 6.160898 46 1 0 -0.398698 6.477208 3.647612 47 1 0 -2.175118 6.444822 3.602893 48 1 0 -1.273791 7.373848 2.390209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810753 0.000000 3 F 8.713997 5.415992 0.000000 4 O 4.670118 4.225453 4.794527 0.000000 5 N 5.451639 3.867133 5.505354 2.815397 0.000000 6 N 5.960538 5.166415 6.111261 3.060949 1.347826 7 N 7.639505 5.310078 5.393174 4.404083 2.188708 8 N 2.556190 5.209857 7.475818 2.817021 4.361930 9 N 9.345986 12.642606 13.326348 9.087891 10.155125 10 C 7.238182 5.827351 6.001710 3.996195 2.079849 11 C 6.595592 4.004979 5.040207 3.731839 1.347073 12 C 4.076987 2.994269 5.793734 2.417206 1.447061 13 C 4.023618 2.865828 4.881198 1.402895 2.477228 14 C 2.840362 2.976445 5.885892 2.438193 3.838431 15 C 3.720577 3.835132 5.635434 2.917133 5.022883 16 C 1.736436 4.166706 7.190569 2.964316 4.260393 17 C 1.717912 6.238171 9.566618 5.032127 5.925706 18 C 2.540383 6.273261 8.849632 4.138594 5.333631 19 C 8.191568 11.527621 12.418400 8.057801 9.158718 20 C 3.985552 7.568799 9.580827 4.825045 6.040880 21 C 4.699343 8.633543 10.922366 6.141456 7.026877 22 C 6.073926 9.868239 11.742412 7.031882 7.936867 23 C 6.757824 10.155960 11.355231 6.836135 7.982891 24 C 6.292910 9.274048 10.072398 5.684877 7.129709 25 C 4.976890 7.950933 9.112603 4.546637 6.107070 26 C 5.236923 2.371300 3.619019 2.351409 2.971918 27 C 6.417854 3.623081 2.345834 2.644313 3.585700 28 C 7.574779 4.074995 1.341005 4.030285 4.588526 29 C 7.794436 3.615893 2.347043 4.940279 5.065964 30 C 6.857584 2.344731 3.605647 4.789936 4.649591 31 C 5.537878 1.354906 4.061304 3.675030 3.639872 32 H 8.034105 6.901171 6.642094 4.721641 3.120891 33 H 6.760448 3.395836 4.802929 4.210769 2.135760 34 H 4.205370 4.773924 5.746112 0.972757 3.140702 35 H 2.828371 2.243371 6.199595 3.356156 4.131412 36 H 2.455135 7.140618 10.644112 6.096376 6.852999 37 H 4.420621 8.617416 11.419631 6.632820 7.269940 38 H 6.775506 10.720849 12.782130 8.051998 8.784280 39 H 7.120267 9.737907 9.944861 5.875573 7.462925 40 H 4.914756 7.351030 8.118762 3.696909 5.610835 41 H 6.586728 4.512665 2.588674 2.254837 3.700620 42 H 8.827169 4.507285 2.583996 5.982533 6.027954 43 H 7.275898 2.555011 4.507107 5.755971 5.383207 44 H 4.111795 2.295067 6.112456 3.357627 2.080643 45 H 3.526810 3.830493 6.738975 2.718780 2.043214 46 H 4.207039 4.674901 5.559624 2.566788 5.119148 47 H 3.479340 4.404842 6.604577 3.910224 5.938443 48 H 4.615465 3.536397 4.889436 3.290654 5.219342 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436785 6.405673 0.000000 9 N 9.177375 11.272365 7.630927 0.000000 10 C 1.319218 1.359549 5.720160 9.959981 0.000000 11 C 2.202878 1.318052 5.640443 11.334929 2.086254 12 C 2.428616 3.600622 3.343666 10.006053 3.468297 13 C 3.282241 4.354648 2.974704 10.029484 4.250830 14 C 4.603906 5.853078 2.480030 10.054716 5.700593 15 C 5.696967 6.841720 3.169477 10.357620 6.707055 16 C 4.717198 6.410195 1.300509 8.887025 5.976543 17 C 6.056521 8.053279 2.307887 7.753945 7.374201 18 C 5.254199 7.365521 1.381110 6.861773 6.557945 19 C 8.247621 10.397924 6.490366 1.157463 9.113724 20 C 5.635939 7.865923 2.466337 5.387514 6.859995 21 C 6.546122 8.797759 3.730682 4.830941 7.734377 22 C 7.268035 9.521904 4.876203 3.507835 8.350044 23 C 7.186947 9.399013 5.083942 2.596179 8.171368 24 C 6.365302 8.529295 4.251004 3.510836 7.343742 25 C 5.534521 7.720344 2.869714 4.834514 6.643702 26 C 3.992323 4.266908 4.441657 11.393018 4.587104 27 C 4.337167 4.297063 5.230352 11.618125 4.655463 28 C 5.409022 4.840144 6.579270 12.949994 5.483285 29 C 6.104379 5.325997 7.232527 14.005808 6.175528 30 C 5.864761 5.297551 6.688165 13.827647 6.123264 31 C 4.876359 4.788352 5.350244 12.582639 5.378727 32 H 2.098565 2.150842 6.344156 9.674487 1.080385 33 H 3.230979 2.148501 6.123942 12.272551 3.147721 34 H 3.130862 4.877357 2.023053 8.196984 4.237127 35 H 5.105582 6.117029 3.321578 10.946895 6.145489 36 H 6.932601 8.954735 3.349821 7.703171 8.239660 37 H 6.911640 9.119056 4.066199 5.637298 8.128129 38 H 8.099624 10.337979 5.836168 3.483493 9.153838 39 H 6.624371 8.674150 4.894680 3.489131 7.477755 40 H 5.118931 7.192552 2.519461 5.651795 6.197589 41 H 4.123090 4.345929 5.001580 10.847156 4.440244 42 H 7.042427 6.034628 8.308230 15.017940 6.986545 43 H 6.661965 5.989401 7.432216 14.714590 6.902780 44 H 3.259393 3.979992 4.039777 10.911112 4.128402 45 H 2.504563 4.191964 2.723075 9.139575 3.742410 46 H 5.560760 6.838811 2.974312 9.622626 6.552436 47 H 6.609008 7.846263 3.468908 10.533258 7.683284 48 H 6.028168 6.827854 4.174236 11.317502 6.888961 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331494 1.550320 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430869 2.956598 2.519849 1.506411 2.483349 17 C 7.213137 4.763335 4.814481 3.913882 4.678571 18 C 6.663051 4.352665 4.273816 3.671172 4.347929 19 C 10.374968 8.932728 8.948881 8.928047 9.261689 20 C 7.379194 5.329535 5.293724 4.938770 5.480249 21 C 8.365578 6.359011 6.528078 6.144452 6.770255 22 C 9.247301 7.439727 7.599385 7.344419 7.884489 23 C 9.247026 7.634370 7.638508 7.541371 7.924515 24 C 8.364029 6.803381 6.618798 6.603730 6.863879 25 C 7.384344 5.606188 5.361124 5.240574 5.553020 26 C 3.205707 2.504699 1.524034 2.531524 3.010241 27 C 3.563768 3.561934 2.535709 3.626293 3.682866 28 C 4.200005 4.691981 3.806509 4.772759 4.695395 29 C 4.524848 5.047550 4.346576 5.123209 5.149157 30 C 4.242811 4.364587 3.842772 4.415541 4.690373 31 C 3.589857 3.090096 2.554056 3.111795 3.649886 32 H 3.129051 4.453272 5.177146 6.603825 7.549708 33 H 1.081621 2.862441 3.524231 4.819374 5.837321 34 H 4.268213 2.617535 1.931585 2.542253 3.114047 35 H 4.899239 2.769254 2.166083 1.093398 2.161027 36 H 8.139350 5.721737 5.872915 4.949942 5.678918 37 H 8.602082 6.501561 6.806654 6.302922 7.046986 38 H 10.085867 8.298498 8.558902 8.276392 8.866795 39 H 8.617405 7.270633 6.970662 7.085677 7.207314 40 H 6.830945 5.126499 4.649494 4.615097 4.773681 41 H 3.850608 3.808923 2.735909 3.877732 3.826525 42 H 5.347990 6.092029 5.429414 6.175793 6.119878 43 H 4.909772 5.041609 4.687472 5.084967 5.407183 44 H 2.750823 1.091679 2.187205 2.820513 4.242217 45 H 3.314890 1.091709 2.179466 2.760025 4.183186 46 H 5.977155 4.191801 2.764445 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787805 4.240592 2.809025 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724373 1.399728 26 C 3.861529 6.237676 5.764880 10.338638 6.787222 27 C 4.890997 7.260247 6.598825 10.626952 7.436409 28 C 6.141501 8.544428 7.948742 11.976791 8.818218 29 C 6.575621 8.973494 8.566963 12.993185 9.585388 30 C 5.852709 8.172992 7.947437 12.766182 9.097024 31 C 4.503406 6.807098 6.584410 11.502299 7.754225 32 H 6.765156 7.987398 7.079897 8.921618 7.171838 33 H 5.695454 7.607685 7.195563 11.282125 8.062620 34 H 2.528599 4.285036 3.268249 7.144362 3.860606 35 H 2.120204 4.255056 4.326943 9.806606 5.702770 36 H 3.490096 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738430 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184629 5.877627 4.636229 2.672975 3.405275 40 H 3.772196 4.022551 2.682771 4.600787 2.148847 41 H 4.930735 7.192730 6.354894 9.899618 7.007727 42 H 7.641421 10.040521 9.645604 14.019800 10.659507 43 H 6.483968 8.708288 8.626726 13.635166 9.850057 44 H 3.354184 5.081570 4.947957 9.821566 6.066603 45 H 2.562937 3.917233 3.497394 8.054331 4.422358 46 H 2.755923 4.794823 4.180348 8.563358 5.076376 47 H 2.696829 4.495048 4.398518 9.429399 5.584034 48 H 3.437352 5.711750 5.402560 10.237584 6.526046 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043965 9.095291 9.064652 7.974334 6.757389 27 C 8.753684 9.675550 9.449532 8.246392 7.150926 28 C 10.135469 11.061954 10.819586 9.598895 8.523067 29 C 10.860849 11.886304 11.773393 10.611624 9.455952 30 C 10.304100 11.426240 11.474083 10.408323 9.168024 31 C 8.939527 10.082251 10.184383 9.166558 7.897608 32 H 7.961406 8.409735 8.122244 7.342125 6.832925 33 H 9.074328 10.042565 10.102526 9.204812 8.143698 34 H 5.179013 6.061201 5.892620 4.777437 3.602337 35 H 6.795751 8.068041 8.396390 7.547400 6.171040 36 H 2.926241 4.245353 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153968 8.794072 7.535892 6.541434 42 H 11.940588 12.956661 12.818183 11.637393 10.501586 43 H 11.006185 12.180318 12.314493 11.298472 10.026337 44 H 7.009805 8.170410 8.493574 7.737315 6.503321 45 H 5.354442 6.448450 6.740255 6.029045 4.845164 46 H 6.433752 7.419249 7.289240 6.132067 4.900427 47 H 6.785139 7.937629 8.078469 7.110170 5.798208 48 H 7.830447 8.931661 8.923182 7.811651 6.529256 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559470 5.489739 6.288541 7.070906 7.125327 33 H 3.023681 3.474712 3.842820 3.850826 3.438856 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739622 4.020375 4.968555 5.018172 4.061899 36 H 7.288568 8.333960 9.611415 10.006661 9.159555 37 H 8.325739 9.173670 10.536559 11.145116 10.464831 38 H 10.067700 10.692645 12.078842 12.871377 12.364734 39 H 8.215992 8.306819 9.612522 10.720251 10.656618 40 H 5.950243 6.228662 7.581875 8.567257 8.372359 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732424 3.970364 4.894562 4.944677 4.015145 45 H 3.456324 4.470865 5.686729 6.108035 5.410787 46 H 3.350487 3.703003 4.814109 5.530137 5.300844 47 H 4.011209 4.738136 5.668122 6.001980 5.446019 48 H 2.670072 3.182476 3.949132 4.294569 3.925141 31 32 33 34 35 31 C 0.000000 32 H 6.418173 0.000000 33 H 2.992487 4.162024 0.000000 34 H 4.436631 4.862849 4.853621 0.000000 35 H 2.791650 7.124060 4.752228 3.541861 0.000000 36 H 7.798286 8.806781 8.537971 5.323982 5.198300 37 H 9.082755 8.425451 9.242995 5.706005 6.799960 38 H 11.007763 9.174062 10.884051 7.083635 8.937500 39 H 9.486284 7.381245 9.486240 5.055284 8.092462 40 H 7.157356 6.448630 7.553541 2.814675 5.629192 41 H 3.371398 5.128042 4.042751 3.179067 4.515200 42 H 3.388392 7.834776 4.611961 6.934997 6.025925 43 H 2.133653 7.924448 3.976104 6.558098 4.528860 44 H 2.785116 5.162857 2.717447 3.615219 2.595563 45 H 4.093633 4.587897 3.808334 2.507208 3.089894 46 H 4.294038 7.284419 6.152544 2.665271 3.062198 47 H 4.448207 8.523811 6.767998 3.942108 2.518468 48 H 3.120791 7.771683 5.644178 3.757239 2.484909 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879630 10.194090 7.491464 5.571792 42 H 11.069012 12.228257 13.945832 11.707562 9.593785 43 H 9.642471 11.080587 13.085177 11.601519 9.275509 44 H 5.970098 7.005059 8.972208 8.267469 6.075605 45 H 4.825260 5.458148 7.269052 6.604320 4.537429 46 H 5.807186 6.869206 8.447724 6.360291 4.012980 47 H 5.387664 6.975029 8.873116 7.526501 5.129252 48 H 6.709971 8.108913 9.924266 8.078655 5.685085 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462850 5.941244 4.488301 0.000000 45 H 4.550866 7.162897 6.057590 1.779488 0.000000 46 H 3.532086 6.495004 6.137247 4.755937 4.368291 47 H 4.903773 6.924689 6.030560 4.929588 4.843695 48 H 3.521102 5.198986 4.637135 4.447556 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368830 0.0723257 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2247410919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000015 0.000000 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3230 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 728 43. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 -0.000004117 -0.000002097 2 9 -0.000001106 -0.000001867 -0.000000551 3 9 0.000002092 0.000004305 0.000001466 4 8 0.000000793 0.000001363 0.000000330 5 7 -0.000002792 0.000001266 0.000001292 6 7 -0.000003134 0.000002094 0.000001878 7 7 -0.000003864 0.000003279 0.000002678 8 7 0.000000824 -0.000001444 -0.000000638 9 7 0.000001337 0.000001613 0.000000578 10 6 -0.000003789 0.000003191 0.000002827 11 6 -0.000003851 0.000001691 0.000002027 12 6 -0.000002122 -0.000000436 0.000000518 13 6 -0.000000044 -0.000000005 -0.000000016 14 6 0.000000782 -0.000001458 -0.000001141 15 6 0.000003010 -0.000001196 -0.000001497 16 6 0.000000753 -0.000002203 -0.000001293 17 6 0.000000150 -0.000004079 -0.000002035 18 6 0.000000521 -0.000002229 -0.000001270 19 6 0.000001004 0.000001010 -0.000000138 20 6 0.000000587 -0.000001485 -0.000000925 21 6 -0.000000196 -0.000002169 -0.000001118 22 6 0.000000107 -0.000001581 -0.000000609 23 6 0.000000880 0.000000200 -0.000000161 24 6 0.000001835 0.000000931 0.000000013 25 6 0.000001358 0.000000212 -0.000000364 26 6 0.000000257 0.000000674 0.000000322 27 6 0.000000996 0.000002305 0.000000761 28 6 0.000001019 0.000002842 0.000001103 29 6 0.000000564 0.000001794 0.000000770 30 6 -0.000000282 0.000000254 0.000000134 31 6 -0.000000399 -0.000000339 0.000000011 32 1 -0.000004082 0.000004267 0.000003349 33 1 -0.000003547 0.000001312 0.000001774 34 1 0.000000577 0.000000759 0.000000263 35 1 0.000000270 -0.000002627 -0.000001388 36 1 -0.000000267 -0.000004914 -0.000002340 37 1 -0.000000875 -0.000003482 -0.000001440 38 1 -0.000000569 -0.000002068 -0.000000879 39 1 0.000002362 0.000002273 0.000000372 40 1 0.000002112 0.000000829 -0.000000207 41 1 0.000001505 0.000003022 0.000000993 42 1 0.000000687 0.000002349 0.000000904 43 1 -0.000000736 -0.000000579 -0.000000062 44 1 -0.000002631 -0.000001374 0.000000195 45 1 -0.000002179 -0.000000795 0.000000216 46 1 0.000003508 -0.000000281 -0.000001108 47 1 0.000003520 -0.000002315 -0.000002226 48 1 0.000003137 -0.000000793 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000083 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 6.82D-12 DEPred=-1.27D-11 R=-5.37D-01 Trust test=-5.37D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.11747250D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 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1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.846036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964134 7.929881 6.648863 2 9 0 -2.037563 10.789955 2.893236 3 9 0 2.327121 9.578263 -0.075653 4 8 0 1.106914 8.410589 4.411566 5 7 0 1.141276 11.148659 5.065995 6 7 0 2.166211 10.869299 5.895513 7 7 0 2.746660 12.497940 4.439396 8 7 0 -0.478320 7.356351 6.487920 9 7 0 3.707286 4.247096 12.059660 10 6 0 3.101888 11.703071 5.483605 11 6 0 1.508044 12.114884 4.201995 12 6 0 -0.087003 10.386183 5.128832 13 6 0 -0.047951 9.169276 4.169091 14 6 0 -1.327999 8.296903 4.356263 15 6 0 -1.292902 7.067534 3.438561 16 6 0 -1.457415 7.850998 5.789335 17 6 0 -2.195866 7.247605 8.025629 18 6 0 -0.874423 7.014055 7.765966 19 6 0 2.936644 4.718736 11.336205 20 6 0 0.109127 6.433435 8.698339 21 6 0 -0.140629 6.390706 10.075607 22 6 0 0.781056 5.827094 10.943559 23 6 0 1.976463 5.303346 10.438323 24 6 0 2.241987 5.350269 9.066018 25 6 0 1.311272 5.912931 8.205228 26 6 0 0.046130 9.669477 2.732558 27 6 0 1.161502 9.374749 1.949896 28 6 0 1.245186 9.874589 0.659128 29 6 0 0.256633 10.669364 0.100960 30 6 0 -0.860704 10.970378 0.873281 31 6 0 -0.943754 10.468669 2.161029 32 1 0 4.072737 11.744225 5.955824 33 1 0 0.845926 12.498883 3.437765 34 1 0 1.017186 8.018940 5.297465 35 1 0 -2.197840 8.911713 4.109477 36 1 0 -2.752781 7.038142 8.926540 37 1 0 -1.053564 6.817843 10.477043 38 1 0 0.587973 5.796973 12.009898 39 1 0 3.171715 4.944738 8.683196 40 1 0 1.506399 5.947888 7.139680 41 1 0 1.959968 8.766572 2.354899 42 1 0 0.366797 11.039893 -0.910999 43 1 0 -1.666933 11.587409 0.494323 44 1 0 -0.928725 11.038045 4.887288 45 1 0 -0.183381 10.043587 6.160902 46 1 0 -0.398689 6.477207 3.647631 47 1 0 -2.175109 6.444823 3.602904 48 1 0 -1.273776 7.373844 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810747 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670119 4.225452 4.794529 0.000000 5 N 5.451641 3.867114 5.505354 2.815401 0.000000 6 N 5.960550 5.166400 6.111260 3.060958 1.347826 7 N 7.639507 5.310049 5.393162 4.404086 2.188708 8 N 2.556190 5.209859 7.475820 2.817025 4.361944 9 N 9.345987 12.642612 13.326366 9.087902 10.155163 10 C 7.238192 5.827328 6.001702 3.996202 2.079849 11 C 6.595588 4.004949 5.040199 3.731839 1.347073 12 C 4.076984 2.994262 5.793738 2.417205 1.447062 13 C 4.023617 2.865827 4.881198 1.402895 2.477227 14 C 2.840361 2.976448 5.885888 2.438193 3.838431 15 C 3.720577 3.835143 5.635427 2.917131 5.022882 16 C 1.736436 4.166705 7.190567 2.964317 4.260397 17 C 1.717912 6.238170 9.566617 5.032131 5.925721 18 C 2.540383 6.273262 8.849635 4.138600 5.333651 19 C 8.191569 11.527626 12.418415 8.057811 9.158755 20 C 3.985553 7.568802 9.580834 4.825053 6.040910 21 C 4.699342 8.633551 10.922380 6.141470 7.026920 22 C 6.073926 9.868247 11.742428 7.031896 7.936912 23 C 6.757824 10.155965 11.355244 6.836145 7.982927 24 C 6.292912 9.274049 10.072405 5.684882 7.129732 25 C 4.976892 7.950932 9.112607 4.546640 6.107088 26 C 5.236919 2.371300 3.619019 2.351410 2.971910 27 C 6.417850 3.623081 2.345834 2.644315 3.585699 28 C 7.574773 4.074994 1.341006 4.030286 4.588522 29 C 7.794430 3.615893 2.347044 4.940280 5.065954 30 C 6.857578 2.344731 3.605648 4.789937 4.649576 31 C 5.537873 1.354906 4.061305 3.675030 3.639857 32 H 8.034120 6.901149 6.642085 4.721649 3.120891 33 H 6.760435 3.395800 4.802923 4.210766 2.135760 34 H 4.205367 4.773922 5.746113 0.972758 3.140719 35 H 2.828370 2.243374 6.199587 3.356156 4.131410 36 H 2.455134 7.140616 10.644111 6.096380 6.853017 37 H 4.420619 8.617428 11.419648 6.632837 7.269989 38 H 6.775504 10.720860 12.782149 8.052015 8.784331 39 H 7.120269 9.737905 9.944865 5.875573 7.462940 40 H 4.914759 7.351025 8.118759 3.696903 5.610838 41 H 6.586725 4.512665 2.588674 2.254840 3.700626 42 H 8.827162 4.507285 2.583996 5.982534 6.027944 43 H 7.275892 2.555012 4.507107 5.755971 5.383189 44 H 4.111778 2.295063 6.112470 3.357627 2.080643 45 H 3.526818 3.830496 6.738974 2.718772 2.043214 46 H 4.207037 4.674913 5.559625 2.566788 5.119151 47 H 3.479342 4.404851 6.604567 3.910223 5.938444 48 H 4.615466 3.536412 4.889423 3.290648 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405691 0.000000 9 N 9.177429 11.272428 7.630927 0.000000 10 C 1.319218 1.359549 5.720185 9.960049 0.000000 11 C 2.202877 1.318052 5.640454 11.334975 2.086254 12 C 2.428616 3.600623 3.343670 10.006068 3.468297 13 C 3.282244 4.354643 2.974707 10.029494 4.250830 14 C 4.603914 5.853074 2.480031 10.054718 5.700595 15 C 5.696973 6.841714 3.169472 10.357611 6.707056 16 C 4.717212 6.410199 1.300509 8.887026 5.976553 17 C 6.056549 8.053300 2.307886 7.753945 7.374230 18 C 5.254233 7.365548 1.381110 6.861773 6.557980 19 C 8.247673 10.397984 6.490366 1.157463 9.113790 20 C 5.635984 7.865964 2.466337 5.387514 6.860044 21 C 6.546181 8.797818 3.730683 4.830940 7.734444 22 C 7.268098 9.521970 4.876205 3.507833 8.350118 23 C 7.186999 9.399069 5.083943 2.596179 8.171432 24 C 6.365339 8.529333 4.251003 3.510838 7.343788 25 C 5.534554 7.720373 2.869712 4.834515 6.643739 26 C 3.992318 4.266891 4.441660 11.393029 4.587093 27 C 4.337166 4.297052 5.230354 11.618140 4.655457 28 C 5.409017 4.840126 6.579272 12.950010 5.483272 29 C 6.104368 5.325969 7.232529 14.005822 6.175507 30 C 5.864746 5.297518 6.688167 13.827658 6.123240 31 C 4.876347 4.788324 5.350247 12.582648 5.378706 32 H 2.098565 2.150842 6.344185 9.674570 1.080385 33 H 3.230979 2.148501 6.123945 12.272589 3.147721 34 H 3.130889 4.877376 2.023054 8.196995 4.237152 35 H 5.105587 6.117022 3.321580 10.946898 6.145489 36 H 6.932631 8.954759 3.349820 7.703171 8.239692 37 H 6.911706 9.119122 4.066202 5.637296 8.128202 38 H 8.099693 10.338055 5.836170 3.483490 9.153921 39 H 6.624398 8.674178 4.894678 3.489133 7.477789 40 H 5.118945 7.192563 2.519458 5.651796 6.197605 41 H 4.123099 4.345931 5.001583 10.847173 4.440249 42 H 7.042415 6.034598 8.308232 15.017955 6.986522 43 H 6.661947 5.989364 7.432218 14.714600 6.902751 44 H 3.259391 3.979995 4.039771 10.911118 4.128402 45 H 2.504560 4.191965 2.723080 9.139581 3.742408 46 H 5.560770 6.838811 2.974303 9.622612 6.552442 47 H 6.609017 7.846257 3.468904 10.533248 7.683288 48 H 6.028167 6.827839 4.174231 11.317491 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331487 1.550320 0.000000 14 C 4.758563 2.549907 1.560318 0.000000 15 C 5.822703 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956596 2.519849 1.506411 2.483349 17 C 7.213150 4.763340 4.814483 3.913881 4.678564 18 C 6.663069 4.352672 4.273821 3.671172 4.347922 19 C 10.375011 8.932741 8.948890 8.928048 9.261679 20 C 7.379223 5.329546 5.293731 4.938771 5.480240 21 C 8.365623 6.359032 6.528091 6.144454 6.770244 22 C 9.247351 7.439749 7.599398 7.344422 7.884478 23 C 9.247067 7.634384 7.638517 7.541372 7.924505 24 C 8.364055 6.803386 6.618802 6.603730 6.863871 25 C 7.384363 5.606190 5.361126 5.240573 5.553013 26 C 3.205691 2.504700 1.524033 2.531523 3.010242 27 C 3.563759 3.561937 2.535709 3.626289 3.682861 28 C 4.199991 4.691984 3.806509 4.772755 4.695392 29 C 4.524825 5.047551 4.346576 5.123206 5.149157 30 C 4.242782 4.364586 3.842772 4.415541 4.690378 31 C 3.589829 3.090094 2.554055 3.111795 3.649893 32 H 3.129051 4.453272 5.177147 6.603831 7.549711 33 H 1.081621 2.862440 3.524221 4.819359 5.837306 34 H 4.268225 2.617538 1.931584 2.542246 3.114034 35 H 4.899229 2.769257 2.166083 1.093398 2.161027 36 H 8.139365 5.721742 5.872918 4.949940 5.678910 37 H 8.602134 6.501589 6.806670 6.302926 7.046975 38 H 10.085925 8.298525 8.558918 8.276395 8.866783 39 H 8.617422 7.270631 6.970661 7.085674 7.207307 40 H 6.830947 5.126490 4.649489 4.615094 4.773676 41 H 3.850609 3.808928 2.735909 3.877728 3.826515 42 H 5.347968 6.092030 5.429414 6.175790 6.119879 43 H 4.909740 5.041607 4.687472 5.084968 5.407190 44 H 2.750828 1.091679 2.187205 2.820508 4.242215 45 H 3.314891 1.091709 2.179466 2.760032 4.183189 46 H 5.977152 4.191801 2.764448 2.162653 1.091702 47 H 6.787791 4.714123 3.502572 2.171484 1.092275 48 H 5.787790 4.240591 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502290 3.722122 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937290 3.764351 2.456650 2.420234 25 C 4.154308 3.756811 2.486501 3.724373 1.399728 26 C 3.861528 6.237676 5.764883 10.338648 6.787229 27 C 4.890995 7.260247 6.598828 10.626965 7.436417 28 C 6.141499 8.544427 7.948745 11.976804 8.818225 29 C 6.575619 8.973492 8.566965 12.993197 9.585394 30 C 5.852707 8.172991 7.947439 12.766192 9.097030 31 C 4.503405 6.807097 6.584412 11.502307 7.754230 32 H 6.765170 7.987432 7.079938 8.921698 7.171895 33 H 5.695445 7.607688 7.195573 11.282160 8.062640 34 H 2.528595 4.285037 3.268253 7.144372 3.860614 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738426 2.724065 4.589789 2.159492 38 H 6.862801 5.072326 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772195 4.022553 2.682771 4.600787 2.148847 41 H 4.930733 7.192732 6.354898 9.899632 7.007736 42 H 7.641419 10.040519 9.645607 14.019813 10.659513 43 H 6.483967 8.708286 8.626728 13.635175 9.850062 44 H 3.354172 5.081561 4.947952 9.821571 6.066603 45 H 2.562942 3.917246 3.497404 8.054337 4.422368 46 H 2.755921 4.794812 4.180336 8.563343 5.076361 47 H 2.696830 4.495040 4.398511 9.429387 5.584024 48 H 3.437351 5.711744 5.402553 10.237572 6.526037 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043978 9.095304 9.064662 7.974338 6.757391 27 C 8.753698 9.675565 9.449543 8.246398 7.150929 28 C 10.135482 11.061969 10.819597 9.598901 8.523071 29 C 10.860861 11.886318 11.773404 10.611629 9.455955 30 C 10.304111 11.426252 11.474092 10.408327 9.168026 31 C 8.939538 10.082263 10.184391 9.166561 7.897609 32 H 7.961484 8.409822 8.122320 7.342181 6.832971 33 H 9.074363 10.042605 10.102558 9.204831 8.143710 34 H 5.179027 6.061215 5.892630 4.777441 3.602339 35 H 6.795756 8.068046 8.396393 7.547401 6.171040 36 H 2.926238 4.245352 5.259350 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346650 9.153985 8.794085 7.535899 6.541438 42 H 11.940600 12.956675 12.818194 11.637399 10.501589 43 H 11.006195 12.180329 12.314501 11.298475 10.026339 44 H 7.009814 8.170421 8.493578 7.737312 6.503315 45 H 5.354463 6.448470 6.740263 6.029042 4.845160 46 H 6.433735 7.419233 7.289224 6.132054 4.900415 47 H 6.785125 7.937614 8.078457 7.110163 5.798202 48 H 7.830437 8.931650 8.923171 7.811641 6.529247 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559460 5.489733 6.288527 7.070885 7.125302 33 H 3.023661 3.474702 3.842805 3.850801 3.438821 34 H 3.200932 3.614590 5.000959 5.882759 5.640111 35 H 2.739619 4.020370 4.968548 5.018166 4.061896 36 H 7.288569 8.333961 9.611414 10.006658 9.159553 37 H 8.325754 9.173686 10.536575 11.145130 10.464845 38 H 10.067716 10.692664 12.078861 12.871394 12.364749 39 H 8.215993 8.306821 9.612524 10.720253 10.656618 40 H 5.950238 6.228659 7.581871 8.567253 8.372356 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970375 4.894575 4.944688 4.015153 45 H 3.456324 4.470864 5.686729 6.108036 5.410789 46 H 3.350493 3.703005 4.814113 5.530145 5.300854 47 H 4.011208 4.738130 5.668115 6.001977 5.446021 48 H 2.670071 3.182466 3.949124 4.294568 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992453 4.162024 0.000000 34 H 4.436630 4.862877 4.853627 0.000000 35 H 2.791648 7.124063 4.752210 3.541857 0.000000 36 H 7.798284 8.806820 8.537976 5.323984 5.198300 37 H 9.082768 8.425534 9.243036 5.706021 6.799967 38 H 11.007777 9.174159 10.884099 7.083652 8.937506 39 H 9.486283 7.381289 9.486251 5.055284 8.092461 40 H 7.157351 6.448653 7.553538 2.814666 5.629190 41 H 3.371398 5.128047 4.042751 3.179070 4.515194 42 H 3.388392 7.834752 4.611937 6.934997 6.025919 43 H 2.133654 7.924419 3.976065 6.558097 4.528858 44 H 2.785122 5.162857 2.717454 3.615219 2.595560 45 H 4.093634 4.587894 3.808337 2.507205 3.089907 46 H 4.294048 7.284427 6.152535 2.665257 3.062199 47 H 4.448210 8.523818 6.767980 3.942097 2.518467 48 H 3.120799 7.771677 5.644157 3.757224 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288181 4.957761 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879648 10.194110 7.491467 5.571789 42 H 11.069009 12.228272 13.945849 11.707564 9.593782 43 H 9.642468 11.080600 13.085191 11.601519 9.275506 44 H 5.970088 7.005073 8.972222 8.267461 6.075590 45 H 4.825274 5.458179 7.269076 6.604309 4.537413 46 H 5.807175 6.869190 8.447706 6.360280 4.012972 47 H 5.387655 6.975012 8.873099 7.526497 5.129253 48 H 6.709965 8.108905 9.924255 8.078645 5.685077 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941256 4.488307 0.000000 45 H 4.550865 7.162898 6.057593 1.779487 0.000000 46 H 3.532082 6.495012 6.137260 4.755936 4.368289 47 H 4.903763 6.924686 6.030564 4.929584 4.843700 48 H 3.521085 5.198985 4.637147 4.447558 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242453949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000034 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3590 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3270 2987. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000004535 -0.000002095 2 9 -0.000001306 -0.000001855 -0.000000542 3 9 0.000001861 0.000004416 0.000001587 4 8 0.000000668 0.000001152 0.000000613 5 7 -0.000002953 0.000000959 0.000001461 6 7 -0.000002841 0.000001875 0.000001792 7 7 -0.000004159 0.000002928 0.000002811 8 7 0.000000755 -0.000001344 -0.000001203 9 7 0.000001190 0.000001673 0.000000197 10 6 -0.000003802 0.000003501 0.000002868 11 6 -0.000003594 0.000002182 0.000002166 12 6 -0.000001796 -0.000000468 0.000000326 13 6 -0.000000155 0.000000203 0.000000085 14 6 0.000001142 -0.000001440 -0.000000933 15 6 0.000002907 -0.000001227 -0.000001330 16 6 0.000000468 -0.000002392 -0.000001286 17 6 -0.000000126 -0.000003797 -0.000001776 18 6 0.000000333 -0.000002257 -0.000001234 19 6 0.000001313 0.000000834 0.000000584 20 6 0.000000590 -0.000001403 -0.000000803 21 6 -0.000000107 -0.000002282 -0.000001003 22 6 -0.000000118 -0.000001262 -0.000000785 23 6 0.000000948 0.000000174 -0.000000295 24 6 0.000001524 0.000001005 -0.000000196 25 6 0.000001629 0.000000117 -0.000000405 26 6 0.000000221 0.000000619 0.000000163 27 6 0.000001105 0.000002166 0.000000774 28 6 0.000001204 0.000002781 0.000000954 29 6 0.000000626 0.000001893 0.000000668 30 6 -0.000000196 0.000000198 0.000000214 31 6 -0.000000436 -0.000000376 -0.000000137 32 1 -0.000004111 0.000004238 0.000003303 33 1 -0.000003545 0.000001406 0.000001640 34 1 0.000000798 0.000000920 0.000000082 35 1 0.000000254 -0.000002581 -0.000001364 36 1 -0.000000201 -0.000004885 -0.000002310 37 1 -0.000000863 -0.000003407 -0.000001396 38 1 -0.000000528 -0.000002036 -0.000000774 39 1 0.000002431 0.000002141 0.000000346 40 1 0.000002063 0.000000754 -0.000000296 41 1 0.000001503 0.000003089 0.000001056 42 1 0.000000705 0.000002315 0.000000958 43 1 -0.000000799 -0.000000599 -0.000000043 44 1 -0.000002735 -0.000001258 0.000000073 45 1 -0.000002231 -0.000000852 0.000000303 46 1 0.000003447 -0.000000169 -0.000001179 47 1 0.000003536 -0.000002304 -0.000002203 48 1 0.000003186 -0.000000809 -0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004885 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000097 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -1.32D-11 DEPred=-1.85D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.94674507D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93630 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98738 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12136 0.00000 0.00000 0.00002 0.00002 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10958 D5 1.16886 -0.00000 0.00000 -0.00000 -0.00000 1.16886 D6 -0.95556 0.00000 0.00000 -0.00000 -0.00000 -0.95556 D7 -3.05166 0.00000 0.00000 -0.00000 -0.00000 -3.05166 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D11 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D12 -3.07273 0.00000 0.00000 0.00000 0.00000 -3.07273 D13 0.07424 -0.00000 0.00000 -0.00000 -0.00000 0.07424 D14 -1.58703 0.00000 0.00000 0.00002 0.00002 -1.58701 D15 2.55854 0.00000 0.00000 0.00003 0.00003 2.55857 D16 0.50385 0.00000 0.00000 0.00003 0.00003 0.50388 D17 1.46809 0.00000 0.00000 0.00002 0.00002 1.46811 D18 -0.66952 0.00000 0.00000 0.00002 0.00002 -0.66949 D19 -2.72421 0.00000 0.00000 0.00003 0.00003 -2.72418 D20 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00373 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D23 -3.13692 -0.00000 0.00000 0.00000 0.00000 -3.13691 D24 0.00720 -0.00000 0.00000 -0.00001 -0.00001 0.00719 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12773 -0.00000 0.00000 -0.00002 -0.00002 -3.12774 D28 0.01187 0.00000 0.00000 0.00000 0.00000 0.01187 D29 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 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0.00000 -3.13893 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D87 -3.11416 0.00000 0.00000 0.00000 0.00000 -3.11416 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D90 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D91 0.00863 0.00000 0.00000 0.00000 0.00000 0.00863 D92 -3.12941 0.00000 0.00000 0.00000 0.00000 -3.12941 D93 3.13953 0.00000 0.00000 -0.00000 -0.00000 3.13953 D94 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00562 0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D97 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D98 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 0.00000 0.00000 -0.00000 -0.00000 0.00384 D101 -3.10694 0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 -0.00000 0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.066889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964130 7.929900 6.648865 2 9 0 -2.037574 10.789937 2.893223 3 9 0 2.327138 9.578289 -0.075642 4 8 0 1.106912 8.410588 4.411565 5 7 0 1.141262 11.148653 5.066009 6 7 0 2.166199 10.869276 5.895521 7 7 0 2.746648 12.497942 4.439434 8 7 0 -0.478325 7.356336 6.487910 9 7 0 3.707295 4.247093 12.059642 10 6 0 3.101876 11.703056 5.483629 11 6 0 1.508030 12.114895 4.202029 12 6 0 -0.087017 10.386177 5.128830 13 6 0 -0.047956 9.169271 4.169087 14 6 0 -1.327999 8.296891 4.356255 15 6 0 -1.292888 7.067520 3.438556 16 6 0 -1.457419 7.850988 5.789327 17 6 0 -2.195860 7.247634 8.025635 18 6 0 -0.874423 7.014061 7.765963 19 6 0 2.936649 4.718736 11.336193 20 6 0 0.109128 6.433440 8.698334 21 6 0 -0.140606 6.390751 10.075607 22 6 0 0.781081 5.827138 10.943557 23 6 0 1.976467 5.303348 10.438313 24 6 0 2.241968 5.350231 9.066003 25 6 0 1.311252 5.912895 8.205215 26 6 0 0.046129 9.669475 2.732556 27 6 0 1.161509 9.374759 1.949900 28 6 0 1.245196 9.874603 0.659132 29 6 0 0.256639 10.669370 0.100960 30 6 0 -0.860706 10.970372 0.873276 31 6 0 -0.943758 10.468660 2.161022 32 1 0 4.072726 11.744198 5.955847 33 1 0 0.845913 12.498910 3.437805 34 1 0 1.017185 8.018939 5.297463 35 1 0 -2.197844 8.911693 4.109461 36 1 0 -2.752770 7.038190 8.926554 37 1 0 -1.053524 6.817921 10.477048 38 1 0 0.588016 5.797049 12.009901 39 1 0 3.171680 4.944667 8.683175 40 1 0 1.506361 5.947822 7.139663 41 1 0 1.959978 8.766590 2.354907 42 1 0 0.366806 11.039902 -0.910997 43 1 0 -1.666939 11.587396 0.494314 44 1 0 -0.928736 11.038039 4.887275 45 1 0 -0.183409 10.043581 6.160899 46 1 0 -0.398675 6.477197 3.647638 47 1 0 -2.175095 6.444807 3.602891 48 1 0 -1.273750 7.373826 2.390214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810734 0.000000 3 F 8.713995 5.415992 0.000000 4 O 4.670112 4.225453 4.794529 0.000000 5 N 5.451610 3.867128 5.505354 2.815400 0.000000 6 N 5.960514 5.166410 6.111247 3.060941 1.347827 7 N 7.639475 5.310069 5.393169 4.404086 2.188708 8 N 2.556189 5.209860 7.475822 2.817026 4.361942 9 N 9.345987 12.642609 13.326350 9.087891 10.155144 10 C 7.238156 5.827344 6.001696 3.996192 2.079850 11 C 6.595560 4.004971 5.040216 3.731849 1.347073 12 C 4.076958 2.994267 5.793734 2.417206 1.447061 13 C 4.023607 2.865828 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885892 2.438191 3.838431 15 C 3.720596 3.835145 5.635437 2.917125 5.022882 16 C 1.736436 4.166703 7.190571 2.964316 4.260390 17 C 1.717912 6.238158 9.566618 5.032124 5.925684 18 C 2.540382 6.273257 8.849635 4.138594 5.333628 19 C 8.191569 11.527624 12.418404 8.057803 9.158737 20 C 3.985552 7.568798 9.580830 4.825047 6.040887 21 C 4.699343 8.633537 10.922363 6.141451 7.026869 22 C 6.073927 9.868235 11.742410 7.031878 7.936865 23 C 6.757824 10.155962 11.355235 6.836137 7.982907 24 C 6.292909 9.274055 10.072409 5.684887 7.129741 25 C 4.976889 7.950939 9.112614 4.546648 6.107100 26 C 5.236913 2.371301 3.619019 2.351410 2.971917 27 C 6.417849 3.623081 2.345834 2.644315 3.585700 28 C 7.574773 4.074994 1.341006 4.030287 4.588525 29 C 7.794428 3.615894 2.347043 4.940280 5.065963 30 C 6.857572 2.344731 3.605647 4.789937 4.649588 31 C 5.537864 1.354906 4.061304 3.675031 3.639870 32 H 8.034083 6.901163 6.642071 4.721633 3.120892 33 H 6.760414 3.395830 4.802954 4.210785 2.135761 34 H 4.205363 4.773925 5.746113 0.972757 3.140713 35 H 2.828371 2.243372 6.199589 3.356156 4.131416 36 H 2.455135 7.140601 10.644112 6.096372 6.852970 37 H 4.420622 8.617405 11.419623 6.632809 7.269916 38 H 6.775507 10.720842 12.782123 8.051990 8.784269 39 H 7.120266 9.737918 9.944877 5.875587 7.462970 40 H 4.914753 7.351041 8.118780 3.696930 5.610880 41 H 6.586727 4.512665 2.588674 2.254840 3.700621 42 H 8.827161 4.507285 2.583996 5.982534 6.027952 43 H 7.275884 2.555010 4.507107 5.755971 5.383204 44 H 4.111759 2.295064 6.112457 3.357627 2.080642 45 H 3.526778 3.830493 6.738976 2.718780 2.043214 46 H 4.207050 4.674918 5.559644 2.566783 5.119148 47 H 3.479373 4.404849 6.604576 3.910219 5.938443 48 H 4.615486 3.536418 4.889428 3.290636 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436798 6.405687 0.000000 9 N 9.177400 11.272397 7.630925 0.000000 10 C 1.319218 1.359549 5.720175 9.960013 0.000000 11 C 2.202878 1.318052 5.640456 11.334954 2.086254 12 C 2.428617 3.600622 3.343674 10.006063 3.468298 13 C 3.282235 4.354646 2.974709 10.029486 4.250826 14 C 4.603903 5.853076 2.480029 10.054711 5.700590 15 C 5.696956 6.841717 3.169461 10.357594 6.707047 16 C 4.717197 6.410193 1.300509 8.887023 5.976541 17 C 6.056504 8.053258 2.307887 7.753947 7.374184 18 C 5.254200 7.365521 1.381110 6.861773 6.557948 19 C 8.247645 10.397953 6.490365 1.157463 9.113755 20 C 5.635951 7.865935 2.466336 5.387515 6.860009 21 C 6.546117 8.797753 3.730681 4.830942 7.734374 22 C 7.268038 9.521906 4.876202 3.507836 8.350049 23 C 7.186968 9.399038 5.083941 2.596180 8.171396 24 C 6.365340 8.529339 4.251002 3.510836 7.343789 25 C 5.534558 7.720383 2.869712 4.834514 6.643743 26 C 3.992313 4.266903 4.441661 11.393020 4.587096 27 C 4.337154 4.297059 5.230356 11.618127 4.655452 28 C 5.409009 4.840139 6.579273 12.949997 5.483272 29 C 6.104368 5.325990 7.232530 14.005811 6.175516 30 C 5.864752 5.297543 6.688168 13.827650 6.123254 31 C 4.876352 4.788345 5.350247 12.582642 5.378718 32 H 2.098565 2.150842 6.344170 9.674526 1.080385 33 H 3.230980 2.148501 6.123955 12.272574 3.147721 34 H 3.130867 4.877369 2.023056 8.196985 4.237135 35 H 5.105586 6.117031 3.321580 10.946896 6.145492 36 H 6.932578 8.954705 3.349821 7.703175 8.239635 37 H 6.911620 9.119031 4.066199 5.637300 8.128107 38 H 8.099617 10.337970 5.836167 3.483495 9.153832 39 H 6.624424 8.674212 4.894678 3.489129 7.477820 40 H 5.118982 7.192608 2.519459 5.651795 6.197647 41 H 4.123077 4.345928 5.001585 10.847158 4.440233 42 H 7.042415 6.034620 8.308233 15.017943 6.986532 43 H 6.661957 5.989392 7.432218 14.714593 6.902770 44 H 3.259396 3.979990 4.039782 10.911122 4.128403 45 H 2.504567 4.191965 2.723086 9.139586 3.742413 46 H 5.560747 6.838813 2.974285 9.622586 6.552428 47 H 6.609002 7.846261 3.468897 10.533238 7.683279 48 H 6.028150 6.827845 4.174221 11.317469 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758572 2.549907 1.560318 0.000000 15 C 5.822717 3.914669 2.549685 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483348 17 C 7.213113 4.763313 4.814473 3.913883 4.678579 18 C 6.663049 4.352659 4.273815 3.671171 4.347922 19 C 10.374991 8.932737 8.948885 8.928043 9.261665 20 C 7.379202 5.329536 5.293725 4.938768 5.480235 21 C 8.365569 6.359002 6.528073 6.144450 6.770245 22 C 9.247300 7.439723 7.599381 7.344416 7.884475 23 C 9.247046 7.634378 7.638510 7.541368 7.924493 24 C 8.364066 6.803400 6.618807 6.603726 6.863851 25 C 7.384377 5.606206 5.361134 5.240570 5.552994 26 C 3.205711 2.504699 1.524034 2.531524 3.010245 27 C 3.563777 3.561935 2.535710 3.626292 3.682868 28 C 4.200013 4.691982 3.806510 4.772758 4.695400 29 C 4.524852 5.047551 4.346577 5.123209 5.149166 30 C 4.242810 4.364587 3.842772 4.415542 4.690384 31 C 3.589856 3.090096 2.554056 3.111795 3.649896 32 H 3.129051 4.453273 5.177140 6.603822 7.549695 33 H 1.081621 2.862441 3.524240 4.819379 5.837335 34 H 4.268228 2.617540 1.931585 2.542247 3.114029 35 H 4.899242 2.769261 2.166084 1.093398 2.161026 36 H 8.139318 5.721710 5.872905 4.949943 5.678929 37 H 8.602056 6.501540 6.806643 6.302920 7.046983 38 H 10.085855 8.298488 8.558896 8.276389 8.866783 39 H 8.617458 7.270660 6.970675 7.085672 7.207281 40 H 6.830995 5.126528 4.649511 4.615093 4.773647 41 H 3.850619 3.808924 2.735910 3.877732 3.826523 42 H 5.347994 6.092030 5.429415 6.175793 6.119887 43 H 4.909769 5.041609 4.687472 5.084967 5.407195 44 H 2.750819 1.091680 2.187203 2.820512 4.242218 45 H 3.314888 1.091709 2.179467 2.760027 4.183184 46 H 5.977166 4.191799 2.764449 2.162652 1.091702 47 H 6.787804 4.714123 3.502572 2.171484 1.092275 48 H 5.787807 4.240591 2.809019 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230058 0.000000 21 C 4.715770 3.026665 2.502291 3.722124 1.400382 22 C 5.972683 4.403891 3.774465 2.455441 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724373 1.399728 26 C 3.861528 6.237670 5.764879 10.338641 6.787224 27 C 4.890998 7.260245 6.598826 10.626956 7.436413 28 C 6.141501 8.544425 7.948743 11.976794 8.818221 29 C 6.575620 8.973489 8.566963 12.993189 9.585390 30 C 5.852707 8.172984 7.947435 12.766186 9.097025 31 C 4.503404 6.807089 6.584408 11.502302 7.754226 32 H 6.765155 7.987383 7.079901 8.921654 7.171855 33 H 5.695452 7.607659 7.195560 11.282146 8.062627 34 H 2.528597 4.285031 3.268249 7.144364 3.860608 35 H 2.120205 4.255058 4.326945 9.806608 5.702772 36 H 3.490096 1.079662 2.208108 6.599675 2.933984 37 H 4.817167 2.738432 2.724065 4.589791 2.159492 38 H 6.862799 5.072330 4.650898 2.670714 3.405995 39 H 6.184627 5.877626 4.636228 2.672974 3.405275 40 H 3.772193 4.022549 2.682769 4.600787 2.148847 41 H 4.930737 7.192731 6.354897 9.899622 7.007732 42 H 7.641421 10.040516 9.645604 14.019804 10.659509 43 H 6.483965 8.708278 8.626723 13.635170 9.850057 44 H 3.354176 5.081544 4.947949 9.821575 6.066602 45 H 2.562933 3.917208 3.497388 8.054341 4.422360 46 H 2.755916 4.794821 4.180330 8.563320 5.076348 47 H 2.696833 4.495068 4.398519 9.429380 5.584026 48 H 3.437352 5.711758 5.402552 10.237554 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043961 9.095288 9.064655 7.974343 6.757398 27 C 8.753681 9.675547 9.449535 8.246402 7.150937 28 C 10.135466 11.061951 10.819589 9.598905 8.523078 29 C 10.860845 11.886301 11.773396 10.611633 9.455961 30 C 10.304095 11.426237 11.474086 10.408331 9.168032 31 C 8.939522 10.082248 10.184386 9.166566 7.897616 32 H 7.961406 8.409743 8.122275 7.342177 6.832971 33 H 9.074318 10.042563 10.102543 9.204847 8.143730 34 H 5.179009 6.061197 5.892622 4.777446 3.602348 35 H 6.795754 8.068044 8.396391 7.547400 6.171040 36 H 2.926244 4.245356 5.259351 5.274093 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346632 9.153966 8.794076 7.535903 6.541446 42 H 11.940584 12.956658 12.818187 11.637402 10.501595 43 H 11.006180 12.180314 12.314495 11.298479 10.026344 44 H 7.009795 8.170405 8.493580 7.737331 6.503335 45 H 5.354432 6.448446 6.740263 6.029064 4.845184 46 H 6.433728 7.419221 7.289204 6.132025 4.900387 47 H 6.785140 7.937624 8.078453 7.110143 5.798184 48 H 7.830435 8.931644 8.923155 7.811618 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559458 5.489722 6.288521 7.070889 7.125313 33 H 3.023696 3.474735 3.842843 3.850843 3.438865 34 H 3.200933 3.614590 5.000959 5.882760 5.640112 35 H 2.739620 4.020371 4.968550 5.018167 4.061895 36 H 7.288560 8.333957 9.611411 10.006654 9.159544 37 H 8.325729 9.173661 10.536550 11.145106 10.464821 38 H 10.067694 10.692639 12.078836 12.871371 12.364727 39 H 8.216006 8.306834 9.612537 10.720265 10.656630 40 H 5.950258 6.228681 7.581892 8.567272 8.372372 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732424 3.970364 4.894563 4.944677 4.015146 45 H 3.456324 4.470866 5.686730 6.108036 5.410788 46 H 3.350502 3.703020 4.814129 5.530160 5.300866 47 H 4.011210 4.738135 5.668121 6.001981 5.446022 48 H 2.670072 3.182467 3.949128 4.294576 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418163 0.000000 33 H 2.992493 4.162024 0.000000 34 H 4.436631 4.862855 4.853639 0.000000 35 H 2.791647 7.124063 4.752232 3.541860 0.000000 36 H 7.798274 8.806759 8.537936 5.323977 5.198302 37 H 9.082744 8.425432 9.242968 5.705995 6.799964 38 H 11.007756 9.174059 10.884038 7.083629 8.937503 39 H 9.486296 7.381316 9.486289 5.055298 8.092461 40 H 7.157369 6.448692 7.553588 2.814696 5.629190 41 H 3.371398 5.128024 4.042775 3.179069 4.515197 42 H 3.388392 7.834758 4.611977 6.934998 6.025920 43 H 2.133653 7.924436 3.976107 6.558098 4.528856 44 H 2.785116 5.162860 2.717441 3.615222 2.595568 45 H 4.093634 4.587901 3.808331 2.507214 3.089904 46 H 4.294056 7.284405 6.152565 2.665249 3.062199 47 H 4.448210 8.523803 6.768007 3.942096 2.518464 48 H 3.120804 7.771660 5.644192 3.757214 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310842 0.000000 38 H 4.712569 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745743 4.295140 4.958358 2.482345 0.000000 41 H 8.269456 8.879622 10.194084 7.491481 5.571813 42 H 11.069005 12.228248 13.945826 11.707576 9.593800 43 H 9.642457 11.080576 13.085170 11.601531 9.275521 44 H 5.970065 7.005037 8.972197 8.267493 6.075628 45 H 4.825229 5.458125 7.269041 6.604348 4.537460 46 H 5.807188 6.869190 8.447698 6.360245 4.012934 47 H 5.387690 6.975040 8.873116 7.526467 5.129217 48 H 6.709984 8.108910 9.924252 8.078615 5.685048 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462851 5.941245 4.488300 0.000000 45 H 4.550867 7.162898 6.057591 1.779488 0.000000 46 H 3.532098 6.495028 6.137269 4.755937 4.368284 47 H 4.903771 6.924691 6.030563 4.929588 4.843696 48 H 3.521085 5.198994 4.637155 4.447561 4.747051 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723255 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2250088472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000018 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2070. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 3495 3326. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2070. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3132 1676. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000262 -0.000004041 -0.000002103 2 9 -0.000001138 -0.000001983 -0.000000621 3 9 0.000001981 0.000004319 0.000001523 4 8 0.000000778 0.000001559 0.000000182 5 7 -0.000002678 0.000001195 0.000001473 6 7 -0.000003362 0.000002178 0.000002056 7 7 -0.000004433 0.000003973 0.000003054 8 7 0.000000809 -0.000001267 -0.000000711 9 7 0.000001320 0.000001546 0.000000614 10 6 -0.000003803 0.000002656 0.000002384 11 6 -0.000003015 0.000001519 0.000001511 12 6 -0.000002294 -0.000000170 0.000000679 13 6 0.000000302 -0.000000252 -0.000000143 14 6 0.000000464 -0.000001744 -0.000001147 15 6 0.000003010 -0.000001256 -0.000001645 16 6 0.000000825 -0.000002167 -0.000001280 17 6 0.000000129 -0.000004093 -0.000002140 18 6 0.000000612 -0.000002229 -0.000001229 19 6 0.000000902 0.000001184 -0.000000281 20 6 0.000000648 -0.000001452 -0.000000941 21 6 -0.000000152 -0.000002141 -0.000001016 22 6 0.000000120 -0.000001574 -0.000000627 23 6 0.000000939 0.000000123 -0.000000184 24 6 0.000001868 0.000000884 0.000000121 25 6 0.000001429 0.000000190 -0.000000363 26 6 0.000000229 0.000000689 0.000000370 27 6 0.000000835 0.000002370 0.000000837 28 6 0.000001366 0.000002777 0.000001031 29 6 0.000000362 0.000001794 0.000000848 30 6 -0.000000321 0.000000270 0.000000170 31 6 -0.000000272 -0.000000273 0.000000107 32 1 -0.000004141 0.000004297 0.000003327 33 1 -0.000003578 0.000001210 0.000001831 34 1 0.000000636 0.000000802 0.000000358 35 1 0.000000354 -0.000002560 -0.000001260 36 1 -0.000000291 -0.000004966 -0.000002326 37 1 -0.000000897 -0.000003500 -0.000001429 38 1 -0.000000582 -0.000002067 -0.000000870 39 1 0.000002324 0.000002257 0.000000357 40 1 0.000002102 0.000000797 -0.000000187 41 1 0.000001545 0.000002979 0.000001027 42 1 0.000000710 0.000002343 0.000000859 43 1 -0.000000716 -0.000000588 -0.000000083 44 1 -0.000002566 -0.000001339 0.000000294 45 1 -0.000002190 -0.000000915 0.000000188 46 1 0.000003432 -0.000000254 -0.000001162 47 1 0.000003559 -0.000002282 -0.000002200 48 1 0.000003103 -0.000000799 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000103 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.59D-11 DEPred=-4.07D-11 R=-3.91D-01 Trust test=-3.91D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05363 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.83005686D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824685D-03 Quartic linear search produced a step of -0.67391. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.981784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964137 7.929878 6.648862 2 9 0 -2.037565 10.789949 2.893233 3 9 0 2.327132 9.578272 -0.075645 4 8 0 1.106911 8.410582 4.411566 5 7 0 1.141273 11.148654 5.065998 6 7 0 2.166212 10.869291 5.895512 7 7 0 2.746653 12.497942 4.439404 8 7 0 -0.478325 7.356345 6.487916 9 7 0 3.707294 4.247103 12.059652 10 6 0 3.101885 11.703069 5.483608 11 6 0 1.508037 12.114886 4.202004 12 6 0 -0.087004 10.386176 5.128835 13 6 0 -0.047953 9.169271 4.169091 14 6 0 -1.328002 8.296899 4.356261 15 6 0 -1.292906 7.067532 3.438556 16 6 0 -1.457420 7.850992 5.789332 17 6 0 -2.195868 7.247608 8.025630 18 6 0 -0.874426 7.014055 7.765964 19 6 0 2.936648 4.718743 11.336201 20 6 0 0.109126 6.433437 8.698337 21 6 0 -0.140621 6.390722 10.075606 22 6 0 0.781066 5.827113 10.943558 23 6 0 1.976466 5.303351 10.438319 24 6 0 2.241981 5.350259 9.066012 25 6 0 1.311265 5.912920 8.205223 26 6 0 0.046131 9.669475 2.732560 27 6 0 1.161506 9.374751 1.949901 28 6 0 1.245194 9.874594 0.659133 29 6 0 0.256641 10.669369 0.100964 30 6 0 -0.860700 10.970378 0.873283 31 6 0 -0.943752 10.468667 2.161029 32 1 0 4.072736 11.744222 5.955825 33 1 0 0.845917 12.498887 3.437776 34 1 0 1.017183 8.018933 5.297465 35 1 0 -2.197843 8.911709 4.109475 36 1 0 -2.752781 7.038149 8.926543 37 1 0 -1.053551 6.817869 10.477045 38 1 0 0.587990 5.797003 12.009899 39 1 0 3.171704 4.944718 8.683188 40 1 0 1.506385 5.947866 7.139673 41 1 0 1.959972 8.766575 2.354906 42 1 0 0.366808 11.039900 -0.910993 43 1 0 -1.666929 11.587408 0.494323 44 1 0 -0.928728 11.038037 4.887293 45 1 0 -0.183381 10.043578 6.160904 46 1 0 -0.398691 6.477206 3.647623 47 1 0 -2.175111 6.444820 3.602899 48 1 0 -1.273782 7.373843 2.390215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810747 0.000000 3 F 8.713995 5.415992 0.000000 4 O 4.670118 4.225452 4.794528 0.000000 5 N 5.451639 3.867116 5.505347 2.815404 0.000000 6 N 5.960551 5.166402 6.111247 3.060958 1.347826 7 N 7.639505 5.310050 5.393157 4.404094 2.188708 8 N 2.556190 5.209857 7.475820 2.817023 4.361944 9 N 9.345987 12.642606 13.326351 9.087892 10.155150 10 C 7.238191 5.827330 6.001690 3.996207 2.079849 11 C 6.595585 4.004950 5.040198 3.731847 1.347073 12 C 4.076981 2.994267 5.793735 2.417205 1.447062 13 C 4.023616 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976446 5.885891 2.438193 3.838432 15 C 3.720581 3.835138 5.635432 2.917131 5.022883 16 C 1.736436 4.166704 7.190569 2.964317 4.260399 17 C 1.717912 6.238168 9.566617 5.032128 5.925714 18 C 2.540383 6.273259 8.849634 4.138596 5.333645 19 C 8.191569 11.527621 12.418403 8.057803 9.158743 20 C 3.985553 7.568798 9.580829 4.825047 6.040901 21 C 4.699343 8.633544 10.922371 6.141460 7.026902 22 C 6.073927 9.868240 11.742417 7.031885 7.936893 23 C 6.757824 10.155960 11.355234 6.836137 7.982916 24 C 6.292910 9.274047 10.072400 5.684878 7.129730 25 C 4.976891 7.950931 9.112604 4.546637 6.107089 26 C 5.236920 2.371300 3.619019 2.351410 2.971909 27 C 6.417852 3.623081 2.345834 2.644314 3.585694 28 C 7.574776 4.074994 1.341005 4.030286 4.588516 29 C 7.794432 3.615893 2.347043 4.940279 5.065950 30 C 6.857580 2.344731 3.605647 4.789937 4.649574 31 C 5.537873 1.354906 4.061305 3.675030 3.639857 32 H 8.034120 6.901150 6.642070 4.721653 3.120891 33 H 6.760431 3.395801 4.802928 4.210775 2.135760 34 H 4.205367 4.773923 5.746112 0.972757 3.140721 35 H 2.828372 2.243372 6.199591 3.356156 4.131411 36 H 2.455134 7.140614 10.644112 6.096377 6.853008 37 H 4.420621 8.617419 11.419637 6.632825 7.269964 38 H 6.775506 10.720851 12.782135 8.052002 8.784307 39 H 7.120268 9.737905 9.944862 5.875571 7.462944 40 H 4.914757 7.351027 8.118761 3.696907 5.610849 41 H 6.586727 4.512665 2.588674 2.254838 3.700621 42 H 8.827165 4.507285 2.583996 5.982533 6.027939 43 H 7.275893 2.555011 4.507107 5.755971 5.383189 44 H 4.111772 2.295069 6.112470 3.357628 2.080644 45 H 3.526816 3.830501 6.738970 2.718770 2.043214 46 H 4.207042 4.674908 5.559626 2.566785 5.119150 47 H 3.479346 4.404849 6.604575 3.910221 5.938444 48 H 4.615468 3.536406 4.889433 3.290651 5.219339 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436813 6.405693 0.000000 9 N 9.177415 11.272416 7.630926 0.000000 10 C 1.319218 1.359549 5.720188 9.960036 0.000000 11 C 2.202878 1.318052 5.640455 11.334963 2.086254 12 C 2.428616 3.600623 3.343667 10.006056 3.468298 13 C 3.282244 4.354646 2.974705 10.029485 4.250831 14 C 4.603915 5.853076 2.480030 10.054715 5.700598 15 C 5.696973 6.841717 3.169472 10.357611 6.707058 16 C 4.717215 6.410202 1.300509 8.887024 5.976557 17 C 6.056544 8.053293 2.307886 7.753946 7.374225 18 C 5.254229 7.365544 1.381110 6.861773 6.557977 19 C 8.247661 10.397973 6.490366 1.157463 9.113778 20 C 5.635977 7.865957 2.466337 5.387514 6.860038 21 C 6.546163 8.797799 3.730683 4.830941 7.734425 22 C 7.268079 9.521949 4.876204 3.507835 8.350097 23 C 7.186987 9.399059 5.083942 2.596179 8.171421 24 C 6.365338 8.529336 4.251003 3.510836 7.343790 25 C 5.534556 7.720378 2.869712 4.834514 6.643744 26 C 3.992314 4.266892 4.441658 11.393019 4.587091 27 C 4.337157 4.297051 5.230353 11.618127 4.655451 28 C 5.409007 4.840122 6.579271 12.949997 5.483263 29 C 6.104360 5.325965 7.232527 14.005810 6.175500 30 C 5.864742 5.297515 6.688165 13.827648 6.123235 31 C 4.876345 4.788324 5.350245 12.582640 5.378705 32 H 2.098565 2.150842 6.344189 9.674557 1.080385 33 H 3.230979 2.148501 6.123946 12.272578 3.147721 34 H 3.130890 4.877383 2.023052 8.196986 4.237156 35 H 5.105588 6.117022 3.321579 10.946895 6.145490 36 H 6.932625 8.954749 3.349821 7.703173 8.239684 37 H 6.911681 9.119095 4.066201 5.637298 8.128176 38 H 8.099668 10.338027 5.836169 3.483493 9.153893 39 H 6.624404 8.674190 4.894678 3.489131 7.477800 40 H 5.118959 7.192581 2.519459 5.651795 6.197624 41 H 4.123087 4.345930 5.001582 10.847159 4.440241 42 H 7.042406 6.034593 8.308230 15.017942 6.986513 43 H 6.661944 5.989361 7.432216 14.714591 6.902748 44 H 3.259392 3.979994 4.039767 10.911106 4.128402 45 H 2.504560 4.191964 2.723077 9.139568 3.742408 46 H 5.560768 6.838813 2.974305 9.622614 6.552444 47 H 6.609017 7.846260 3.468903 10.533248 7.683290 48 H 6.028169 6.827845 4.174232 11.317492 6.888957 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758565 2.549907 1.560318 0.000000 15 C 5.822707 3.914670 2.549686 1.534522 0.000000 16 C 5.430869 2.956596 2.519849 1.506411 2.483349 17 C 7.213142 4.763333 4.814480 3.913882 4.678570 18 C 6.663064 4.352665 4.273817 3.671171 4.347925 19 C 10.375000 8.932730 8.948883 8.928046 9.261681 20 C 7.379216 5.329537 5.293725 4.938770 5.480243 21 C 8.365604 6.359016 6.528081 6.144453 6.770249 22 C 9.247331 7.439732 7.599388 7.344420 7.884482 23 C 9.247056 7.634373 7.638509 7.541370 7.924507 24 C 8.364055 6.803382 6.618798 6.603728 6.863871 25 C 7.384366 5.606188 5.361124 5.240572 5.553012 26 C 3.205693 2.504699 1.524033 2.531524 3.010242 27 C 3.563761 3.561935 2.535709 3.626291 3.682865 28 C 4.199991 4.691982 3.806509 4.772757 4.695395 29 C 4.524824 5.047551 4.346576 5.123208 5.149159 30 C 4.242781 4.364587 3.842772 4.415541 4.690377 31 C 3.589831 3.090096 2.554055 3.111795 3.649891 32 H 3.129051 4.453273 5.177148 6.603833 7.549714 33 H 1.081621 2.862441 3.524226 4.819362 5.837310 34 H 4.268232 2.617539 1.931585 2.542248 3.114035 35 H 4.899229 2.769258 2.166084 1.093398 2.161026 36 H 8.139354 5.721734 5.872914 4.949942 5.678917 37 H 8.602108 6.501568 6.806658 6.302924 7.046982 38 H 10.085899 8.298504 8.558907 8.276393 8.866788 39 H 8.617430 7.270631 6.970661 7.085674 7.207305 40 H 6.830962 5.126496 4.649492 4.615094 4.773672 41 H 3.850611 3.808925 2.735909 3.877731 3.826521 42 H 5.347966 6.092030 5.429414 6.175792 6.119881 43 H 4.909739 5.041609 4.687472 5.084967 5.407188 44 H 2.750827 1.091679 2.187205 2.820506 4.242214 45 H 3.314891 1.091709 2.179466 2.760033 4.183190 46 H 5.977155 4.191800 2.764446 2.162653 1.091702 47 H 6.787794 4.714124 3.502572 2.171484 1.092275 48 H 5.787795 4.240593 2.809024 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237675 5.764880 10.338640 6.787224 27 C 4.890997 7.260247 6.598826 10.626955 7.436412 28 C 6.141500 8.544427 7.948743 11.976793 8.818220 29 C 6.575620 8.973492 8.566963 12.993187 9.585389 30 C 5.852707 8.172990 7.947436 12.766184 9.097025 31 C 4.503405 6.807096 6.584410 11.502300 7.754226 32 H 6.765174 7.987429 7.079936 8.921687 7.171890 33 H 5.695446 7.607680 7.195567 11.282150 8.062633 34 H 2.528596 4.285034 3.268250 7.144364 3.860608 35 H 2.120205 4.255057 4.326944 9.806607 5.702771 36 H 3.490096 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354896 9.899621 7.007730 42 H 7.641420 10.040519 9.645605 14.019803 10.659509 43 H 6.483966 8.708285 8.626726 13.635168 9.850057 44 H 3.354169 5.081551 4.947943 9.821559 6.066592 45 H 2.562943 3.917238 3.497395 8.054325 4.422357 46 H 2.755922 4.794821 4.180343 8.563346 5.076367 47 H 2.696829 4.495047 4.398514 9.429389 5.584026 48 H 3.437351 5.711749 5.402556 10.237575 6.526040 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043969 9.095294 9.064654 7.974334 6.757389 27 C 8.753688 9.675554 9.449534 8.246393 7.150927 28 C 10.135473 11.061958 10.819588 9.598896 8.523068 29 C 10.860852 11.886307 11.773395 10.611625 9.455952 30 C 10.304102 11.426243 11.474085 10.408323 9.168023 31 C 8.939529 10.082254 10.184384 9.166558 7.897607 32 H 7.961466 8.409801 8.122310 7.342185 6.832978 33 H 9.074345 10.042587 10.102548 9.204831 8.143713 34 H 5.179017 6.061204 5.892622 4.777437 3.602337 35 H 6.795754 8.068044 8.396391 7.547399 6.171039 36 H 2.926241 4.245354 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153972 8.794075 7.535894 6.541435 42 H 11.940591 12.956665 12.818186 11.637394 10.501587 43 H 11.006187 12.180320 12.314494 11.298472 10.026337 44 H 7.009797 8.170403 8.493566 7.737307 6.503311 45 H 5.354445 6.448451 6.740250 6.029036 4.845156 46 H 6.433743 7.419240 7.289229 6.132055 4.900416 47 H 6.785132 7.937620 8.078459 7.110160 5.798199 48 H 7.830442 8.931654 8.923173 7.811642 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489724 6.288516 7.070875 7.125296 33 H 3.023667 3.474708 3.842810 3.850805 3.438823 34 H 3.200932 3.614589 5.000958 5.882758 5.640112 35 H 2.739621 4.020372 4.968551 5.018168 4.061897 36 H 7.288567 8.333960 9.611414 10.006658 9.159552 37 H 8.325744 9.173675 10.536564 11.145120 10.464835 38 H 10.067704 10.692650 12.078847 12.871381 12.364737 39 H 8.215991 8.306819 9.612521 10.720250 10.656617 40 H 5.950241 6.228661 7.581874 8.567255 8.372357 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894575 4.944690 4.015157 45 H 3.456324 4.470861 5.686727 6.108036 5.410791 46 H 3.350490 3.703004 4.814112 5.530142 5.300850 47 H 4.011210 4.738134 5.668121 6.001981 5.446023 48 H 2.670074 3.182473 3.949131 4.294572 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992456 4.162024 0.000000 34 H 4.436631 4.862882 4.853634 0.000000 35 H 2.791648 7.124064 4.752210 3.541859 0.000000 36 H 7.798283 8.806813 8.537965 5.323981 5.198301 37 H 9.082758 8.425509 9.243011 5.706010 6.799965 38 H 11.007766 9.174131 10.884074 7.083640 8.937503 39 H 9.486282 7.381302 9.486259 5.055282 8.092460 40 H 7.157353 6.448674 7.553551 2.814670 5.629190 41 H 3.371398 5.128037 4.042757 3.179068 4.515197 42 H 3.388392 7.834741 4.611939 6.934997 6.025921 43 H 2.133653 7.924414 3.976067 6.558098 4.528858 44 H 2.785125 5.162857 2.717452 3.615218 2.595559 45 H 4.093637 4.587895 3.808336 2.507204 3.089910 46 H 4.294044 7.284429 6.152538 2.665257 3.062199 47 H 4.448211 8.523820 6.767984 3.942096 2.518468 48 H 3.120797 7.771681 5.644164 3.757227 2.484909 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712566 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879635 10.194096 7.491464 5.571792 42 H 11.069009 12.228262 13.945836 11.707562 9.593783 43 H 9.642467 11.080590 13.085180 11.601518 9.275507 44 H 5.970077 7.005050 8.972201 8.267461 6.075593 45 H 4.825264 5.458156 7.269055 6.604308 4.537417 46 H 5.807184 6.869199 8.447714 6.360279 4.012970 47 H 5.387664 6.975023 8.873107 7.526491 5.129244 48 H 6.709971 8.108910 9.924260 8.078644 5.685076 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941257 4.488311 0.000000 45 H 4.550860 7.162897 6.057596 1.779488 0.000000 46 H 3.532084 6.495010 6.137255 4.755933 4.368289 47 H 4.903769 6.924691 6.030565 4.929583 4.843701 48 H 3.521096 5.198989 4.637144 4.447558 4.747057 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723255 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2246374608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3500 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000004247 -0.000002100 2 9 -0.000001143 -0.000001894 -0.000000550 3 9 0.000001979 0.000004352 0.000001524 4 8 0.000000808 0.000001329 0.000000327 5 7 -0.000003015 0.000001143 0.000001224 6 7 -0.000002982 0.000001919 0.000002029 7 7 -0.000004199 0.000003129 0.000002775 8 7 0.000000876 -0.000001458 -0.000000890 9 7 0.000001282 0.000001642 0.000000471 10 6 -0.000003715 0.000003388 0.000002667 11 6 -0.000003539 0.000001964 0.000002106 12 6 -0.000001982 -0.000000491 0.000000416 13 6 -0.000000103 0.000000044 0.000000071 14 6 0.000000962 -0.000001496 -0.000000983 15 6 0.000002914 -0.000001211 -0.000001498 16 6 0.000000483 -0.000002193 -0.000001337 17 6 0.000000084 -0.000003883 -0.000001981 18 6 0.000000380 -0.000002335 -0.000001118 19 6 0.000000961 0.000001040 -0.000000064 20 6 0.000000592 -0.000001437 -0.000000908 21 6 -0.000000109 -0.000002184 -0.000001038 22 6 0.000000184 -0.000001517 -0.000000751 23 6 0.000000946 0.000000150 -0.000000121 24 6 0.000001676 0.000000946 0.000000102 25 6 0.000001511 0.000000101 -0.000000351 26 6 0.000000119 0.000000612 0.000000184 27 6 0.000001020 0.000002258 0.000000810 28 6 0.000001150 0.000002830 0.000000982 29 6 0.000000554 0.000001843 0.000000746 30 6 -0.000000254 0.000000227 0.000000209 31 6 -0.000000445 -0.000000347 -0.000000050 32 1 -0.000004116 0.000004238 0.000003343 33 1 -0.000003501 0.000001331 0.000001797 34 1 0.000000642 0.000000868 0.000000278 35 1 0.000000322 -0.000002575 -0.000001349 36 1 -0.000000234 -0.000004898 -0.000002322 37 1 -0.000000889 -0.000003426 -0.000001431 38 1 -0.000000551 -0.000002030 -0.000000874 39 1 0.000002345 0.000002211 0.000000357 40 1 0.000002078 0.000000782 -0.000000275 41 1 0.000001520 0.000003045 0.000001027 42 1 0.000000711 0.000002334 0.000000924 43 1 -0.000000750 -0.000000601 -0.000000054 44 1 -0.000002590 -0.000001287 0.000000096 45 1 -0.000002277 -0.000000852 0.000000257 46 1 0.000003499 -0.000000256 -0.000001129 47 1 0.000003529 -0.000002307 -0.000002227 48 1 0.000003176 -0.000000802 -0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000055 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -4.96D-11 DEPred=-1.98D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.02630775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 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0.00000 0.00000 -3.13893 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D87 -3.11416 0.00000 0.00000 0.00000 0.00000 -3.11416 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 D90 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D91 0.00863 -0.00000 0.00000 -0.00000 -0.00000 0.00863 D92 -3.12941 0.00000 0.00000 0.00000 0.00000 -3.12941 D93 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D94 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D95 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00562 D96 3.13863 0.00000 0.00000 -0.00000 -0.00000 3.13863 D97 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D98 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00384 0.00000 0.00000 -0.00000 -0.00000 0.00384 D101 -3.10694 0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.344543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929923 6.648873 2 9 0 -2.037571 10.789935 2.893226 3 9 0 2.327138 9.578287 -0.075644 4 8 0 1.106919 8.410593 4.411568 5 7 0 1.141258 11.148664 5.066001 6 7 0 2.166199 10.869300 5.895511 7 7 0 2.746631 12.497962 4.439413 8 7 0 -0.478322 7.356332 6.487912 9 7 0 3.707281 4.247067 12.059645 10 6 0 3.101869 11.703085 5.483611 11 6 0 1.508016 12.114904 4.202013 12 6 0 -0.087015 10.386179 5.128830 13 6 0 -0.047951 9.169273 4.169089 14 6 0 -1.327992 8.296889 4.356257 15 6 0 -1.292877 7.067515 3.438562 16 6 0 -1.457413 7.850993 5.789331 17 6 0 -2.195854 7.247650 8.025642 18 6 0 -0.874420 7.014064 7.765967 19 6 0 2.936638 4.718714 11.336195 20 6 0 0.109127 6.433435 8.698337 21 6 0 -0.140606 6.390746 10.075610 22 6 0 0.781077 5.827127 10.943559 23 6 0 1.976459 5.303330 10.438315 24 6 0 2.241961 5.350212 9.066005 25 6 0 1.311248 5.912882 8.205217 26 6 0 0.046132 9.669475 2.732557 27 6 0 1.161511 9.374758 1.949899 28 6 0 1.245196 9.874601 0.659132 29 6 0 0.256639 10.669368 0.100960 30 6 0 -0.860705 10.970370 0.873277 31 6 0 -0.943756 10.468659 2.161023 32 1 0 4.072719 11.744238 5.955827 33 1 0 0.845893 12.498910 3.437790 34 1 0 1.017189 8.018939 5.297465 35 1 0 -2.197838 8.911689 4.109460 36 1 0 -2.752764 7.038213 8.926562 37 1 0 -1.053522 6.817921 10.477052 38 1 0 0.588012 5.797038 12.009903 39 1 0 3.171670 4.944644 8.683176 40 1 0 1.506357 5.947809 7.139665 41 1 0 1.959981 8.766589 2.354906 42 1 0 0.366805 11.039900 -0.910997 43 1 0 -1.666938 11.587394 0.494316 44 1 0 -0.928740 11.038034 4.887281 45 1 0 -0.183398 10.043582 6.160900 46 1 0 -0.398664 6.477194 3.647649 47 1 0 -2.175083 6.444802 3.602897 48 1 0 -1.273736 7.373819 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810722 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670111 4.225452 4.794530 0.000000 5 N 5.451597 3.867117 5.505353 2.815403 0.000000 6 N 5.960509 5.166401 6.111245 3.060948 1.347827 7 N 7.639462 5.310051 5.393165 4.404092 2.188708 8 N 2.556190 5.209861 7.475825 2.817030 4.361955 9 N 9.345987 12.642614 13.326362 9.087899 10.155175 10 C 7.238149 5.827330 6.001691 3.996199 2.079850 11 C 6.595543 4.004953 5.040213 3.731851 1.347073 12 C 4.076942 2.994264 5.793736 2.417205 1.447061 13 C 4.023601 2.865827 4.881199 1.402895 2.477228 14 C 2.840364 2.976448 5.885891 2.438192 3.838431 15 C 3.720604 3.835150 5.635435 2.917124 5.022882 16 C 1.736436 4.166700 7.190571 2.964318 4.260391 17 C 1.717912 6.238151 9.566617 5.032124 5.925682 18 C 2.540382 6.273255 8.849637 4.138598 5.333639 19 C 8.191569 11.527628 12.418414 8.057810 9.158766 20 C 3.985552 7.568799 9.580836 4.825053 6.040907 21 C 4.699343 8.633538 10.922369 6.141455 7.026888 22 C 6.073927 9.868238 11.742417 7.031883 7.936888 23 C 6.757824 10.155966 11.355244 6.836144 7.982935 24 C 6.292910 9.274060 10.072419 5.684895 7.129770 25 C 4.976890 7.950942 9.112623 4.546656 6.107126 26 C 5.236907 2.371300 3.619019 2.351410 2.971913 27 C 6.417845 3.623081 2.345834 2.644316 3.585699 28 C 7.574769 4.074994 1.341006 4.030287 4.588522 29 C 7.794422 3.615893 2.347043 4.940281 5.065955 30 C 6.857564 2.344731 3.605647 4.789938 4.649578 31 C 5.537856 1.354906 4.061304 3.675031 3.639860 32 H 8.034079 6.901150 6.642066 4.721642 3.120892 33 H 6.760392 3.395808 4.802952 4.210785 2.135761 34 H 4.205360 4.773923 5.746114 0.972757 3.140724 35 H 2.828369 2.243372 6.199585 3.356155 4.131415 36 H 2.455135 7.140593 10.644111 6.096372 6.852967 37 H 4.420621 8.617405 11.419627 6.632812 7.269929 38 H 6.775506 10.720845 12.782130 8.051995 8.784291 39 H 7.120267 9.737923 9.944889 5.875597 7.463002 40 H 4.914755 7.351045 8.118789 3.696941 5.610907 41 H 6.586724 4.512665 2.588674 2.254841 3.700625 42 H 8.827154 4.507285 2.583996 5.982535 6.027945 43 H 7.275875 2.555011 4.507107 5.755972 5.383192 44 H 4.111731 2.295063 6.112465 3.357627 2.080643 45 H 3.526768 3.830495 6.738974 2.718774 2.043214 46 H 4.207057 4.674923 5.559648 2.566784 5.119151 47 H 3.479387 4.404852 6.604573 3.910220 5.938444 48 H 4.615493 3.536426 4.889423 3.290633 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436820 6.405703 0.000000 9 N 9.177442 11.272446 7.630925 0.000000 10 C 1.319218 1.359549 5.720196 9.960067 0.000000 11 C 2.202878 1.318052 5.640468 11.334990 2.086254 12 C 2.428617 3.600622 3.343680 10.006076 3.468298 13 C 3.282238 4.354646 2.974712 10.029494 4.250827 14 C 4.603909 5.853075 2.480028 10.054711 5.700593 15 C 5.696961 6.841717 3.169455 10.357585 6.707050 16 C 4.717204 6.410194 1.300509 8.887023 5.976548 17 C 6.056510 8.053259 2.307887 7.753946 7.374191 18 C 5.254219 7.365536 1.381110 6.861773 6.557968 19 C 8.247686 10.398000 6.490365 1.157463 9.113807 20 C 5.635981 7.865962 2.466336 5.387514 6.860042 21 C 6.546146 8.797781 3.730681 4.830941 7.734406 22 C 7.268072 9.521942 4.876202 3.507835 8.350089 23 C 7.187008 9.399081 5.083941 2.596179 8.171444 24 C 6.365383 8.529383 4.251002 3.510836 7.343839 25 C 5.534596 7.720420 2.869712 4.834514 6.643787 26 C 3.992311 4.266896 4.441664 11.393028 4.587090 27 C 4.337154 4.297056 5.230359 11.618137 4.655450 28 C 5.409005 4.840130 6.579276 12.950007 5.483264 29 C 6.104360 5.325973 7.232532 14.005820 6.175502 30 C 5.864742 5.297522 6.688170 13.827658 6.123238 31 C 4.876344 4.788329 5.350250 12.582649 5.378706 32 H 2.098565 2.150842 6.344195 9.674591 1.080385 33 H 3.230980 2.148501 6.123961 12.272604 3.147721 34 H 3.130885 4.877384 2.023059 8.196993 4.237153 35 H 5.105589 6.117025 3.321581 10.946897 6.145491 36 H 6.932582 8.954704 3.349821 7.703174 8.239640 37 H 6.911642 9.119053 4.066199 5.637298 8.128133 38 H 8.099648 10.338005 5.836167 3.483493 9.153871 39 H 6.624470 8.674261 4.894678 3.489130 7.477875 40 H 5.119022 7.192646 2.519459 5.651795 6.197691 41 H 4.123082 4.345933 5.001588 10.847169 4.440238 42 H 7.042406 6.034602 8.308235 15.017953 6.986516 43 H 6.661945 5.989368 7.432220 14.714600 6.902751 44 H 3.259394 3.979992 4.039781 10.911129 4.128403 45 H 2.504565 4.191965 2.723092 9.139593 3.742411 46 H 5.560755 6.838817 2.974277 9.622574 6.552436 47 H 6.609009 7.846259 3.468890 10.533225 7.683284 48 H 6.028152 6.827840 4.174215 11.317459 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822713 3.914669 2.549685 1.534522 0.000000 16 C 5.430864 2.956589 2.519847 1.506411 2.483349 17 C 7.213110 4.763306 4.814470 3.913882 4.678580 18 C 6.663058 4.352661 4.273817 3.671170 4.347918 19 C 10.375025 8.932749 8.948891 8.928043 9.261655 20 C 7.379222 5.329543 5.293729 4.938768 5.480228 21 C 8.365589 6.359008 6.528077 6.144450 6.770239 22 C 9.247325 7.439732 7.599387 7.344416 7.884467 23 C 9.247077 7.634389 7.638517 7.541368 7.924484 24 C 8.364098 6.803413 6.618814 6.603726 6.863841 25 C 7.384405 5.606217 5.361141 5.240570 5.552985 26 C 3.205703 2.504700 1.524034 2.531524 3.010246 27 C 3.563773 3.561936 2.535710 3.626291 3.682867 28 C 4.200005 4.691983 3.806510 4.772757 4.695400 29 C 4.524837 5.047551 4.346577 5.123208 5.149168 30 C 4.242792 4.364586 3.842772 4.415542 4.690388 31 C 3.589839 3.090095 2.554055 3.111796 3.649900 32 H 3.129051 4.453273 5.177142 6.603827 7.549701 33 H 1.081621 2.862441 3.524236 4.819371 5.837327 34 H 4.268237 2.617542 1.931585 2.542244 3.114021 35 H 4.899234 2.769261 2.166084 1.093398 2.161026 36 H 8.139312 5.721701 5.872903 4.949942 5.678932 37 H 8.602070 6.501544 6.806646 6.302921 7.046979 38 H 10.085880 8.298496 8.558901 8.276389 8.866777 39 H 8.617494 7.270674 6.970684 7.085671 7.207270 40 H 6.831022 5.126540 4.649519 4.615092 4.773637 41 H 3.850622 3.808926 2.735910 3.877731 3.826519 42 H 5.347979 6.092030 5.429415 6.175792 6.119890 43 H 4.909748 5.041607 4.687471 5.084968 5.407200 44 H 2.750822 1.091680 2.187204 2.820508 4.242217 45 H 3.314889 1.091709 2.179467 2.760031 4.183185 46 H 5.977166 4.191799 2.764450 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787800 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722123 1.400382 22 C 5.972683 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237667 5.764880 10.338649 6.787228 27 C 4.890998 7.260244 6.598828 10.626964 7.436418 28 C 6.141501 8.544423 7.948745 11.976804 8.818225 29 C 6.575619 8.973486 8.566964 12.993197 9.585394 30 C 5.852705 8.172979 7.947435 12.766192 9.097028 31 C 4.503402 6.807084 6.584408 11.502308 7.754229 32 H 6.765164 7.987394 7.079926 8.921717 7.171894 33 H 5.695445 7.607650 7.195563 11.282174 8.062640 34 H 2.528595 4.285030 3.268251 7.144371 3.860613 35 H 2.120205 4.255057 4.326946 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817167 2.738430 2.724065 4.589790 2.159492 38 H 6.862799 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930738 7.192732 6.354900 9.899631 7.007738 42 H 7.641420 10.040513 9.645605 14.019813 10.659513 43 H 6.483963 8.708272 8.626723 13.635176 9.850059 44 H 3.354165 5.081526 4.947942 9.821581 6.066602 45 H 2.562933 3.917203 3.497390 8.054348 4.422366 46 H 2.755916 4.794822 4.180325 8.563307 5.076339 47 H 2.696835 4.495072 4.398515 9.429368 5.584018 48 H 3.437352 5.711760 5.402549 10.237544 6.526023 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043965 9.095293 9.064662 7.974350 6.757405 27 C 8.753685 9.675554 9.449543 8.246411 7.150944 28 C 10.135470 11.061958 10.819597 9.598914 8.523085 29 C 10.860849 11.886307 11.773404 10.611642 9.455968 30 C 10.304098 11.426241 11.474092 10.408338 9.168037 31 C 8.939525 10.082252 10.184392 9.166573 7.897621 32 H 7.961445 8.409792 8.122334 7.342237 6.833022 33 H 9.074332 10.042583 10.102569 9.204873 8.143750 34 H 5.179013 6.061203 5.892629 4.777454 3.602356 35 H 6.795756 8.068046 8.396393 7.547401 6.171041 36 H 2.926242 4.245355 5.259350 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346638 9.153973 8.794085 7.535913 6.541455 42 H 11.940588 12.956664 12.818195 11.637411 10.501602 43 H 11.006182 12.180318 12.314501 11.298486 10.026349 44 H 7.009794 8.170407 8.493586 7.737338 6.503340 45 H 5.354437 6.448453 6.740271 6.029073 4.845192 46 H 6.433719 7.419211 7.289191 6.132012 4.900375 47 H 6.785133 7.937615 8.078441 7.110131 5.798172 48 H 7.830430 8.931637 8.923146 7.811608 6.529217 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384522 32 H 5.559453 5.489720 6.288514 7.070875 7.125297 33 H 3.023685 3.474731 3.842835 3.850828 3.438843 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739617 4.020368 4.968546 5.018163 4.061892 36 H 7.288557 8.333956 9.611409 10.006650 9.159539 37 H 8.325731 9.173664 10.536553 11.145108 10.464822 38 H 10.067699 10.692645 12.078842 12.871376 12.364731 39 H 8.216014 8.306845 9.612548 10.720275 10.656639 40 H 5.950265 6.228689 7.581900 8.567279 8.372378 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894571 4.944684 4.015150 45 H 3.456324 4.470865 5.686729 6.108036 5.410789 46 H 3.350506 3.703022 4.814134 5.530166 5.300873 47 H 4.011210 4.738133 5.668120 6.001982 5.446024 48 H 2.670072 3.182463 3.949126 4.294578 3.925161 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862875 4.853644 0.000000 35 H 2.791645 7.124064 4.752219 3.541857 0.000000 36 H 7.798268 8.806768 8.537925 5.323976 5.198301 37 H 9.082745 8.425463 9.242977 5.705998 6.799967 38 H 11.007760 9.174106 10.884058 7.083634 8.937506 39 H 9.486303 7.381383 9.486319 5.055307 8.092462 40 H 7.157374 6.448742 7.553609 2.814706 5.629191 41 H 3.371398 5.128030 4.042777 3.179070 4.515193 42 H 3.388392 7.834741 4.611961 6.934998 6.025916 43 H 2.133653 7.924416 3.976082 6.558098 4.528854 44 H 2.785120 5.162859 2.717445 3.615221 2.595565 45 H 4.093635 4.587899 3.808333 2.507211 3.089912 46 H 4.294062 7.284415 6.152562 2.665241 3.062199 47 H 4.448212 8.523810 6.767997 3.942090 2.518463 48 H 3.120810 7.771661 5.644182 3.757205 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288178 4.957762 4.297554 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269457 8.879626 10.194091 7.491492 5.571823 42 H 11.069001 12.228250 13.945831 11.707587 9.593807 43 H 9.642450 11.080576 13.085174 11.601539 9.275526 44 H 5.970044 7.005032 8.972198 8.267503 6.075634 45 H 4.825223 5.458129 7.269047 6.604357 4.537468 46 H 5.807190 6.869183 8.447688 6.360230 4.012920 47 H 5.387696 6.975036 8.873108 7.526452 5.129204 48 H 6.709987 8.108907 9.924245 8.078603 5.685037 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941252 4.488304 0.000000 45 H 4.550865 7.162898 6.057592 1.779488 0.000000 46 H 3.532098 6.495035 6.137277 4.755936 4.368282 47 H 4.903767 6.924692 6.030567 4.929584 4.843698 48 H 3.521077 5.198996 4.637162 4.447563 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2247283622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000021 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2052 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2428 2170. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000206 -0.000004256 -0.000002116 2 9 -0.000001284 -0.000001897 -0.000000575 3 9 0.000001854 0.000004361 0.000001608 4 8 0.000000692 0.000001469 0.000000330 5 7 -0.000002632 0.000000831 0.000001657 6 7 -0.000003307 0.000002284 0.000001935 7 7 -0.000004257 0.000003750 0.000003043 8 7 0.000000752 -0.000001236 -0.000000945 9 7 0.000001301 0.000001541 0.000000501 10 6 -0.000003832 0.000002764 0.000002486 11 6 -0.000003161 0.000001806 0.000001659 12 6 -0.000002137 -0.000000080 0.000000578 13 6 0.000000228 -0.000000228 -0.000000114 14 6 0.000000550 -0.000001611 -0.000001091 15 6 0.000002963 -0.000001271 -0.000001529 16 6 0.000000868 -0.000002338 -0.000001285 17 6 0.000000012 -0.000003994 -0.000002020 18 6 0.000000555 -0.000002179 -0.000001256 19 6 0.000000983 0.000001129 -0.000000042 20 6 0.000000650 -0.000001438 -0.000000946 21 6 -0.000000170 -0.000002221 -0.000000912 22 6 -0.000000005 -0.000001446 -0.000000630 23 6 0.000001024 0.000000098 -0.000000204 24 6 0.000001785 0.000000913 0.000000011 25 6 0.000001503 0.000000219 -0.000000403 26 6 0.000000304 0.000000638 0.000000392 27 6 0.000000870 0.000002342 0.000000828 28 6 0.000001436 0.000002753 0.000000921 29 6 0.000000433 0.000001782 0.000000839 30 6 -0.000000296 0.000000286 0.000000102 31 6 -0.000000267 -0.000000341 0.000000015 32 1 -0.000004143 0.000004278 0.000003307 33 1 -0.000003633 0.000001272 0.000001706 34 1 0.000000754 0.000000815 0.000000255 35 1 0.000000315 -0.000002574 -0.000001277 36 1 -0.000000273 -0.000004943 -0.000002328 37 1 -0.000000871 -0.000003491 -0.000001429 38 1 -0.000000580 -0.000002077 -0.000000855 39 1 0.000002358 0.000002232 0.000000344 40 1 0.000002086 0.000000790 -0.000000205 41 1 0.000001532 0.000003010 0.000001045 42 1 0.000000709 0.000002337 0.000000887 43 1 -0.000000751 -0.000000578 -0.000000074 44 1 -0.000002631 -0.000001312 0.000000252 45 1 -0.000002200 -0.000000895 0.000000175 46 1 0.000003436 -0.000000228 -0.000001158 47 1 0.000003565 -0.000002281 -0.000002192 48 1 0.000003116 -0.000000782 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004943 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000076 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 2.55D-11 DEPred=-2.34D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.86665154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 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-3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.482592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964128 7.929899 6.648868 2 9 0 -2.037568 10.789943 2.893230 3 9 0 2.327132 9.578274 -0.075646 4 8 0 1.106917 8.410593 4.411568 5 7 0 1.141268 11.148664 5.065995 6 7 0 2.166209 10.869302 5.895506 7 7 0 2.746643 12.497958 4.439401 8 7 0 -0.478320 7.356345 6.487918 9 7 0 3.707279 4.247072 12.059652 10 6 0 3.101880 11.703083 5.483601 11 6 0 1.508028 12.114898 4.202001 12 6 0 -0.087007 10.386183 5.128832 13 6 0 -0.047950 9.169275 4.169091 14 6 0 -1.327996 8.296897 4.356262 15 6 0 -1.292890 7.067526 3.438562 16 6 0 -1.457414 7.850996 5.789334 17 6 0 -2.195861 7.247624 8.025635 18 6 0 -0.874421 7.014060 7.765968 19 6 0 2.936638 4.718719 11.336200 20 6 0 0.109127 6.433436 8.698339 21 6 0 -0.140618 6.390725 10.075609 22 6 0 0.781066 5.827108 10.943560 23 6 0 1.976460 5.303335 10.438320 24 6 0 2.241974 5.350240 9.066013 25 6 0 1.311261 5.912908 8.205224 26 6 0 0.046131 9.669477 2.732559 27 6 0 1.161508 9.374755 1.949900 28 6 0 1.245193 9.874595 0.659131 29 6 0 0.256637 10.669363 0.100960 30 6 0 -0.860705 10.970371 0.873278 31 6 0 -0.943755 10.468663 2.161026 32 1 0 4.072730 11.744237 5.955816 33 1 0 0.845905 12.498899 3.437776 34 1 0 1.017190 8.018942 5.297466 35 1 0 -2.197839 8.911702 4.109471 36 1 0 -2.752774 7.038171 8.926550 37 1 0 -1.053543 6.817881 10.477049 38 1 0 0.587991 5.797001 12.009901 39 1 0 3.171692 4.944689 8.683187 40 1 0 1.506379 5.947850 7.139674 41 1 0 1.959976 8.766583 2.354906 42 1 0 0.366801 11.039892 -0.910999 43 1 0 -1.666937 11.587397 0.494317 44 1 0 -0.928732 11.038041 4.887287 45 1 0 -0.183385 10.043586 6.160902 46 1 0 -0.398677 6.477202 3.647640 47 1 0 -2.175097 6.444815 3.602901 48 1 0 -1.273758 7.373834 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810736 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670116 4.225452 4.794528 0.000000 5 N 5.451625 3.867117 5.505349 2.815402 0.000000 6 N 5.960537 5.166401 6.111244 3.060952 1.347826 7 N 7.639490 5.310050 5.393162 4.404093 2.188708 8 N 2.556190 5.209860 7.475822 2.817028 4.361951 9 N 9.345987 12.642616 13.326364 9.087903 10.155177 10 C 7.238177 5.827330 6.001689 3.996201 2.079849 11 C 6.595570 4.004952 5.040204 3.731847 1.347073 12 C 4.076967 2.994266 5.793736 2.417205 1.447061 13 C 4.023610 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976447 5.885889 2.438193 3.838432 15 C 3.720589 3.835143 5.635431 2.917129 5.022882 16 C 1.736436 4.166703 7.190568 2.964318 4.260397 17 C 1.717912 6.238162 9.566617 5.032129 5.925708 18 C 2.540383 6.273259 8.849635 4.138599 5.333648 19 C 8.191569 11.527629 12.418414 8.057813 9.158767 20 C 3.985553 7.568801 9.580834 4.825054 6.040912 21 C 4.699343 8.633546 10.922374 6.141464 7.026909 22 C 6.073927 9.868245 11.742422 7.031891 7.936906 23 C 6.757824 10.155967 11.355243 6.836146 7.982937 24 C 6.292911 9.274056 10.072411 5.684890 7.129756 25 C 4.976891 7.950938 9.112613 4.546649 6.107111 26 C 5.236914 2.371300 3.619019 2.351409 2.971909 27 C 6.417848 3.623081 2.345834 2.644314 3.585695 28 C 7.574772 4.074994 1.341005 4.030285 4.588518 29 C 7.794426 3.615893 2.347044 4.940279 5.065952 30 C 6.857572 2.344731 3.605648 4.789937 4.649576 31 C 5.537865 1.354906 4.061305 3.675030 3.639858 32 H 8.034106 6.901149 6.642066 4.721646 3.120891 33 H 6.760416 3.395803 4.802938 4.210777 2.135760 34 H 4.205366 4.773924 5.746112 0.972757 3.140721 35 H 2.828369 2.243372 6.199588 3.356156 4.131413 36 H 2.455134 7.140607 10.644111 6.096377 6.852999 37 H 4.420620 8.617418 11.419637 6.632826 7.269965 38 H 6.775506 10.720855 12.782140 8.052007 8.784318 39 H 7.120268 9.737915 9.944876 5.875586 7.462976 40 H 4.914757 7.351035 8.118772 3.696922 5.610875 41 H 6.586725 4.512665 2.588674 2.254838 3.700621 42 H 8.827159 4.507285 2.583996 5.982533 6.027942 43 H 7.275884 2.555011 4.507107 5.755971 5.383190 44 H 4.111757 2.295068 6.112469 3.357627 2.080643 45 H 3.526800 3.830500 6.738972 2.718771 2.043214 46 H 4.207046 4.674915 5.559635 2.566787 5.119152 47 H 3.479362 4.404848 6.604570 3.910223 5.938444 48 H 4.615478 3.536414 4.889424 3.290642 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436818 6.405701 0.000000 9 N 9.177447 11.272452 7.630926 0.000000 10 C 1.319218 1.359549 5.720194 9.960073 0.000000 11 C 2.202878 1.318052 5.640463 11.334993 2.086254 12 C 2.428616 3.600623 3.343675 10.006076 3.468297 13 C 3.282240 4.354647 2.974709 10.029496 4.250828 14 C 4.603912 5.853077 2.480029 10.054715 5.700595 15 C 5.696967 6.841717 3.169465 10.357598 6.707054 16 C 4.717212 6.410200 1.300509 8.887025 5.976554 17 C 6.056538 8.053287 2.307886 7.753945 7.374219 18 C 5.254232 7.365548 1.381110 6.861773 6.557980 19 C 8.247690 10.398005 6.490366 1.157463 9.113811 20 C 5.635989 7.865970 2.466337 5.387514 6.860050 21 C 6.546172 8.797807 3.730683 4.830940 7.734434 22 C 7.268094 9.521965 4.876204 3.507834 8.350114 23 C 7.187012 9.399085 5.083942 2.596179 8.171449 24 C 6.365368 8.529368 4.251004 3.510837 7.343823 25 C 5.534581 7.720404 2.869713 4.834514 6.643770 26 C 3.992311 4.266893 4.441661 11.393030 4.587089 27 C 4.337153 4.297053 5.230356 11.618139 4.655447 28 C 5.409005 4.840127 6.579273 12.950010 5.483262 29 C 6.104359 5.325970 7.232529 14.005822 6.175500 30 C 5.864741 5.297519 6.688167 13.827660 6.123235 31 C 4.876343 4.788326 5.350247 12.582651 5.378703 32 H 2.098564 2.150842 6.344194 9.674598 1.080385 33 H 3.230979 2.148501 6.123953 12.272606 3.147721 34 H 3.130886 4.877383 2.023057 8.196996 4.237153 35 H 5.105588 6.117024 3.321580 10.946898 6.145491 36 H 6.932617 8.954740 3.349821 7.703171 8.239676 37 H 6.911683 9.119095 4.066201 5.637297 8.128177 38 H 8.099681 10.338040 5.836169 3.483492 9.153908 39 H 6.624440 8.674230 4.894678 3.489132 7.477841 40 H 5.118986 7.192611 2.519459 5.651795 6.197653 41 H 4.123082 4.345932 5.001584 10.847172 4.440237 42 H 7.042405 6.034598 8.308232 15.017955 6.986514 43 H 6.661945 5.989365 7.432218 14.714603 6.902749 44 H 3.259392 3.979993 4.039774 10.911126 4.128402 45 H 2.504562 4.191965 2.723086 9.139590 3.742409 46 H 5.560763 6.838818 2.974292 9.622594 6.552440 47 H 6.609014 7.846260 3.468899 10.533236 7.683287 48 H 6.028158 6.827841 4.174224 11.317476 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550320 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822709 3.914671 2.549686 1.534522 0.000000 16 C 5.430868 2.956594 2.519848 1.506411 2.483349 17 C 7.213135 4.763327 4.814478 3.913881 4.678571 18 C 6.663067 4.352668 4.273819 3.671171 4.347921 19 C 10.375027 8.932748 8.948892 8.928046 9.261668 20 C 7.379227 5.329546 5.293730 4.938770 5.480235 21 C 8.365612 6.359022 6.528085 6.144453 6.770243 22 C 9.247345 7.439743 7.599394 7.344420 7.884474 23 C 9.247080 7.634389 7.638518 7.541371 7.924495 24 C 8.364083 6.803401 6.618809 6.603729 6.863857 25 C 7.384388 5.606205 5.361134 5.240572 5.553000 26 C 3.205695 2.504699 1.524033 2.531524 3.010244 27 C 3.563764 3.561935 2.535709 3.626290 3.682864 28 C 4.199996 4.691983 3.806509 4.772756 4.695395 29 C 4.524829 5.047551 4.346576 5.123206 5.149160 30 C 4.242785 4.364587 3.842772 4.415540 4.690380 31 C 3.589833 3.090095 2.554055 3.111795 3.649894 32 H 3.129051 4.453272 5.177144 6.603830 7.549707 33 H 1.081621 2.862441 3.524229 4.819365 5.837316 34 H 4.268233 2.617540 1.931585 2.542247 3.114031 35 H 4.899232 2.769260 2.166084 1.093398 2.161026 36 H 8.139345 5.721726 5.872911 4.949941 5.678920 37 H 8.602108 6.501569 6.806659 6.302924 7.046978 38 H 10.085910 8.298513 8.558911 8.276393 8.866781 39 H 8.617465 7.270654 6.970674 7.085674 7.207289 40 H 6.830988 5.126516 4.649504 4.615093 4.773658 41 H 3.850614 3.808925 2.735909 3.877730 3.826519 42 H 5.347971 6.092030 5.429414 6.175791 6.119881 43 H 4.909743 5.041609 4.687472 5.084967 5.407192 44 H 2.750825 1.091679 2.187205 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760033 4.183189 46 H 5.977161 4.191801 2.764449 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861528 6.237672 5.764882 10.338650 6.787228 27 C 4.890996 7.260246 6.598828 10.626965 7.436417 28 C 6.141499 8.544425 7.948745 11.976804 8.818224 29 C 6.575618 8.973489 8.566964 12.993198 9.585393 30 C 5.852706 8.172986 7.947437 12.766194 9.097029 31 C 4.503404 6.807092 6.584410 11.502309 7.754230 32 H 6.765171 7.987422 7.079939 8.921723 7.171903 33 H 5.695446 7.607672 7.195570 11.282175 8.062643 34 H 2.528597 4.285036 3.268253 7.144373 3.860615 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354898 9.899632 7.007736 42 H 7.641419 10.040516 9.645605 14.019813 10.659513 43 H 6.483965 8.708280 8.626726 13.635177 9.850061 44 H 3.354169 5.081545 4.947946 9.821578 6.066602 45 H 2.562941 3.917231 3.497399 8.054345 4.422368 46 H 2.755919 4.794816 4.180332 8.563326 5.076352 47 H 2.696832 4.495054 4.398514 9.429378 5.584022 48 H 3.437351 5.711751 5.402551 10.237559 6.526031 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095299 9.064663 7.974345 6.757398 27 C 8.753692 9.675560 9.449543 8.246405 7.150936 28 C 10.135476 11.061964 10.819597 9.598907 8.523077 29 C 10.860855 11.886313 11.773404 10.611635 9.455960 30 C 10.304105 11.426248 11.474093 10.408333 9.168031 31 C 8.939532 10.082259 10.184393 9.166568 7.897615 32 H 7.961475 8.409819 8.122340 7.342220 6.833005 33 H 9.074351 10.042599 10.102569 9.204857 8.143734 34 H 5.179021 6.061210 5.892630 4.777448 3.602348 35 H 6.795756 8.068046 8.396393 7.547401 6.171041 36 H 2.926241 4.245353 5.259349 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153978 8.794085 7.535906 6.541446 42 H 11.940594 12.956670 12.818195 11.637404 10.501595 43 H 11.006190 12.180325 12.314502 11.298481 10.026344 44 H 7.009804 8.170414 8.493583 7.737326 6.503327 45 H 5.354452 6.448463 6.740268 6.029058 4.845176 46 H 6.433729 7.419223 7.289209 6.132035 4.900397 47 H 6.785130 7.937616 8.078450 7.110148 5.798189 48 H 7.830435 8.931645 8.923160 7.811626 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489720 6.288513 7.070874 7.125296 33 H 3.023673 3.474716 3.842820 3.850815 3.438831 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739619 4.020370 4.968549 5.018165 4.061895 36 H 7.288564 8.333958 9.611412 10.006654 9.159547 37 H 8.325744 9.173675 10.536564 11.145120 10.464835 38 H 10.067709 10.692655 12.078852 12.871386 12.364742 39 H 8.216004 8.306833 9.612535 10.720264 10.656629 40 H 5.950251 6.228673 7.581885 8.567265 8.372366 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894575 4.944689 4.015156 45 H 3.456323 4.470862 5.686728 6.108036 5.410791 46 H 3.350499 3.703014 4.814122 5.530152 5.300860 47 H 4.011209 4.738132 5.668117 6.001977 5.446019 48 H 2.670071 3.182465 3.949125 4.294570 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992462 4.162024 0.000000 34 H 4.436631 4.862877 4.853638 0.000000 35 H 2.791647 7.124064 4.752213 3.541859 0.000000 36 H 7.798278 8.806805 8.537955 5.323982 5.198300 37 H 9.082758 8.425510 9.243010 5.706011 6.799967 38 H 11.007770 9.174147 10.884084 7.083644 8.937506 39 H 9.486294 7.381347 9.486291 5.055296 8.092462 40 H 7.157363 6.448704 7.553577 2.814686 5.629190 41 H 3.371398 5.128031 4.042765 3.179068 4.515195 42 H 3.388392 7.834740 4.611950 6.934997 6.025918 43 H 2.133653 7.924415 3.976073 6.558098 4.528856 44 H 2.785124 5.162857 2.717449 3.615220 2.595563 45 H 4.093636 4.587896 3.808335 2.507207 3.089912 46 H 4.294053 7.284423 6.152549 2.665252 3.062199 47 H 4.448209 8.523816 6.767987 3.942097 2.518465 48 H 3.120801 7.771668 5.644168 3.757217 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879636 10.194100 7.491479 5.571805 42 H 11.069005 12.228262 13.945841 11.707575 9.593793 43 H 9.642461 11.080590 13.085185 11.601529 9.275516 44 H 5.970069 7.005053 8.972211 8.267483 6.075612 45 H 4.825255 5.458157 7.269065 6.604333 4.537439 46 H 5.807181 6.869188 8.447698 6.360257 4.012948 47 H 5.387673 6.975025 8.873104 7.526476 5.129230 48 H 6.709974 8.108906 9.924251 8.078626 5.685059 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488310 0.000000 45 H 4.550861 7.162898 6.057595 1.779488 0.000000 46 H 3.532092 6.495020 6.137265 4.755937 4.368287 47 H 4.903767 6.924686 6.030561 4.929584 4.843702 48 H 3.521084 5.198987 4.637149 4.447561 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242842850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000002 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2943 2766. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 -0.000004439 -0.000002169 2 9 -0.000001162 -0.000001870 -0.000000544 3 9 0.000001978 0.000004380 0.000001516 4 8 0.000000696 0.000001163 0.000000555 5 7 -0.000002932 0.000001098 0.000001222 6 7 -0.000002892 0.000001916 0.000001871 7 7 -0.000004052 0.000002791 0.000002542 8 7 0.000000689 -0.000001499 -0.000000949 9 7 0.000001230 0.000001669 0.000000345 10 6 -0.000003767 0.000003614 0.000003020 11 6 -0.000003806 0.000002147 0.000002324 12 6 -0.000001938 -0.000000583 0.000000306 13 6 -0.000000179 0.000000140 0.000000064 14 6 0.000001112 -0.000001505 -0.000000978 15 6 0.000002894 -0.000001195 -0.000001409 16 6 0.000000611 -0.000002154 -0.000001259 17 6 0.000000116 -0.000003776 -0.000001786 18 6 0.000000446 -0.000002372 -0.000001265 19 6 0.000001395 0.000000762 0.000000470 20 6 0.000000570 -0.000001447 -0.000000854 21 6 -0.000000135 -0.000002195 -0.000001206 22 6 -0.000000169 -0.000001317 -0.000000706 23 6 0.000000867 0.000000208 -0.000000283 24 6 0.000001595 0.000000992 -0.000000294 25 6 0.000001419 0.000000175 -0.000000361 26 6 0.000000173 0.000000623 0.000000171 27 6 0.000001104 0.000002190 0.000000759 28 6 0.000001078 0.000002812 0.000001044 29 6 0.000000644 0.000001888 0.000000654 30 6 -0.000000233 0.000000198 0.000000226 31 6 -0.000000496 -0.000000370 -0.000000072 32 1 -0.000004079 0.000004255 0.000003328 33 1 -0.000003492 0.000001365 0.000001758 34 1 0.000000679 0.000000910 0.000000123 35 1 0.000000309 -0.000002519 -0.000001362 36 1 -0.000000219 -0.000004853 -0.000002303 37 1 -0.000000849 -0.000003398 -0.000001395 38 1 -0.000000519 -0.000002026 -0.000000756 39 1 0.000002439 0.000002142 0.000000359 40 1 0.000002087 0.000000763 -0.000000248 41 1 0.000001501 0.000003084 0.000001021 42 1 0.000000695 0.000002325 0.000000948 43 1 -0.000000775 -0.000000601 -0.000000052 44 1 -0.000002673 -0.000001291 0.000000100 45 1 -0.000002234 -0.000000847 0.000000286 46 1 0.000003485 -0.000000204 -0.000001167 47 1 0.000003529 -0.000002323 -0.000002205 48 1 0.000003169 -0.000000824 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004853 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000107 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 2.32D-11 DEPred=-1.48D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.20173139D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.182266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964107 7.929959 6.648884 2 9 0 -2.037575 10.789923 2.893217 3 9 0 2.327149 9.578293 -0.075639 4 8 0 1.106924 8.410601 4.411573 5 7 0 1.141245 11.148677 5.066000 6 7 0 2.166190 10.869316 5.895507 7 7 0 2.746607 12.497990 4.439416 8 7 0 -0.478321 7.356324 6.487910 9 7 0 3.707269 4.247023 12.059632 10 6 0 3.101852 11.703111 5.483610 11 6 0 1.507993 12.114925 4.202018 12 6 0 -0.087022 10.386182 5.128828 13 6 0 -0.047948 9.169275 4.169089 14 6 0 -1.327985 8.296884 4.356256 15 6 0 -1.292856 7.067504 3.438569 16 6 0 -1.457408 7.850996 5.789332 17 6 0 -2.195843 7.247686 8.025654 18 6 0 -0.874415 7.014074 7.765970 19 6 0 2.936628 4.718679 11.336186 20 6 0 0.109128 6.433434 8.698337 21 6 0 -0.140593 6.390765 10.075613 22 6 0 0.781086 5.827135 10.943560 23 6 0 1.976453 5.303308 10.438310 24 6 0 2.241943 5.350171 9.065997 25 6 0 1.311234 5.912853 8.205212 26 6 0 0.046135 9.669474 2.732556 27 6 0 1.161518 9.374762 1.949902 28 6 0 1.245203 9.874602 0.659133 29 6 0 0.256643 10.669361 0.100957 30 6 0 -0.860706 10.970358 0.873270 31 6 0 -0.943757 10.468650 2.161018 32 1 0 4.072704 11.744269 5.955823 33 1 0 0.845866 12.498930 3.437798 34 1 0 1.017192 8.018943 5.297467 35 1 0 -2.197834 8.911676 4.109451 36 1 0 -2.752749 7.038267 8.926580 37 1 0 -1.053496 6.817963 10.477059 38 1 0 0.588031 5.797061 12.009905 39 1 0 3.171640 4.944579 8.683163 40 1 0 1.506334 5.947765 7.139657 41 1 0 1.959991 8.766599 2.354912 42 1 0 0.366808 11.039890 -0.911001 43 1 0 -1.666942 11.587376 0.494305 44 1 0 -0.928752 11.038032 4.887275 45 1 0 -0.183406 10.043587 6.160898 46 1 0 -0.398643 6.477188 3.647667 47 1 0 -2.175062 6.444789 3.602899 48 1 0 -1.273707 7.373801 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810705 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670104 4.225452 4.794531 0.000000 5 N 5.451567 3.867116 5.505355 2.815406 0.000000 6 N 5.960482 5.166400 6.111238 3.060945 1.347827 7 N 7.639432 5.310049 5.393172 4.404098 2.188708 8 N 2.556189 5.209865 7.475826 2.817033 4.361967 9 N 9.345987 12.642624 13.326365 9.087904 10.155205 10 C 7.238121 5.827329 6.001689 3.996201 2.079850 11 C 6.595511 4.004952 5.040226 3.731860 1.347073 12 C 4.076913 2.994264 5.793737 2.417205 1.447061 13 C 4.023589 2.865827 4.881199 1.402895 2.477229 14 C 2.840365 2.976448 5.885891 2.438191 3.838432 15 C 3.720622 3.835155 5.635437 2.917121 5.022883 16 C 1.736435 4.166697 7.190571 2.964317 4.260388 17 C 1.717912 6.238140 9.566615 5.032119 5.925659 18 C 2.540382 6.273253 8.849637 4.138596 5.333635 19 C 8.191569 11.527637 12.418417 8.057815 9.158794 20 C 3.985552 7.568801 9.580836 4.825053 6.040914 21 C 4.699343 8.633536 10.922363 6.141448 7.026881 22 C 6.073927 9.868238 11.742412 7.031879 7.936890 23 C 6.757823 10.155973 11.355246 6.836147 7.982958 24 C 6.292908 9.274070 10.072427 5.684906 7.129808 25 C 4.976889 7.950951 9.112630 4.546668 6.107160 26 C 5.236898 2.371300 3.619019 2.351411 2.971914 27 C 6.417840 3.623081 2.345834 2.644316 3.585701 28 C 7.574763 4.074994 1.341006 4.030288 4.588524 29 C 7.794414 3.615894 2.347043 4.940281 5.065957 30 C 6.857553 2.344731 3.605647 4.789938 4.649580 31 C 5.537843 1.354906 4.061304 3.675031 3.639861 32 H 8.034053 6.901148 6.642060 4.721642 3.120892 33 H 6.760360 3.395807 4.802974 4.210798 2.135761 34 H 4.205353 4.773924 5.746114 0.972757 3.140732 35 H 2.828368 2.243372 6.199583 3.356155 4.131417 36 H 2.455135 7.140579 10.644109 6.096365 6.852936 37 H 4.420622 8.617397 11.419615 6.632800 7.269905 38 H 6.775507 10.720843 12.782122 8.051988 8.784285 39 H 7.120266 9.737938 9.944903 5.875615 7.463055 40 H 4.914753 7.351057 8.118804 3.696963 5.610956 41 H 6.586722 4.512665 2.588674 2.254841 3.700626 42 H 8.827148 4.507285 2.583996 5.982535 6.027946 43 H 7.275862 2.555011 4.507107 5.755972 5.383193 44 H 4.111697 2.295063 6.112466 3.357627 2.080642 45 H 3.526734 3.830496 6.738975 2.718774 2.043214 46 H 4.207072 4.674930 5.559658 2.566782 5.119153 47 H 3.479418 4.404854 6.604573 3.910218 5.938444 48 H 4.615511 3.536436 4.889420 3.290624 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436834 6.405718 0.000000 9 N 9.177480 11.272490 7.630924 0.000000 10 C 1.319218 1.359549 5.720211 9.960113 0.000000 11 C 2.202878 1.318052 5.640481 11.335025 2.086254 12 C 2.428617 3.600622 3.343689 10.006096 3.468298 13 C 3.282235 4.354648 2.974717 10.029501 4.250827 14 C 4.603908 5.853077 2.480026 10.054709 5.700594 15 C 5.696957 6.841720 3.169442 10.357563 6.707049 16 C 4.717202 6.410193 1.300509 8.887023 5.976547 17 C 6.056489 8.053235 2.307887 7.753947 7.374169 18 C 5.254218 7.365535 1.381110 6.861773 6.557967 19 C 8.247721 10.398040 6.490365 1.157463 9.113849 20 C 5.635992 7.865974 2.466336 5.387515 6.860055 21 C 6.546141 8.797775 3.730681 4.830942 7.734401 22 C 7.268077 9.521947 4.876202 3.507836 8.350096 23 C 7.187037 9.399112 5.083940 2.596180 8.171478 24 C 6.365430 8.529434 4.251002 3.510836 7.343894 25 C 5.534638 7.720463 2.869711 4.834514 6.643833 26 C 3.992307 4.266899 4.441666 11.393035 4.587089 27 C 4.337148 4.297062 5.230361 11.618141 4.655448 28 C 5.409000 4.840136 6.579277 12.950011 5.483262 29 C 6.104356 5.325977 7.232534 14.005826 6.175501 30 C 5.864740 5.297524 6.688171 13.827665 6.123236 31 C 4.876342 4.788330 5.350252 12.582657 5.378704 32 H 2.098565 2.150842 6.344210 9.674644 1.080385 33 H 3.230980 2.148500 6.123973 12.272637 3.147721 34 H 3.130890 4.877396 2.023061 8.196998 4.237163 35 H 5.105591 6.117027 3.321583 10.946900 6.145494 36 H 6.932554 8.954671 3.349821 7.703174 8.239610 37 H 6.911617 9.119025 4.066199 5.637300 8.128106 38 H 8.099644 10.337999 5.836167 3.483495 9.153866 39 H 6.624535 8.674333 4.894677 3.489130 7.477952 40 H 5.119080 7.192707 2.519458 5.651796 6.197756 41 H 4.123075 4.345940 5.001590 10.847172 4.440236 42 H 7.042402 6.034606 8.308236 15.017958 6.986515 43 H 6.661944 5.989368 7.432221 14.714609 6.902750 44 H 3.259396 3.979990 4.039789 10.911150 4.128403 45 H 2.504568 4.191965 2.723104 9.139616 3.742413 46 H 5.560750 6.838824 2.974257 9.622542 6.552436 47 H 6.609006 7.846262 3.468878 10.533201 7.683284 48 H 6.028144 6.827842 4.174203 11.317434 6.888939 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331500 1.550319 0.000000 14 C 4.758571 2.549907 1.560318 0.000000 15 C 5.822720 3.914669 2.549685 1.534521 0.000000 16 C 5.430862 2.956584 2.519846 1.506411 2.483349 17 C 7.213085 4.763284 4.814462 3.913882 4.678589 18 C 6.663055 4.352657 4.273815 3.671169 4.347913 19 C 10.375057 8.932768 8.948898 8.928041 9.261635 20 C 7.379230 5.329548 5.293731 4.938766 5.480216 21 C 8.365582 6.359002 6.528072 6.144448 6.770232 22 C 9.247328 7.439733 7.599385 7.344414 7.884456 23 C 9.247103 7.634404 7.638523 7.541365 7.924465 24 C 8.364141 6.803438 6.618826 6.603723 6.863817 25 C 7.384441 5.606240 5.361152 5.240568 5.552963 26 C 3.205710 2.504700 1.524034 2.531524 3.010249 27 C 3.563785 3.561937 2.535710 3.626291 3.682869 28 C 4.200016 4.691984 3.806510 4.772757 4.695403 29 C 4.524846 5.047552 4.346577 5.123208 5.149172 30 C 4.242797 4.364587 3.842772 4.415541 4.690392 31 C 3.589844 3.090096 2.554055 3.111795 3.649904 32 H 3.129051 4.453273 5.177141 6.603827 7.549698 33 H 1.081621 2.862441 3.524244 4.819376 5.837338 34 H 4.268250 2.617546 1.931586 2.542241 3.114011 35 H 4.899237 2.769264 2.166084 1.093398 2.161026 36 H 8.139279 5.721674 5.872892 4.949943 5.678944 37 H 8.602044 6.501525 6.806635 6.302919 7.046978 38 H 10.085873 8.298491 8.558896 8.276387 8.866768 39 H 8.617554 7.270710 6.970701 7.085669 7.207240 40 H 6.831075 5.126574 4.649537 4.615089 4.773609 41 H 3.850635 3.808926 2.735910 3.877731 3.826520 42 H 5.347988 6.092031 5.429415 6.175792 6.119894 43 H 4.909751 5.041608 4.687471 5.084967 5.407205 44 H 2.750818 1.091680 2.187203 2.820507 4.242217 45 H 3.314888 1.091710 2.179467 2.760031 4.183184 46 H 5.977176 4.191799 2.764452 2.162653 1.091702 47 H 6.787804 4.714122 3.502571 2.171483 1.092275 48 H 5.787806 4.240591 2.809016 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230058 0.000000 21 C 4.715770 3.026664 2.502290 3.722124 1.400382 22 C 5.972683 4.403890 3.774465 2.455441 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764349 2.456651 2.420234 25 C 4.154306 3.756809 2.486500 3.724373 1.399727 26 C 3.861526 6.237660 5.764879 10.338655 6.787229 27 C 4.890997 7.260240 6.598827 10.626968 7.436418 28 C 6.141500 8.544420 7.948744 11.976808 8.818226 29 C 6.575618 8.973481 8.566962 12.993202 9.585394 30 C 5.852703 8.172972 7.947433 12.766199 9.097029 31 C 4.503400 6.807076 6.584406 11.502316 7.754230 32 H 6.765163 7.987373 7.079927 8.921765 7.171909 33 H 5.695443 7.607626 7.195560 11.282204 8.062648 34 H 2.528593 4.285024 3.268249 7.144376 3.860614 35 H 2.120206 4.255057 4.326947 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817166 2.738431 2.724065 4.589791 2.159492 38 H 6.862799 5.072329 4.650898 2.670714 3.405995 39 H 6.184627 5.877626 4.636228 2.672974 3.405275 40 H 3.772192 4.022549 2.682769 4.600788 2.148847 41 H 4.930738 7.192730 6.354900 9.899634 7.007738 42 H 7.641418 10.040508 9.645604 14.019818 10.659514 43 H 6.483960 8.708263 8.626720 13.635184 9.850060 44 H 3.354159 5.081502 4.947937 9.821601 6.066606 45 H 2.562928 3.917177 3.497385 8.054369 4.422372 46 H 2.755913 4.794827 4.180314 8.563277 5.076319 47 H 2.696838 4.495090 4.398515 9.429346 5.584008 48 H 3.437352 5.711769 5.402544 10.237521 6.526011 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043960 9.095291 9.064666 7.974360 6.757414 27 C 8.753680 9.675550 9.449546 8.246420 7.150953 28 C 10.135464 11.061954 10.819600 9.598922 8.523093 29 C 10.860844 11.886304 11.773408 10.611650 9.455976 30 C 10.304094 11.426240 11.474097 10.408347 9.168045 31 C 8.939521 10.082251 10.184397 9.166582 7.897630 32 H 7.961441 8.409800 8.122372 7.342298 6.833072 33 H 9.074324 10.042584 10.102592 9.204911 8.143784 34 H 5.179007 6.061199 5.892633 4.777465 3.602368 35 H 6.795758 8.068048 8.396395 7.547402 6.171042 36 H 2.926243 4.245355 5.259350 5.274093 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346632 9.153968 8.794087 7.535922 6.541464 42 H 11.940583 12.956661 12.818198 11.637419 10.501609 43 H 11.006178 12.180317 12.314506 11.298495 10.026356 44 H 7.009789 8.170409 8.493601 7.737362 6.503361 45 H 5.354431 6.448454 6.740288 6.029101 4.845218 46 H 6.433704 7.419190 7.289164 6.131978 4.900344 47 H 6.785131 7.937608 8.078422 7.110102 5.798146 48 H 7.830422 8.931624 8.923125 7.811582 6.529194 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384522 32 H 5.559450 5.489715 6.288509 7.070870 7.125294 33 H 3.023699 3.474751 3.842856 3.850846 3.438855 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739616 4.020366 4.968543 5.018160 4.061890 36 H 7.288549 8.333951 9.611404 10.006643 9.159529 37 H 8.325721 9.173653 10.536542 11.145098 10.464813 38 H 10.067693 10.692638 12.078834 12.871370 12.364727 39 H 8.216030 8.306860 9.612562 10.720289 10.656653 40 H 5.950281 6.228705 7.581915 8.567292 8.372391 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970371 4.894571 4.944685 4.015152 45 H 3.456325 4.470865 5.686730 6.108037 5.410790 46 H 3.350514 3.703031 4.814144 5.530177 5.300882 47 H 4.011210 4.738133 5.668120 6.001982 5.446024 48 H 2.670073 3.182460 3.949125 4.294581 3.925167 31 32 33 34 35 31 C 0.000000 32 H 6.418148 0.000000 33 H 2.992483 4.162024 0.000000 34 H 4.436631 4.862884 4.853659 0.000000 35 H 2.791643 7.124066 4.752222 3.541856 0.000000 36 H 7.798257 8.806740 8.537892 5.323969 5.198300 37 H 9.082736 8.425437 9.242951 5.705986 6.799969 38 H 11.007756 9.174102 10.884050 7.083627 8.937508 39 H 9.486318 7.381469 9.486374 5.055324 8.092463 40 H 7.157387 6.448812 7.553657 2.814730 5.629190 41 H 3.371398 5.128024 4.042797 3.179070 4.515192 42 H 3.388392 7.834736 4.611979 6.934998 6.025913 43 H 2.133653 7.924413 3.976089 6.558098 4.528851 44 H 2.785121 5.162860 2.717439 3.615225 2.595567 45 H 4.093636 4.587902 3.808331 2.507216 3.089916 46 H 4.294070 7.284413 6.152578 2.665227 3.062199 47 H 4.448212 8.523809 6.768005 3.942082 2.518461 48 H 3.120816 7.771653 5.644196 3.757191 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310840 0.000000 38 H 4.712568 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745743 4.295139 4.958358 2.482345 0.000000 41 H 8.269454 8.879614 10.194083 7.491508 5.571841 42 H 11.068994 12.228240 13.945825 11.707600 9.593819 43 H 9.642439 11.080568 13.085171 11.601552 9.275537 44 H 5.970014 7.005014 8.972194 8.267536 6.075663 45 H 4.825191 5.458109 7.269043 6.604395 4.537505 46 H 5.807198 6.869174 8.447670 6.360192 4.012882 47 H 5.387720 6.975045 8.873105 7.526416 5.129169 48 H 6.710000 8.108905 9.924235 8.078571 5.685009 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941253 4.488305 0.000000 45 H 4.550866 7.162899 6.057593 1.779488 0.000000 46 H 3.532106 6.495046 6.137286 4.755937 4.368279 47 H 4.903768 6.924692 6.030567 4.929583 4.843697 48 H 3.521071 5.198999 4.637170 4.447565 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723251 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2245735220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000019 0.000017 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3131 1476. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000288 -0.000004119 -0.000002042 2 9 -0.000001260 -0.000001944 -0.000000608 3 9 0.000001896 0.000004335 0.000001601 4 8 0.000000776 0.000001611 0.000000177 5 7 -0.000002691 0.000000867 0.000001704 6 7 -0.000003455 0.000002327 0.000002009 7 7 -0.000004385 0.000004153 0.000003310 8 7 0.000000890 -0.000001166 -0.000000782 9 7 0.000001334 0.000001531 0.000000604 10 6 -0.000003744 0.000002501 0.000002231 11 6 -0.000002941 0.000001492 0.000001299 12 6 -0.000002229 0.000000065 0.000000686 13 6 0.000000417 -0.000000336 -0.000000119 14 6 0.000000338 -0.000001661 -0.000001178 15 6 0.000002932 -0.000001275 -0.000001642 16 6 0.000000834 -0.000002354 -0.000001366 17 6 0.000000022 -0.000004120 -0.000002151 18 6 0.000000496 -0.000002148 -0.000001183 19 6 0.000000810 0.000001237 -0.000000341 20 6 0.000000623 -0.000001417 -0.000000971 21 6 -0.000000167 -0.000002210 -0.000000800 22 6 0.000000114 -0.000001529 -0.000000598 23 6 0.000001000 0.000000113 -0.000000186 24 6 0.000001899 0.000000851 0.000000183 25 6 0.000001554 0.000000178 -0.000000391 26 6 0.000000289 0.000000685 0.000000430 27 6 0.000000802 0.000002396 0.000000866 28 6 0.000001499 0.000002773 0.000000873 29 6 0.000000304 0.000001753 0.000000926 30 6 -0.000000315 0.000000292 0.000000100 31 6 -0.000000199 -0.000000271 0.000000025 32 1 -0.000004168 0.000004276 0.000003318 33 1 -0.000003651 0.000001227 0.000001737 34 1 0.000000717 0.000000799 0.000000359 35 1 0.000000358 -0.000002562 -0.000001234 36 1 -0.000000279 -0.000004955 -0.000002355 37 1 -0.000000875 -0.000003517 -0.000001437 38 1 -0.000000587 -0.000002074 -0.000000907 39 1 0.000002318 0.000002262 0.000000346 40 1 0.000002103 0.000000787 -0.000000224 41 1 0.000001556 0.000002963 0.000001052 42 1 0.000000720 0.000002349 0.000000859 43 1 -0.000000720 -0.000000582 -0.000000074 44 1 -0.000002572 -0.000001342 0.000000321 45 1 -0.000002205 -0.000000947 0.000000146 46 1 0.000003471 -0.000000261 -0.000001136 47 1 0.000003578 -0.000002269 -0.000002186 48 1 0.000003081 -0.000000766 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000710 RMS 0.000000126 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -9.09D-13 DEPred=-5.18D-11 R= 1.76D-02 Trust test= 1.76D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05363 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12974 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.73980922D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824691D-03 Quartic linear search produced a step of -0.50510. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 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0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90733 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13856 D100 0.00384 -0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10694 -0.00000 -0.00000 -0.00000 -0.00000 -3.10694 D102 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.822488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964116 7.929932 6.648877 2 9 0 -2.037572 10.789931 2.893223 3 9 0 2.327142 9.578285 -0.075641 4 8 0 1.106922 8.410598 4.411571 5 7 0 1.141256 11.148672 5.065995 6 7 0 2.166200 10.869313 5.895503 7 7 0 2.746621 12.497979 4.439404 8 7 0 -0.478320 7.356334 6.487914 9 7 0 3.707271 4.247042 12.059643 10 6 0 3.101864 11.703102 5.483600 11 6 0 1.508007 12.114913 4.202005 12 6 0 -0.087014 10.386183 5.128830 13 6 0 -0.047949 9.169275 4.169091 14 6 0 -1.327990 8.296890 4.356259 15 6 0 -1.292873 7.067515 3.438566 16 6 0 -1.457410 7.850996 5.789334 17 6 0 -2.195851 7.247657 8.025646 18 6 0 -0.874418 7.014067 7.765970 19 6 0 2.936631 4.718695 11.336193 20 6 0 0.109128 6.433434 8.698339 21 6 0 -0.140605 6.390745 10.075612 22 6 0 0.781076 5.827121 10.943561 23 6 0 1.976455 5.303318 10.438315 24 6 0 2.241957 5.350201 9.066005 25 6 0 1.311246 5.912877 8.205218 26 6 0 0.046134 9.669475 2.732558 27 6 0 1.161514 9.374760 1.949903 28 6 0 1.245200 9.874599 0.659134 29 6 0 0.256641 10.669362 0.100960 30 6 0 -0.860705 10.970364 0.873274 31 6 0 -0.943755 10.468656 2.161022 32 1 0 4.072716 11.744261 5.955814 33 1 0 0.845881 12.498913 3.437783 34 1 0 1.017192 8.018943 5.297467 35 1 0 -2.197836 8.911689 4.109462 36 1 0 -2.752761 7.038221 8.926566 37 1 0 -1.053518 6.817924 10.477055 38 1 0 0.588011 5.797031 12.009904 39 1 0 3.171663 4.944627 8.683175 40 1 0 1.506355 5.947803 7.139666 41 1 0 1.959986 8.766593 2.354911 42 1 0 0.366806 11.039891 -0.910999 43 1 0 -1.666939 11.587384 0.494311 44 1 0 -0.928743 11.038035 4.887283 45 1 0 -0.183393 10.043587 6.160901 46 1 0 -0.398659 6.477195 3.647654 47 1 0 -2.175078 6.444801 3.602901 48 1 0 -1.273732 7.373818 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810719 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451595 3.867115 5.505348 2.815404 0.000000 6 N 5.960510 5.166400 6.111237 3.060949 1.347826 7 N 7.639460 5.310047 5.393163 4.404098 2.188708 8 N 2.556190 5.209862 7.475824 2.817031 4.361962 9 N 9.345987 12.642621 13.326366 9.087905 10.155198 10 C 7.238149 5.827327 6.001684 3.996202 2.079849 11 C 6.595539 4.004949 5.040210 3.731854 1.347073 12 C 4.076938 2.994266 5.793736 2.417205 1.447061 13 C 4.023599 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438193 3.838432 15 C 3.720607 3.835147 5.635435 2.917125 5.022882 16 C 1.736436 4.166699 7.190570 2.964318 4.260393 17 C 1.717912 6.238150 9.566616 5.032124 5.925684 18 C 2.540383 6.273256 8.849636 4.138598 5.333644 19 C 8.191569 11.527635 12.418416 8.057815 9.158787 20 C 3.985552 7.568801 9.580835 4.825054 6.040917 21 C 4.699343 8.633541 10.922368 6.141456 7.026898 22 C 6.073927 9.868242 11.742417 7.031886 7.936902 23 C 6.757824 10.155971 11.355245 6.836148 7.982953 24 C 6.292910 9.274064 10.072420 5.684900 7.129789 25 C 4.976890 7.950946 9.112623 4.546660 6.107141 26 C 5.236905 2.371300 3.619019 2.351410 2.971909 27 C 6.417844 3.623081 2.345834 2.644315 3.585695 28 C 7.574767 4.074994 1.341006 4.030286 4.588518 29 C 7.794420 3.615893 2.347043 4.940280 5.065951 30 C 6.857562 2.344731 3.605647 4.789937 4.649575 31 C 5.537853 1.354906 4.061304 3.675030 3.639857 32 H 8.034081 6.901147 6.642057 4.721645 3.120891 33 H 6.760384 3.395801 4.802953 4.210787 2.135760 34 H 4.205360 4.773924 5.746113 0.972757 3.140728 35 H 2.828368 2.243371 6.199586 3.356156 4.131414 36 H 2.455135 7.140592 10.644110 6.096371 6.852969 37 H 4.420621 8.617407 11.419626 6.632813 7.269937 38 H 6.775506 10.720849 12.782131 8.051998 8.784305 39 H 7.120267 9.737928 9.944891 5.875603 7.463023 40 H 4.914755 7.351047 8.118790 3.696945 5.610922 41 H 6.586723 4.512665 2.588674 2.254839 3.700621 42 H 8.827153 4.507285 2.583996 5.982534 6.027941 43 H 7.275872 2.555011 4.507107 5.755971 5.383189 44 H 4.111723 2.295067 6.112468 3.357627 2.080643 45 H 3.526767 3.830499 6.738972 2.718772 2.043214 46 H 4.207061 4.674921 5.559647 2.566786 5.119153 47 H 3.479392 4.404850 6.604573 3.910221 5.938444 48 H 4.615495 3.536423 4.889423 3.290634 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436831 6.405713 0.000000 9 N 9.177472 11.272482 7.630926 0.000000 10 C 1.319218 1.359549 5.720207 9.960105 0.000000 11 C 2.202878 1.318052 5.640474 11.335017 2.086254 12 C 2.428617 3.600622 3.343683 10.006089 3.468297 13 C 3.282238 4.354648 2.974714 10.029500 4.250828 14 C 4.603911 5.853077 2.480028 10.054712 5.700596 15 C 5.696963 6.841719 3.169454 10.357580 6.707052 16 C 4.717209 6.410198 1.300509 8.887024 5.976553 17 C 6.056517 8.053263 2.307887 7.753946 7.374197 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247714 10.398033 6.490365 1.157463 9.113841 20 C 5.635997 7.865978 2.466336 5.387514 6.860060 21 C 6.546162 8.797796 3.730682 4.830941 7.734424 22 C 7.268092 9.521963 4.876203 3.507835 8.350113 23 C 7.187033 9.399108 5.083941 2.596179 8.171473 24 C 6.365408 8.529412 4.251003 3.510837 7.343870 25 C 5.534618 7.720443 2.869712 4.834514 6.643812 26 C 3.992307 4.266894 4.441664 11.393034 4.587086 27 C 4.337147 4.297055 5.230359 11.618142 4.655444 28 C 5.408998 4.840127 6.579276 12.950012 5.483257 29 C 6.104354 5.325968 7.232532 14.005825 6.175495 30 C 5.864737 5.297517 6.688170 13.827664 6.123232 31 C 4.876340 4.788324 5.350250 12.582655 5.378701 32 H 2.098565 2.150842 6.344207 9.674636 1.080385 33 H 3.230979 2.148501 6.123964 12.272628 3.147721 34 H 3.130890 4.877393 2.023060 8.196998 4.237161 35 H 5.105590 6.117025 3.321581 10.946899 6.145492 36 H 6.932589 8.954707 3.349821 7.703172 8.239646 37 H 6.911654 9.119063 4.066200 5.637298 8.128146 38 H 8.099668 10.338026 5.836168 3.483493 9.153894 39 H 6.624498 8.674294 4.894678 3.489131 7.477910 40 H 5.119043 7.192669 2.519459 5.651796 6.197715 41 H 4.123075 4.345935 5.001588 10.847173 4.440234 42 H 7.042400 6.034597 8.308234 15.017958 6.986509 43 H 6.661941 5.989362 7.432220 14.714607 6.902745 44 H 3.259394 3.979991 4.039781 10.911140 4.128402 45 H 2.504565 4.191965 2.723096 9.139604 3.742411 46 H 5.560758 6.838822 2.974275 9.622568 6.552440 47 H 6.609011 7.846262 3.468888 10.533217 7.683286 48 H 6.028152 6.827841 4.174214 11.317455 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956589 2.519847 1.506411 2.483349 17 C 7.213111 4.763305 4.814470 3.913882 4.678581 18 C 6.663063 4.352663 4.273817 3.671170 4.347917 19 C 10.375049 8.932761 8.948896 8.928043 9.261651 20 C 7.379233 5.329548 5.293731 4.938768 5.480226 21 C 8.365600 6.359013 6.528079 6.144450 6.770238 22 C 9.247341 7.439739 7.599390 7.344417 7.884465 23 C 9.247098 7.634399 7.638521 7.541368 7.924480 24 C 8.364120 6.803423 6.618819 6.603726 6.863837 25 C 7.384421 5.606225 5.361144 5.240570 5.552981 26 C 3.205700 2.504699 1.524033 2.531524 3.010246 27 C 3.563771 3.561935 2.535709 3.626291 3.682867 28 C 4.200001 4.691983 3.806509 4.772757 4.695399 29 C 4.524833 5.047551 4.346576 5.123207 5.149166 30 C 4.242787 4.364587 3.842772 4.415541 4.690385 31 C 3.589834 3.090096 2.554055 3.111795 3.649898 32 H 3.129051 4.453272 5.177143 6.603830 7.549704 33 H 1.081621 2.862440 3.524235 4.819368 5.837324 34 H 4.268243 2.617543 1.931586 2.542245 3.114021 35 H 4.899233 2.769262 2.166084 1.093398 2.161026 36 H 8.139313 5.721700 5.872902 4.949942 5.678933 37 H 8.602078 6.501546 6.806646 6.302921 7.046979 38 H 10.085896 8.298503 8.558904 8.276390 8.866775 39 H 8.617518 7.270686 6.970689 7.085672 7.207264 40 H 6.831039 5.126548 4.649522 4.615092 4.773633 41 H 3.850622 3.808925 2.735909 3.877731 3.826520 42 H 5.347975 6.092030 5.429414 6.175791 6.119887 43 H 4.909742 5.041609 4.687472 5.084967 5.407197 44 H 2.750822 1.091680 2.187204 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760033 4.183187 46 H 5.977168 4.191800 2.764451 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237666 5.764880 10.338653 6.787229 27 C 4.890997 7.260243 6.598828 10.626968 7.436418 28 C 6.141500 8.544422 7.948745 11.976807 8.818225 29 C 6.575618 8.973485 8.566963 12.993201 9.585394 30 C 5.852704 8.172978 7.947435 12.766198 9.097029 31 C 4.503402 6.807083 6.584408 11.502314 7.754230 32 H 6.765170 7.987402 7.079939 8.921758 7.171915 33 H 5.695443 7.607648 7.195566 11.282195 8.062648 34 H 2.528596 4.285030 3.268252 7.144375 3.860615 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738431 2.724065 4.589790 2.159492 38 H 6.862800 5.072329 4.650898 2.670714 3.405995 39 H 6.184628 5.877627 4.636229 2.672975 3.405275 40 H 3.772193 4.022550 2.682770 4.600787 2.148847 41 H 4.930737 7.192731 6.354899 9.899634 7.007737 42 H 7.641418 10.040512 9.645605 14.019817 10.659513 43 H 6.483962 8.708271 8.626723 13.635182 9.850061 44 H 3.354162 5.081521 4.947940 9.821590 6.066604 45 H 2.562936 3.917204 3.497393 8.054358 4.422371 46 H 2.755916 4.794823 4.180324 8.563301 5.076336 47 H 2.696835 4.495073 4.398514 9.429360 5.584015 48 H 3.437352 5.711760 5.402548 10.237540 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043966 9.095295 9.064665 7.974354 6.757407 27 C 8.753686 9.675555 9.449545 8.246414 7.150946 28 C 10.135470 11.061959 10.819599 9.598916 8.523086 29 C 10.860850 11.886309 11.773407 10.611644 9.455969 30 C 10.304099 11.426244 11.474096 10.408341 9.168039 31 C 8.939527 10.082255 10.184396 9.166576 7.897624 32 H 7.961466 8.409819 8.122368 7.342273 6.833051 33 H 9.074340 10.042595 10.102585 9.204890 8.143763 34 H 5.179014 6.061205 5.892633 4.777458 3.602360 35 H 6.795757 8.068047 8.396394 7.547402 6.171042 36 H 2.926242 4.245355 5.259350 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346637 9.153973 8.794087 7.535915 6.541456 42 H 11.940588 12.956666 12.818197 11.637413 10.501603 43 H 11.006184 12.180322 12.314505 11.298490 10.026351 44 H 7.009795 8.170411 8.493593 7.737346 6.503345 45 H 5.354442 6.448459 6.740279 6.029082 4.845199 46 H 6.433717 7.419207 7.289186 6.132006 4.900370 47 H 6.785131 7.937611 8.078435 7.110123 5.798166 48 H 7.830429 8.931634 8.923142 7.811604 6.529214 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559449 5.489714 6.288506 7.070867 7.125291 33 H 3.023682 3.474730 3.842834 3.850825 3.438837 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061892 36 H 7.288556 8.333955 9.611408 10.006648 9.159537 37 H 8.325732 9.173664 10.536553 11.145109 10.464824 38 H 10.067701 10.692646 12.078843 12.871378 12.364735 39 H 8.216019 8.306848 9.612550 10.720278 10.656643 40 H 5.950268 6.228691 7.581901 8.567280 8.372380 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015155 45 H 3.456324 4.470862 5.686728 6.108036 5.410791 46 H 3.350506 3.703023 4.814133 5.530164 5.300870 47 H 4.011210 4.738134 5.668120 6.001980 5.446021 48 H 2.670072 3.182464 3.949126 4.294576 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418146 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862884 4.853649 0.000000 35 H 2.791645 7.124065 4.752215 3.541858 0.000000 36 H 7.798267 8.806776 8.537922 5.323976 5.198300 37 H 9.082747 8.425479 9.242981 5.705998 6.799968 38 H 11.007764 9.174133 10.884070 7.083636 8.937507 39 H 9.486308 7.381424 9.486339 5.055312 8.092463 40 H 7.157376 6.448771 7.553622 2.814711 5.629190 41 H 3.371398 5.128025 4.042779 3.179068 4.515194 42 H 3.388392 7.834733 4.611959 6.934997 6.025916 43 H 2.133653 7.924410 3.976076 6.558098 4.528853 44 H 2.785124 5.162858 2.717444 3.615222 2.595564 45 H 4.093637 4.587898 3.808333 2.507211 3.089916 46 H 4.294061 7.284421 6.152562 2.665241 3.062199 47 H 4.448210 8.523814 6.767993 3.942090 2.518463 48 H 3.120808 7.771661 5.644178 3.757205 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482345 0.000000 41 H 8.269456 8.879625 10.194091 7.491495 5.571825 42 H 11.069000 12.228250 13.945833 11.707589 9.593807 43 H 9.642449 11.080579 13.085178 11.601543 9.275528 44 H 5.970039 7.005031 8.972202 8.267512 6.075639 45 H 4.825224 5.458133 7.269054 6.604367 4.537475 46 H 5.807191 6.869182 8.447685 6.360223 4.012915 47 H 5.387697 6.975035 8.873104 7.526444 5.129197 48 H 6.709987 8.108906 9.924243 8.078598 5.685034 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550862 7.162898 6.057595 1.779488 0.000000 46 H 3.532100 6.495032 6.137274 4.755936 4.368284 47 H 4.903769 6.924689 6.030563 4.929583 4.843701 48 H 3.521079 5.198993 4.637159 4.447563 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243870375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000009 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000004352 -0.000002163 2 9 -0.000001188 -0.000001887 -0.000000565 3 9 0.000001943 0.000004366 0.000001556 4 8 0.000000716 0.000001333 0.000000405 5 7 -0.000002923 0.000001049 0.000001260 6 7 -0.000003026 0.000002013 0.000002048 7 7 -0.000004234 0.000003154 0.000002794 8 7 0.000000752 -0.000001388 -0.000001046 9 7 0.000001304 0.000001572 0.000000461 10 6 -0.000003704 0.000003346 0.000002691 11 6 -0.000003451 0.000002044 0.000002025 12 6 -0.000002094 -0.000000422 0.000000398 13 6 -0.000000045 -0.000000058 0.000000011 14 6 0.000000851 -0.000001547 -0.000000974 15 6 0.000002900 -0.000001224 -0.000001495 16 6 0.000000637 -0.000002153 -0.000001344 17 6 0.000000060 -0.000003830 -0.000001922 18 6 0.000000418 -0.000002334 -0.000001088 19 6 0.000000888 0.000001132 -0.000000084 20 6 0.000000622 -0.000001435 -0.000000919 21 6 -0.000000117 -0.000002205 -0.000000990 22 6 0.000000161 -0.000001483 -0.000000720 23 6 0.000000999 0.000000114 -0.000000129 24 6 0.000001681 0.000000908 0.000000099 25 6 0.000001520 0.000000140 -0.000000350 26 6 0.000000232 0.000000600 0.000000251 27 6 0.000001004 0.000002277 0.000000783 28 6 0.000001204 0.000002813 0.000000981 29 6 0.000000565 0.000001814 0.000000746 30 6 -0.000000265 0.000000242 0.000000150 31 6 -0.000000426 -0.000000343 -0.000000011 32 1 -0.000004123 0.000004243 0.000003334 33 1 -0.000003528 0.000001305 0.000001798 34 1 0.000000700 0.000000842 0.000000231 35 1 0.000000359 -0.000002543 -0.000001315 36 1 -0.000000241 -0.000004885 -0.000002303 37 1 -0.000000874 -0.000003416 -0.000001424 38 1 -0.000000552 -0.000002021 -0.000000878 39 1 0.000002333 0.000002193 0.000000345 40 1 0.000002076 0.000000766 -0.000000273 41 1 0.000001516 0.000003051 0.000001029 42 1 0.000000700 0.000002331 0.000000923 43 1 -0.000000763 -0.000000597 -0.000000061 44 1 -0.000002616 -0.000001304 0.000000193 45 1 -0.000002202 -0.000000872 0.000000226 46 1 0.000003487 -0.000000232 -0.000001155 47 1 0.000003551 -0.000002312 -0.000002205 48 1 0.000003137 -0.000000805 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004885 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000074 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -4.91D-11 DEPred=-3.82D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.15930934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89485 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13176 A41 2.16387 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 -0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12499 A78 2.07842 -0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12138 0.00000 0.00000 0.00001 0.00001 3.12139 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 0.00001 0.00001 1.16887 D6 -0.95555 0.00000 0.00000 0.00001 0.00001 -0.95554 D7 -3.05165 -0.00000 0.00000 0.00001 0.00001 -3.05164 D8 0.00807 -0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D11 3.13684 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D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.318689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964099 7.929980 6.648892 2 9 0 -2.037576 10.789916 2.893214 3 9 0 2.327155 9.578293 -0.075636 4 8 0 1.106930 8.410608 4.411577 5 7 0 1.141239 11.148689 5.065993 6 7 0 2.166190 10.869337 5.895495 7 7 0 2.746587 12.498016 4.439402 8 7 0 -0.478318 7.356322 6.487912 9 7 0 3.707254 4.246985 12.059628 10 6 0 3.101843 11.703139 5.483595 11 6 0 1.507976 12.114939 4.202008 12 6 0 -0.087023 10.386186 5.128828 13 6 0 -0.047945 9.169277 4.169091 14 6 0 -1.327980 8.296883 4.356258 15 6 0 -1.292845 7.067501 3.438575 16 6 0 -1.457403 7.851000 5.789335 17 6 0 -2.195837 7.247703 8.025661 18 6 0 -0.874411 7.014079 7.765975 19 6 0 2.936617 4.718650 11.336184 20 6 0 0.109129 6.433432 8.698341 21 6 0 -0.140588 6.390768 10.075617 22 6 0 0.781088 5.827130 10.943562 23 6 0 1.976447 5.303289 10.438309 24 6 0 2.241933 5.350147 9.065995 25 6 0 1.311228 5.912836 8.205212 26 6 0 0.046139 9.669474 2.732557 27 6 0 1.161523 9.374764 1.949905 28 6 0 1.245208 9.874601 0.659135 29 6 0 0.256645 10.669354 0.100956 30 6 0 -0.860705 10.970350 0.873267 31 6 0 -0.943755 10.468645 2.161016 32 1 0 4.072696 11.744306 5.955804 33 1 0 0.845843 12.498938 3.437791 34 1 0 1.017198 8.018948 5.297471 35 1 0 -2.197829 8.911672 4.109450 36 1 0 -2.752743 7.038290 8.926589 37 1 0 -1.053485 6.817977 10.477065 38 1 0 0.588035 5.797059 12.009908 39 1 0 3.171624 4.944543 8.683160 40 1 0 1.506325 5.947744 7.139657 41 1 0 1.959998 8.766605 2.354918 42 1 0 0.366809 11.039881 -0.911004 43 1 0 -1.666944 11.587363 0.494300 44 1 0 -0.928758 11.038030 4.887277 45 1 0 -0.183400 10.043593 6.160899 46 1 0 -0.398631 6.477187 3.647677 47 1 0 -2.175050 6.444784 3.602905 48 1 0 -1.273694 7.373795 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810696 0.000000 3 F 8.713987 5.415992 0.000000 4 O 4.670102 4.225452 4.794530 0.000000 5 N 5.451555 3.867112 5.505351 2.815408 0.000000 6 N 5.960477 5.166396 6.111228 3.060946 1.347827 7 N 7.639420 5.310040 5.393169 4.404106 2.188708 8 N 2.556189 5.209866 7.475827 2.817037 4.361979 9 N 9.345986 12.642633 13.326370 9.087911 10.155239 10 C 7.238114 5.827322 6.001679 3.996206 2.079849 11 C 6.595497 4.004943 5.040225 3.731866 1.347073 12 C 4.076900 2.994265 5.793737 2.417205 1.447061 13 C 4.023584 2.865827 4.881198 1.402895 2.477229 14 C 2.840365 2.976447 5.885890 2.438192 3.838433 15 C 3.720630 3.835155 5.635438 2.917120 5.022883 16 C 1.736435 4.166695 7.190571 2.964318 4.260390 17 C 1.717912 6.238135 9.566615 5.032119 5.925656 18 C 2.540382 6.273252 8.849637 4.138598 5.333643 19 C 8.191568 11.527645 12.418421 8.057821 9.158825 20 C 3.985552 7.568804 9.580838 4.825057 6.040931 21 C 4.699343 8.633538 10.922363 6.141449 7.026893 22 C 6.073927 9.868243 11.742413 7.031882 7.936909 23 C 6.757823 10.155979 11.355250 6.836153 7.982986 24 C 6.292908 9.274078 10.072433 5.684916 7.129842 25 C 4.976888 7.950957 9.112635 4.546677 6.107188 26 C 5.236893 2.371300 3.619019 2.351410 2.971909 27 C 6.417837 3.623081 2.345834 2.644316 3.585697 28 C 7.574761 4.074994 1.341006 4.030287 4.588519 29 C 7.794410 3.615894 2.347043 4.940281 5.065951 30 C 6.857547 2.344731 3.605647 4.789938 4.649574 31 C 5.537837 1.354906 4.061304 3.675031 3.639856 32 H 8.034048 6.901141 6.642047 4.721646 3.120891 33 H 6.760341 3.395795 4.802980 4.210804 2.135761 34 H 4.205351 4.773924 5.746113 0.972757 3.140740 35 H 2.828366 2.243371 6.199581 3.356155 4.131416 36 H 2.455135 7.140573 10.644108 6.096365 6.852932 37 H 4.420622 8.617397 11.419613 6.632798 7.269910 38 H 6.775507 10.720847 12.782122 8.051989 8.784300 39 H 7.120265 9.737948 9.944912 5.875627 7.463095 40 H 4.914752 7.351063 8.118811 3.696976 5.610989 41 H 6.586720 4.512665 2.588674 2.254841 3.700624 42 H 8.827143 4.507285 2.583996 5.982535 6.027941 43 H 7.275855 2.555011 4.507107 5.755972 5.383187 44 H 4.111676 2.295065 6.112471 3.357627 2.080642 45 H 3.526724 3.830500 6.738973 2.718771 2.043214 46 H 4.207080 4.674931 5.559661 2.566783 5.119155 47 H 3.479431 4.404853 6.604573 3.910218 5.938445 48 H 4.615518 3.536437 4.889419 3.290623 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436851 6.405733 0.000000 9 N 9.177524 11.272544 7.630924 0.000000 10 C 1.319218 1.359549 5.720229 9.960170 0.000000 11 C 2.202878 1.318052 5.640492 11.335066 2.086254 12 C 2.428617 3.600622 3.343695 10.006114 3.468298 13 C 3.282235 4.354650 2.974720 10.029509 4.250828 14 C 4.603911 5.853079 2.480026 10.054708 5.700596 15 C 5.696959 6.841722 3.169437 10.357550 6.707051 16 C 4.717208 6.410196 1.300509 8.887023 5.976553 17 C 6.056493 8.053235 2.307887 7.753946 7.374173 18 C 5.254233 7.365547 1.381110 6.861772 6.557983 19 C 8.247763 10.398088 6.490364 1.157463 9.113901 20 C 5.636017 7.865997 2.466336 5.387514 6.860083 21 C 6.546161 8.797794 3.730681 4.830941 7.734424 22 C 7.268104 9.521975 4.876202 3.507835 8.350128 23 C 7.187075 9.399154 5.083940 2.596179 8.171524 24 C 6.365475 8.529483 4.251002 3.510836 7.343947 25 C 5.534677 7.720503 2.869712 4.834514 6.643878 26 C 3.992301 4.266895 4.441668 11.393042 4.587083 27 C 4.337140 4.297060 5.230363 11.618148 4.655441 28 C 5.408990 4.840131 6.579279 12.950018 5.483252 29 C 6.104346 5.325968 7.232535 14.005833 6.175489 30 C 5.864731 5.297513 6.688173 13.827673 6.123225 31 C 4.876335 4.788321 5.350254 12.582665 5.378696 32 H 2.098565 2.150842 6.344231 9.674711 1.080385 33 H 3.230980 2.148501 6.123981 12.272672 3.147721 34 H 3.130900 4.877410 2.023064 8.197004 4.237176 35 H 5.105592 6.117024 3.321583 10.946901 6.145494 36 H 6.932557 8.954668 3.349821 7.703173 8.239612 37 H 6.911628 9.119033 4.066199 5.637299 8.128119 38 H 8.099668 10.338024 5.836167 3.483494 9.153894 39 H 6.624587 8.674393 4.894677 3.489129 7.478015 40 H 5.119124 7.192752 2.519458 5.651795 6.197806 41 H 4.123067 4.345944 5.001592 10.847178 4.440232 42 H 7.042392 6.034596 8.308237 15.017966 6.986502 43 H 6.661936 5.989355 7.432222 14.714618 6.902738 44 H 3.259396 3.979989 4.039790 10.911165 4.128403 45 H 2.504569 4.191965 2.723112 9.139631 3.742413 46 H 5.560753 6.838831 2.974250 9.622526 6.552441 47 H 6.609009 7.846264 3.468872 10.533185 7.683287 48 H 6.028142 6.827841 4.174198 11.317422 6.888937 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331501 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822719 3.914669 2.549685 1.534521 0.000000 16 C 5.430862 2.956583 2.519845 1.506410 2.483349 17 C 7.213081 4.763278 4.814460 3.913882 4.678592 18 C 6.663062 4.352658 4.273816 3.671169 4.347911 19 C 10.375094 8.932784 8.948905 8.928040 9.261623 20 C 7.379248 5.329556 5.293734 4.938766 5.480210 21 C 8.365595 6.359006 6.528074 6.144448 6.770228 22 C 9.247349 7.439741 7.599388 7.344414 7.884450 23 C 9.247134 7.634419 7.638529 7.541365 7.924455 24 C 8.364179 6.803457 6.618835 6.603723 6.863805 25 C 7.384472 5.606256 5.361160 5.240567 5.552952 26 C 3.205707 2.504700 1.524034 2.531524 3.010250 27 C 3.563784 3.561936 2.535710 3.626291 3.682869 28 C 4.200014 4.691984 3.806509 4.772757 4.695403 29 C 4.524840 5.047552 4.346577 5.123207 5.149172 30 C 4.242788 4.364588 3.842772 4.415540 4.690392 31 C 3.589835 3.090096 2.554055 3.111795 3.649904 32 H 3.129051 4.453273 5.177142 6.603830 7.549701 33 H 1.081621 2.862440 3.524244 4.819373 5.837336 34 H 4.268260 2.617549 1.931587 2.542240 3.114007 35 H 4.899233 2.769265 2.166084 1.093398 2.161026 36 H 8.139272 5.721666 5.872889 4.949943 5.678948 37 H 8.602048 6.501524 6.806634 6.302919 7.046978 38 H 10.085891 8.298497 8.558898 8.276387 8.866762 39 H 8.617600 7.270732 6.970712 7.085668 7.207226 40 H 6.831111 5.126593 4.649547 4.615088 4.773595 41 H 3.850638 3.808926 2.735910 3.877731 3.826520 42 H 5.347981 6.092031 5.429415 6.175791 6.119893 43 H 4.909741 5.041609 4.687471 5.084966 5.407205 44 H 2.750817 1.091680 2.187203 2.820505 4.242216 45 H 3.314888 1.091710 2.179467 2.760034 4.183185 46 H 5.977180 4.191799 2.764453 2.162653 1.091702 47 H 6.787803 4.714122 3.502572 2.171483 1.092275 48 H 5.787804 4.240591 2.809015 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738640 6.610427 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026665 2.502291 3.722123 1.400382 22 C 5.972683 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937288 3.764349 2.456650 2.420233 25 C 4.154306 3.756808 2.486500 3.724373 1.399728 26 C 3.861525 6.237658 5.764879 10.338661 6.787231 27 C 4.890997 7.260239 6.598828 10.626974 7.436420 28 C 6.141500 8.544418 7.948745 11.976813 8.818228 29 C 6.575617 8.973478 8.566962 12.993209 9.585396 30 C 5.852702 8.172968 7.947433 12.766206 9.097031 31 C 4.503399 6.807072 6.584406 11.502323 7.754232 32 H 6.765171 7.987380 7.079946 8.921827 7.171941 33 H 5.695440 7.607617 7.195563 11.282235 8.062660 34 H 2.528594 4.285024 3.268250 7.144382 3.860617 35 H 2.120205 4.255057 4.326947 9.806612 5.702775 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738432 2.724065 4.589790 2.159492 38 H 6.862799 5.072330 4.650898 2.670713 3.405995 39 H 6.184627 5.877626 4.636228 2.672974 3.405275 40 H 3.772192 4.022548 2.682769 4.600787 2.148847 41 H 4.930739 7.192729 6.354901 9.899639 7.007740 42 H 7.641417 10.040505 9.645604 14.019824 10.659515 43 H 6.483959 8.708259 8.626720 13.635191 9.850062 44 H 3.354152 5.081488 4.947933 9.821613 6.066608 45 H 2.562930 3.917172 3.497388 8.054384 4.422380 46 H 2.755913 4.794829 4.180310 8.563262 5.076311 47 H 2.696839 4.495096 4.398512 9.429331 5.584001 48 H 3.437352 5.711771 5.402542 10.237509 6.526005 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043961 9.095293 9.064672 7.974368 6.757421 27 C 8.753680 9.675552 9.449551 8.246428 7.150959 28 C 10.135465 11.061956 10.819605 9.598929 8.523099 29 C 10.860845 11.886307 11.773413 10.611657 9.455981 30 C 10.304095 11.426243 11.474103 10.408354 9.168051 31 C 8.939522 10.082255 10.184403 9.166590 7.897636 32 H 7.961469 8.409839 8.122427 7.342360 6.833124 33 H 9.074333 10.042600 10.102618 9.204943 8.143809 34 H 5.179008 6.061201 5.892638 4.777474 3.602377 35 H 6.795759 8.068050 8.396396 7.547403 6.171043 36 H 2.926243 4.245356 5.259350 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154395 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346632 9.153969 8.794091 7.535930 6.541471 42 H 11.940584 12.956664 12.818203 11.637426 10.501615 43 H 11.006180 12.180321 12.314512 11.298502 10.026362 44 H 7.009788 8.170413 8.493611 7.737376 6.503372 45 H 5.354436 6.448462 6.740301 6.029118 4.845233 46 H 6.433697 7.419181 7.289150 6.131963 4.900330 47 H 6.785127 7.937600 8.078409 7.110086 5.798132 48 H 7.830418 8.931618 8.923115 7.811570 6.529184 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559444 5.489707 6.288497 7.070857 7.125282 33 H 3.023698 3.474755 3.842859 3.850844 3.438847 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739615 4.020365 4.968542 5.018158 4.061888 36 H 7.288546 8.333949 9.611403 10.006640 9.159525 37 H 8.325720 9.173651 10.536540 11.145097 10.464812 38 H 10.067695 10.692638 12.078835 12.871372 12.364730 39 H 8.216040 8.306870 9.612571 10.720298 10.656662 40 H 5.950289 6.228714 7.581922 8.567299 8.372397 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732432 3.970375 4.894576 4.944691 4.015157 45 H 3.456325 4.470863 5.686729 6.108038 5.410792 46 H 3.350516 3.703034 4.814146 5.530179 5.300884 47 H 4.011211 4.738134 5.668120 6.001981 5.446023 48 H 2.670073 3.182459 3.949125 4.294581 3.925168 31 32 33 34 35 31 C 0.000000 32 H 6.418139 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862897 4.853667 0.000000 35 H 2.791641 7.124067 4.752215 3.541856 0.000000 36 H 7.798253 8.806745 8.537881 5.323969 5.198300 37 H 9.082736 8.425453 9.242951 5.705984 6.799971 38 H 11.007759 9.174137 10.884064 7.083628 8.937510 39 H 9.486327 7.381543 9.486413 5.055335 8.092463 40 H 7.157395 6.448868 7.553687 2.814743 5.629190 41 H 3.371398 5.128019 4.042804 3.179069 4.515192 42 H 3.388392 7.834722 4.611978 6.934998 6.025911 43 H 2.133653 7.924401 3.976079 6.558098 4.528849 44 H 2.785125 5.162859 2.717438 3.615226 2.595565 45 H 4.093638 4.587902 3.808330 2.507216 3.089921 46 H 4.294072 7.284419 6.152581 2.665223 3.062199 47 H 4.448212 8.523814 6.768001 3.942079 2.518461 48 H 3.120817 7.771652 5.644193 3.757187 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310841 0.000000 38 H 4.712569 2.467077 0.000000 39 H 6.288176 4.957762 4.297554 0.000000 40 H 4.745742 4.295139 4.958357 2.482345 0.000000 41 H 8.269454 8.879612 10.194083 7.491518 5.571851 42 H 11.068992 12.228239 13.945827 11.707609 9.593826 43 H 9.642434 11.080568 13.085174 11.601561 9.275543 44 H 5.969999 7.005008 8.972197 8.267554 6.075677 45 H 4.825185 5.458108 7.269049 6.604415 4.537523 46 H 5.807202 6.869171 8.447662 6.360173 4.012865 47 H 5.387726 6.975045 8.873099 7.526396 5.129150 48 H 6.710003 8.108904 9.924230 8.078557 5.684996 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941259 4.488311 0.000000 45 H 4.550862 7.162900 6.057596 1.779488 0.000000 46 H 3.532109 6.495048 6.137288 4.755936 4.368279 47 H 4.903769 6.924690 6.030565 4.929581 4.843700 48 H 3.521070 5.198998 4.637171 4.447566 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368844 0.0723249 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241899750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000023 0.000014 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 -0.000004282 -0.000002070 2 9 -0.000001232 -0.000001906 -0.000000585 3 9 0.000001914 0.000004341 0.000001586 4 8 0.000000743 0.000001505 0.000000307 5 7 -0.000002651 0.000000771 0.000001581 6 7 -0.000003400 0.000002381 0.000002043 7 7 -0.000004211 0.000003792 0.000003052 8 7 0.000000921 -0.000001219 -0.000000784 9 7 0.000001323 0.000001582 0.000000568 10 6 -0.000003772 0.000002696 0.000002422 11 6 -0.000003213 0.000001766 0.000001611 12 6 -0.000002151 -0.000000056 0.000000576 13 6 0.000000283 -0.000000274 -0.000000089 14 6 0.000000508 -0.000001555 -0.000001165 15 6 0.000002915 -0.000001276 -0.000001596 16 6 0.000000871 -0.000002304 -0.000001292 17 6 0.000000074 -0.000004017 -0.000002090 18 6 0.000000443 -0.000002220 -0.000001246 19 6 0.000000975 0.000001086 -0.000000152 20 6 0.000000583 -0.000001426 -0.000000977 21 6 -0.000000207 -0.000002207 -0.000000854 22 6 0.000000003 -0.000001477 -0.000000599 23 6 0.000001000 0.000000124 -0.000000185 24 6 0.000001855 0.000000888 0.000000040 25 6 0.000001539 0.000000189 -0.000000427 26 6 0.000000234 0.000000670 0.000000355 27 6 0.000000841 0.000002348 0.000000866 28 6 0.000001432 0.000002780 0.000000873 29 6 0.000000353 0.000001791 0.000000891 30 6 -0.000000306 0.000000273 0.000000142 31 6 -0.000000252 -0.000000315 -0.000000029 32 1 -0.000004141 0.000004264 0.000003318 33 1 -0.000003628 0.000001267 0.000001724 34 1 0.000000697 0.000000835 0.000000288 35 1 0.000000350 -0.000002536 -0.000001263 36 1 -0.000000257 -0.000004916 -0.000002353 37 1 -0.000000865 -0.000003498 -0.000001443 38 1 -0.000000586 -0.000002065 -0.000000866 39 1 0.000002356 0.000002254 0.000000339 40 1 0.000002098 0.000000797 -0.000000215 41 1 0.000001548 0.000002980 0.000001043 42 1 0.000000719 0.000002349 0.000000872 43 1 -0.000000722 -0.000000583 -0.000000068 44 1 -0.000002598 -0.000001332 0.000000280 45 1 -0.000002213 -0.000000958 0.000000157 46 1 0.000003484 -0.000000251 -0.000001133 47 1 0.000003562 -0.000002287 -0.000002182 48 1 0.000003089 -0.000000768 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004916 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000090 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 6.87D-11 DEPred=-2.32D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05363 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12974 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.44190047D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.508014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964118 7.929927 6.648876 2 9 0 -2.037572 10.789933 2.893224 3 9 0 2.327140 9.578283 -0.075642 4 8 0 1.106921 8.410599 4.411571 5 7 0 1.141259 11.148671 5.065994 6 7 0 2.166199 10.869315 5.895506 7 7 0 2.746625 12.497976 4.439403 8 7 0 -0.478319 7.356337 6.487915 9 7 0 3.707270 4.247045 12.059646 10 6 0 3.101866 11.703101 5.483602 11 6 0 1.508013 12.114908 4.202001 12 6 0 -0.087013 10.386184 5.128831 13 6 0 -0.047949 9.169276 4.169091 14 6 0 -1.327991 8.296892 4.356260 15 6 0 -1.292876 7.067518 3.438565 16 6 0 -1.457410 7.850997 5.789334 17 6 0 -2.195852 7.247651 8.025644 18 6 0 -0.874417 7.014067 7.765970 19 6 0 2.936631 4.718697 11.336195 20 6 0 0.109129 6.433435 8.698339 21 6 0 -0.140607 6.390741 10.075612 22 6 0 0.781074 5.827117 10.943561 23 6 0 1.976456 5.303320 10.438316 24 6 0 2.241960 5.350207 9.066007 25 6 0 1.311250 5.912882 8.205220 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161513 9.374760 1.949902 28 6 0 1.245198 9.874598 0.659133 29 6 0 0.256639 10.669361 0.100959 30 6 0 -0.860706 10.970364 0.873275 31 6 0 -0.943756 10.468657 2.161023 32 1 0 4.072716 11.744260 5.955818 33 1 0 0.845889 12.498905 3.437776 34 1 0 1.017192 8.018944 5.297467 35 1 0 -2.197837 8.911691 4.109464 36 1 0 -2.752762 7.038213 8.926563 37 1 0 -1.053522 6.817915 10.477054 38 1 0 0.588007 5.797023 12.009904 39 1 0 3.171669 4.944638 8.683178 40 1 0 1.506361 5.947812 7.139668 41 1 0 1.959984 8.766592 2.354911 42 1 0 0.366804 11.039889 -0.911000 43 1 0 -1.666940 11.587385 0.494311 44 1 0 -0.928742 11.038037 4.887285 45 1 0 -0.183389 10.043587 6.160900 46 1 0 -0.398662 6.477197 3.647649 47 1 0 -2.175082 6.444804 3.602901 48 1 0 -1.273739 7.373822 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810722 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670111 4.225452 4.794528 0.000000 5 N 5.451600 3.867116 5.505347 2.815402 0.000000 6 N 5.960514 5.166401 6.111242 3.060951 1.347826 7 N 7.639466 5.310050 5.393162 4.404095 2.188708 8 N 2.556190 5.209862 7.475823 2.817030 4.361960 9 N 9.345987 12.642622 13.326367 9.087907 10.155197 10 C 7.238154 5.827329 6.001686 3.996201 2.079849 11 C 6.595545 4.004951 5.040205 3.731849 1.347073 12 C 4.076943 2.994266 5.793736 2.417204 1.447061 13 C 4.023600 2.865827 4.881198 1.402894 2.477227 14 C 2.840363 2.976446 5.885890 2.438193 3.838432 15 C 3.720604 3.835146 5.635434 2.917128 5.022882 16 C 1.736436 4.166700 7.190568 2.964318 4.260394 17 C 1.717912 6.238152 9.566615 5.032124 5.925689 18 C 2.540383 6.273256 8.849635 4.138598 5.333645 19 C 8.191568 11.527635 12.418416 8.057816 9.158785 20 C 3.985553 7.568802 9.580834 4.825055 6.040917 21 C 4.699343 8.633543 10.922369 6.141459 7.026902 22 C 6.073927 9.868244 11.742419 7.031888 7.936905 23 C 6.757824 10.155972 11.355245 6.836149 7.982952 24 C 6.292911 9.274064 10.072419 5.684900 7.129785 25 C 4.976891 7.950945 9.112621 4.546659 6.107137 26 C 5.236906 2.371300 3.619019 2.351409 2.971908 27 C 6.417844 3.623081 2.345834 2.644314 3.585693 28 C 7.574768 4.074995 1.341005 4.030286 4.588516 29 C 7.794420 3.615893 2.347044 4.940279 5.065950 30 C 6.857563 2.344731 3.605648 4.789937 4.649575 31 C 5.537855 1.354906 4.061305 3.675030 3.639857 32 H 8.034084 6.901148 6.642063 4.721646 3.120891 33 H 6.760390 3.395802 4.802941 4.210780 2.135760 34 H 4.205361 4.773924 5.746112 0.972757 3.140726 35 H 2.828367 2.243372 6.199587 3.356157 4.131415 36 H 2.455134 7.140594 10.644109 6.096372 6.852975 37 H 4.420621 8.617410 11.419628 6.632816 7.269944 38 H 6.775506 10.720852 12.782133 8.052000 8.784310 39 H 7.120268 9.737927 9.944889 5.875602 7.463016 40 H 4.914756 7.351046 8.118786 3.696942 5.610914 41 H 6.586723 4.512665 2.588674 2.254839 3.700619 42 H 8.827153 4.507285 2.583996 5.982533 6.027940 43 H 7.275874 2.555011 4.507107 5.755971 5.383190 44 H 4.111728 2.295069 6.112470 3.357627 2.080644 45 H 3.526773 3.830501 6.738971 2.718769 2.043214 46 H 4.207059 4.674919 5.559643 2.566788 5.119152 47 H 3.479386 4.404849 6.604572 3.910222 5.938444 48 H 4.615491 3.536420 4.889424 3.290638 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436828 6.405710 0.000000 9 N 9.177472 11.272480 7.630926 0.000000 10 C 1.319218 1.359549 5.720204 9.960103 0.000000 11 C 2.202878 1.318052 5.640472 11.335016 2.086253 12 C 2.428616 3.600623 3.343681 10.006089 3.468297 13 C 3.282240 4.354648 2.974712 10.029501 4.250828 14 C 4.603913 5.853078 2.480029 10.054714 5.700596 15 C 5.696967 6.841719 3.169457 10.357585 6.707053 16 C 4.717210 6.410198 1.300509 8.887024 5.976552 17 C 6.056519 8.053267 2.307887 7.753945 7.374200 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247713 10.398030 6.490365 1.157463 9.113838 20 C 5.635996 7.865977 2.466337 5.387514 6.860058 21 C 6.546164 8.797800 3.730683 4.830940 7.734426 22 C 7.268094 9.521965 4.876204 3.507833 8.350115 23 C 7.187032 9.399106 5.083942 2.596179 8.171471 24 C 6.365404 8.529405 4.251004 3.510837 7.343863 25 C 5.534613 7.720436 2.869713 4.834514 6.643804 26 C 3.992309 4.266894 4.441663 11.393035 4.587087 27 C 4.337151 4.297054 5.230357 11.618143 4.655446 28 C 5.409002 4.840127 6.579274 12.950013 5.483259 29 C 6.104357 5.325970 7.232530 14.005827 6.175498 30 C 5.864740 5.297519 6.688169 13.827665 6.123234 31 C 4.876342 4.788325 5.350249 12.582656 5.378702 32 H 2.098564 2.150842 6.344204 9.674632 1.080385 33 H 3.230979 2.148501 6.123960 12.272626 3.147721 34 H 3.130892 4.877390 2.023059 8.197000 4.237159 35 H 5.105590 6.117026 3.321581 10.946899 6.145492 36 H 6.932592 8.954713 3.349821 7.703171 8.239650 37 H 6.911659 9.119071 4.066200 5.637297 8.128152 38 H 8.099672 10.338031 5.836169 3.483491 9.153898 39 H 6.624491 8.674284 4.894679 3.489132 7.477899 40 H 5.119035 7.192658 2.519459 5.651796 6.197704 41 H 4.123080 4.345934 5.001586 10.847175 4.440235 42 H 7.042404 6.034598 8.308233 15.017960 6.986512 43 H 6.661944 5.989364 7.432219 14.714609 6.902748 44 H 3.259392 3.979993 4.039779 10.911138 4.128402 45 H 2.504562 4.191964 2.723094 9.139603 3.742409 46 H 5.560762 6.838822 2.974280 9.622575 6.552441 47 H 6.609014 7.846262 3.468890 10.533221 7.683287 48 H 6.028156 6.827842 4.174216 11.317461 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758567 2.549909 1.560319 0.000000 15 C 5.822711 3.914671 2.549686 1.534522 0.000000 16 C 5.430865 2.956590 2.519847 1.506410 2.483349 17 C 7.213116 4.763309 4.814471 3.913881 4.678579 18 C 6.663064 4.352664 4.273817 3.671170 4.347918 19 C 10.375047 8.932760 8.948897 8.928044 9.261655 20 C 7.379233 5.329549 5.293732 4.938769 5.480229 21 C 8.365605 6.359016 6.528081 6.144451 6.770240 22 C 9.247345 7.439742 7.599392 7.344418 7.884467 23 C 9.247096 7.634399 7.638522 7.541369 7.924484 24 C 8.364114 6.803421 6.618819 6.603728 6.863842 25 C 7.384416 5.606223 5.361143 5.240571 5.552986 26 C 3.205696 2.504699 1.524033 2.531524 3.010246 27 C 3.563765 3.561935 2.535709 3.626291 3.682867 28 C 4.199996 4.691983 3.806509 4.772757 4.695398 29 C 4.524830 5.047551 4.346576 5.123207 5.149163 30 C 4.242785 4.364587 3.842772 4.415540 4.690383 31 C 3.589833 3.090096 2.554055 3.111795 3.649897 32 H 3.129050 4.453272 5.177144 6.603831 7.549706 33 H 1.081621 2.862440 3.524230 4.819366 5.837318 34 H 4.268239 2.617543 1.931586 2.542246 3.114024 35 H 4.899233 2.769262 2.166085 1.093397 2.161026 36 H 8.139320 5.721704 5.872903 4.949941 5.678930 37 H 8.602086 6.501552 6.806649 6.302922 7.046979 38 H 10.085902 8.298507 8.558906 8.276391 8.866776 39 H 8.617509 7.270682 6.970688 7.085673 7.207270 40 H 6.831029 5.126544 4.649520 4.615093 4.773639 41 H 3.850616 3.808924 2.735909 3.877731 3.826520 42 H 5.347972 6.092030 5.429414 6.175791 6.119885 43 H 4.909743 5.041610 4.687472 5.084967 5.407195 44 H 2.750825 1.091679 2.187205 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760034 4.183188 46 H 5.977165 4.191801 2.764451 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171483 1.092275 48 H 5.787796 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722122 1.400382 22 C 5.972684 4.403890 3.774465 2.455439 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456649 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861526 6.237666 5.764880 10.338653 6.787229 27 C 4.890996 7.260242 6.598827 10.626968 7.436418 28 C 6.141499 8.544422 7.948744 11.976807 8.818225 29 C 6.575617 8.973485 8.566962 12.993201 9.585394 30 C 5.852704 8.172979 7.947435 12.766198 9.097029 31 C 4.503402 6.807084 6.584408 11.502314 7.754231 32 H 6.765169 7.987403 7.079937 8.921753 7.171912 33 H 5.695442 7.607653 7.195566 11.282193 8.062647 34 H 2.528596 4.285031 3.268252 7.144376 3.860615 35 H 2.120205 4.255055 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738431 2.724066 4.589789 2.159493 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930736 7.192729 6.354898 9.899634 7.007736 42 H 7.641418 10.040511 9.645604 14.019817 10.659513 43 H 6.483963 8.708273 8.626724 13.635182 9.850061 44 H 3.354163 5.081524 4.947940 9.821589 6.066603 45 H 2.562936 3.917209 3.497394 8.054356 4.422371 46 H 2.755918 4.794822 4.180327 8.563308 5.076341 47 H 2.696835 4.495069 4.398514 9.429363 5.584016 48 H 3.437352 5.711758 5.402549 10.237545 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043967 9.095297 9.064666 7.974353 6.757406 27 C 8.753687 9.675557 9.449546 8.246413 7.150945 28 C 10.135472 11.061960 10.819600 9.598915 8.523085 29 C 10.860851 11.886310 11.773407 10.611643 9.455968 30 C 10.304101 11.426246 11.474097 10.408341 9.168039 31 C 8.939528 10.082257 10.184396 9.166576 7.897623 32 H 7.961467 8.409820 8.122365 7.342265 6.833043 33 H 9.074344 10.042598 10.102584 9.204884 8.143757 34 H 5.179016 6.061207 5.892633 4.777458 3.602359 35 H 6.795756 8.068047 8.396394 7.547403 6.171042 36 H 2.926242 4.245354 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346638 9.153974 8.794087 7.535914 6.541454 42 H 11.940590 12.956667 12.818197 11.637412 10.501602 43 H 11.006186 12.180324 12.314506 11.298490 10.026351 44 H 7.009797 8.170412 8.493592 7.737343 6.503342 45 H 5.354445 6.448461 6.740278 6.029078 4.845195 46 H 6.433721 7.419212 7.289193 6.132014 4.900378 47 H 6.785130 7.937612 8.078437 7.110128 5.798171 48 H 7.830431 8.931638 8.923147 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489718 6.288511 7.070871 7.125294 33 H 3.023675 3.474719 3.842823 3.850817 3.438832 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061893 36 H 7.288557 8.333954 9.611408 10.006648 9.159539 37 H 8.325735 9.173666 10.536555 11.145111 10.464826 38 H 10.067703 10.692648 12.078845 12.871380 12.364737 39 H 8.216017 8.306847 9.612548 10.720276 10.656641 40 H 5.950266 6.228688 7.581898 8.567277 8.372378 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970375 4.894576 4.944691 4.015158 45 H 3.456323 4.470861 5.686727 6.108036 5.410791 46 H 3.350504 3.703020 4.814129 5.530160 5.300867 47 H 4.011210 4.738134 5.668119 6.001978 5.446021 48 H 2.670072 3.182465 3.949126 4.294573 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418148 0.000000 33 H 2.992462 4.162024 0.000000 34 H 4.436631 4.862883 4.853643 0.000000 35 H 2.791646 7.124066 4.752214 3.541859 0.000000 36 H 7.798268 8.806780 8.537929 5.323977 5.198298 37 H 9.082749 8.425484 9.242989 5.706001 6.799967 38 H 11.007766 9.174136 10.884076 7.083638 8.937507 39 H 9.486306 7.381412 9.486330 5.055310 8.092463 40 H 7.157375 6.448759 7.553612 2.814707 5.629191 41 H 3.371398 5.128029 4.042768 3.179068 4.515195 42 H 3.388391 7.834738 4.611952 6.934997 6.025917 43 H 2.133654 7.924413 3.976073 6.558098 4.528855 44 H 2.785126 5.162857 2.717448 3.615222 2.595565 45 H 4.093637 4.587895 3.808334 2.507208 3.089916 46 H 4.294058 7.284423 6.152554 2.665245 3.062199 47 H 4.448210 8.523816 6.767989 3.942092 2.518463 48 H 3.120805 7.771666 5.644171 3.757209 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712566 2.467076 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879627 10.194093 7.491493 5.571821 42 H 11.069000 12.228253 13.945835 11.707587 9.593805 43 H 9.642451 11.080582 13.085181 11.601542 9.275526 44 H 5.970043 7.005035 8.972204 8.267508 6.075635 45 H 4.825230 5.458138 7.269057 6.604361 4.537468 46 H 5.807190 6.869185 8.447689 6.360232 4.012923 47 H 5.387692 6.975033 8.873104 7.526450 5.129204 48 H 6.709984 8.108907 9.924246 8.078606 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941259 4.488312 0.000000 45 H 4.550860 7.162898 6.057596 1.779488 0.000000 46 H 3.532097 6.495027 6.137271 4.755938 4.368285 47 H 4.903768 6.924687 6.030563 4.929584 4.843701 48 H 3.521082 5.198990 4.637155 4.447563 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243450846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000025 -0.000015 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1455 580. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2421 620. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000186 -0.000004456 -0.000002186 2 9 -0.000001179 -0.000001855 -0.000000509 3 9 0.000001988 0.000004365 0.000001493 4 8 0.000000709 0.000001076 0.000000522 5 7 -0.000003047 0.000001409 0.000001252 6 7 -0.000002687 0.000001727 0.000001743 7 7 -0.000004028 0.000002634 0.000002458 8 7 0.000000626 -0.000001384 -0.000000883 9 7 0.000001203 0.000001662 0.000000295 10 6 -0.000003810 0.000003808 0.000003243 11 6 -0.000003989 0.000001968 0.000002312 12 6 -0.000001945 -0.000000655 0.000000292 13 6 -0.000000319 0.000000182 0.000000121 14 6 0.000001365 -0.000001455 -0.000000962 15 6 0.000002866 -0.000001182 -0.000001383 16 6 0.000000545 -0.000002228 -0.000001230 17 6 0.000000103 -0.000003893 -0.000001768 18 6 0.000000452 -0.000002313 -0.000001267 19 6 0.000001260 0.000000852 0.000000405 20 6 0.000000616 -0.000001438 -0.000000853 21 6 -0.000000101 -0.000002250 -0.000001230 22 6 0.000000011 -0.000001420 -0.000000804 23 6 0.000000906 0.000000193 -0.000000217 24 6 0.000001506 0.000001069 -0.000000144 25 6 0.000001434 0.000000190 -0.000000322 26 6 0.000000204 0.000000584 0.000000127 27 6 0.000001187 0.000002142 0.000000732 28 6 0.000000934 0.000002854 0.000001094 29 6 0.000000769 0.000001859 0.000000577 30 6 -0.000000212 0.000000198 0.000000245 31 6 -0.000000531 -0.000000342 -0.000000098 32 1 -0.000004042 0.000004258 0.000003344 33 1 -0.000003440 0.000001393 0.000001763 34 1 0.000000684 0.000000909 0.000000112 35 1 0.000000300 -0.000002459 -0.000001384 36 1 -0.000000236 -0.000004902 -0.000002302 37 1 -0.000000894 -0.000003416 -0.000001406 38 1 -0.000000539 -0.000002058 -0.000000803 39 1 0.000002419 0.000002180 0.000000368 40 1 0.000002084 0.000000791 -0.000000252 41 1 0.000001468 0.000003114 0.000001008 42 1 0.000000684 0.000002314 0.000000973 43 1 -0.000000796 -0.000000597 -0.000000045 44 1 -0.000002678 -0.000001267 0.000000081 45 1 -0.000002209 -0.000000789 0.000000285 46 1 0.000003490 -0.000000180 -0.000001174 47 1 0.000003505 -0.000002357 -0.000002208 48 1 0.000003177 -0.000000836 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000082 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -5.05D-11 DEPred=-3.51D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-8.92530907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824683D-03 Quartic linear search produced a step of -0.12627. Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 -0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 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0.00384 D101 -3.10694 0.00000 0.00000 -0.00000 0.00000 -3.10694 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 -0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.542457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929920 6.648874 2 9 0 -2.037571 10.789934 2.893221 3 9 0 2.327141 9.578277 -0.075642 4 8 0 1.106919 8.410596 4.411571 5 7 0 1.141258 11.148670 5.065998 6 7 0 2.166197 10.869311 5.895513 7 7 0 2.746628 12.497975 4.439414 8 7 0 -0.478320 7.356338 6.487914 9 7 0 3.707275 4.247047 12.059641 10 6 0 3.101865 11.703098 5.483614 11 6 0 1.508015 12.114910 4.202011 12 6 0 -0.087014 10.386184 5.128830 13 6 0 -0.047950 9.169276 4.169090 14 6 0 -1.327993 8.296893 4.356259 15 6 0 -1.292881 7.067520 3.438563 16 6 0 -1.457412 7.850996 5.789333 17 6 0 -2.195852 7.247649 8.025643 18 6 0 -0.874417 7.014067 7.765968 19 6 0 2.936635 4.718701 11.336192 20 6 0 0.109130 6.433437 8.698338 21 6 0 -0.140604 6.390745 10.075610 22 6 0 0.781078 5.827122 10.943559 23 6 0 1.976459 5.303324 10.438314 24 6 0 2.241961 5.350209 9.066004 25 6 0 1.311251 5.912884 8.205217 26 6 0 0.046133 9.669475 2.732557 27 6 0 1.161513 9.374756 1.949902 28 6 0 1.245199 9.874594 0.659132 29 6 0 0.256641 10.669357 0.100957 30 6 0 -0.860704 10.970362 0.873272 31 6 0 -0.943755 10.468656 2.161021 32 1 0 4.072715 11.744256 5.955832 33 1 0 0.845893 12.498911 3.437785 34 1 0 1.017190 8.018944 5.297468 35 1 0 -2.197838 8.911695 4.109465 36 1 0 -2.752762 7.038209 8.926562 37 1 0 -1.053519 6.817921 10.477053 38 1 0 0.588012 5.797030 12.009902 39 1 0 3.171669 4.944639 8.683174 40 1 0 1.506360 5.947812 7.139665 41 1 0 1.959983 8.766588 2.354911 42 1 0 0.366806 11.039884 -0.911002 43 1 0 -1.666938 11.587383 0.494307 44 1 0 -0.928741 11.038038 4.887281 45 1 0 -0.183396 10.043588 6.160899 46 1 0 -0.398665 6.477201 3.647643 47 1 0 -2.175085 6.444805 3.602903 48 1 0 -1.273749 7.373825 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670110 4.225452 4.794528 0.000000 5 N 5.451603 3.867119 5.505354 2.815404 0.000000 6 N 5.960514 5.166403 6.111249 3.060953 1.347826 7 N 7.639468 5.310054 5.393175 4.404098 2.188708 8 N 2.556190 5.209862 7.475820 2.817027 4.361956 9 N 9.345986 12.642621 13.326360 9.087902 10.155189 10 C 7.238155 5.827333 6.001699 3.996205 2.079849 11 C 6.595549 4.004956 5.040218 3.731854 1.347073 12 C 4.076948 2.994266 5.793737 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402894 2.477229 14 C 2.840363 2.976446 5.885890 2.438193 3.838432 15 C 3.720600 3.835143 5.635432 2.917128 5.022884 16 C 1.736436 4.166701 7.190568 2.964316 4.260393 17 C 1.717912 6.238156 9.566614 5.032122 5.925687 18 C 2.540383 6.273258 8.849633 4.138595 5.333641 19 C 8.191568 11.527634 12.418411 8.057812 9.158778 20 C 3.985552 7.568802 9.580831 4.825050 6.040910 21 C 4.699343 8.633543 10.922365 6.141454 7.026893 22 C 6.073927 9.868243 11.742413 7.031883 7.936896 23 C 6.757824 10.155971 11.355240 6.836144 7.982944 24 C 6.292910 9.274063 10.072413 5.684896 7.129778 25 C 4.976890 7.950945 9.112616 4.546655 6.107131 26 C 5.236909 2.371300 3.619019 2.351410 2.971913 27 C 6.417845 3.623081 2.345834 2.644315 3.585699 28 C 7.574769 4.074995 1.341005 4.030286 4.588523 29 C 7.794423 3.615893 2.347043 4.940280 5.065957 30 C 6.857567 2.344731 3.605647 4.789937 4.649581 31 C 5.537859 1.354906 4.061304 3.675030 3.639862 32 H 8.034084 6.901152 6.642076 4.721649 3.120891 33 H 6.760397 3.395809 4.802955 4.210785 2.135760 34 H 4.205360 4.773924 5.746112 0.972757 3.140725 35 H 2.828368 2.243372 6.199588 3.356156 4.131413 36 H 2.455134 7.140598 10.644108 6.096370 6.852973 37 H 4.420621 8.617410 11.419623 6.632810 7.269934 38 H 6.775506 10.720851 12.782127 8.051995 8.784300 39 H 7.120266 9.737927 9.944883 5.875598 7.463011 40 H 4.914755 7.351046 8.118782 3.696939 5.610910 41 H 6.586723 4.512665 2.588674 2.254839 3.700624 42 H 8.827156 4.507285 2.583996 5.982534 6.027947 43 H 7.275878 2.555011 4.507107 5.755971 5.383195 44 H 4.111737 2.295067 6.112469 3.357627 2.080643 45 H 3.526775 3.830499 6.738973 2.718772 2.043214 46 H 4.207058 4.674915 5.559635 2.566785 5.119152 47 H 3.479379 4.404850 6.604573 3.910221 5.938445 48 H 4.615487 3.536415 4.889427 3.290643 5.219339 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405706 0.000000 9 N 9.177460 11.272466 7.630926 0.000000 10 C 1.319218 1.359549 5.720198 9.960088 0.000000 11 C 2.202878 1.318052 5.640469 11.335006 2.086254 12 C 2.428617 3.600622 3.343680 10.006087 3.468298 13 C 3.282241 4.354650 2.974711 10.029498 4.250831 14 C 4.603912 5.853079 2.480028 10.054714 5.700597 15 C 5.696968 6.841723 3.169458 10.357587 6.707057 16 C 4.717207 6.410197 1.300509 8.887024 5.976551 17 C 6.056514 8.053264 2.307886 7.753945 7.374195 18 C 5.254222 7.365539 1.381110 6.861772 6.557971 19 C 8.247701 10.398017 6.490366 1.157463 9.113824 20 C 5.635986 7.865967 2.466337 5.387514 6.860047 21 C 6.546152 8.797787 3.730682 4.830941 7.734412 22 C 7.268081 9.521951 4.876203 3.507835 8.350099 23 C 7.187020 9.399093 5.083942 2.596179 8.171457 24 C 6.365394 8.529395 4.251004 3.510836 7.343851 25 C 5.534604 7.720428 2.869713 4.834514 6.643795 26 C 3.992314 4.266901 4.441661 11.393032 4.587094 27 C 4.337157 4.297064 5.230355 11.618138 4.655455 28 C 5.409009 4.840139 6.579272 12.950008 5.483271 29 C 6.104364 5.325982 7.232529 14.005822 6.175509 30 C 5.864746 5.297529 6.688168 13.827662 6.123243 31 C 4.876347 4.788333 5.350248 12.582654 5.378709 32 H 2.098565 2.150842 6.344198 9.674614 1.080385 33 H 3.230979 2.148501 6.123960 12.272618 3.147721 34 H 3.130890 4.877390 2.023056 8.196996 4.237159 35 H 5.105588 6.117026 3.321580 10.946899 6.145492 36 H 6.932587 8.954709 3.349821 7.703170 8.239645 37 H 6.911646 9.119057 4.066199 5.637298 8.128137 38 H 8.099658 10.338015 5.836168 3.483493 9.153881 39 H 6.624483 8.674275 4.894679 3.489131 7.477890 40 H 5.119029 7.192652 2.519460 5.651795 6.197698 41 H 4.123085 4.345941 5.001584 10.847168 4.440244 42 H 7.042411 6.034612 8.308232 15.017954 6.986524 43 H 6.661949 5.989374 7.432219 14.714606 6.902756 44 H 3.259393 3.979991 4.039780 10.911139 4.128402 45 H 2.504563 4.191964 2.723092 9.139603 3.742410 46 H 5.560762 6.838822 2.974284 9.622580 6.552442 47 H 6.609013 7.846265 3.468889 10.533220 7.683288 48 H 6.028161 6.827850 4.174219 11.317466 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331497 1.550320 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822715 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956590 2.519847 1.506411 2.483349 17 C 7.213115 4.763310 4.814471 3.913881 4.678579 18 C 6.663061 4.352663 4.273816 3.671170 4.347919 19 C 10.375038 8.932758 8.948895 8.928044 9.261658 20 C 7.379226 5.329547 5.293729 4.938769 5.480230 21 C 8.365595 6.359012 6.528078 6.144450 6.770241 22 C 9.247334 7.439738 7.599389 7.344418 7.884469 23 C 9.247087 7.634396 7.638519 7.541369 7.924486 24 C 8.364107 6.803419 6.618816 6.603728 6.863845 25 C 7.384410 5.606221 5.361141 5.240571 5.552988 26 C 3.205706 2.504700 1.524033 2.531524 3.010244 27 C 3.563777 3.561936 2.535709 3.626291 3.682866 28 C 4.200010 4.691984 3.806509 4.772757 4.695396 29 C 4.524843 5.047553 4.346576 5.123206 5.149161 30 C 4.242797 4.364588 3.842772 4.415540 4.690380 31 C 3.589843 3.090097 2.554055 3.111794 3.649894 32 H 3.129051 4.453273 5.177146 6.603831 7.549709 33 H 1.081621 2.862440 3.524236 4.819370 5.837325 34 H 4.268241 2.617543 1.931586 2.542245 3.114027 35 H 4.899234 2.769259 2.166084 1.093398 2.161027 36 H 8.139318 5.721706 5.872903 4.949942 5.678930 37 H 8.602075 6.501548 6.806646 6.302921 7.046980 38 H 10.085890 8.298503 8.558903 8.276390 8.866778 39 H 8.617504 7.270681 6.970686 7.085673 7.207273 40 H 6.831026 5.126543 4.649519 4.615094 4.773642 41 H 3.850625 3.808925 2.735909 3.877731 3.826521 42 H 5.347985 6.092032 5.429414 6.175791 6.119882 43 H 4.909753 5.041610 4.687472 5.084966 5.407191 44 H 2.750823 1.091679 2.187205 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760031 4.183186 46 H 5.977166 4.191800 2.764448 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787805 4.240592 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937288 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724372 1.399728 26 C 3.861527 6.237667 5.764879 10.338651 6.787227 27 C 4.890996 7.260242 6.598825 10.626964 7.436414 28 C 6.141499 8.544422 7.948742 11.976802 8.818222 29 C 6.575618 8.973486 8.566962 12.993197 9.585391 30 C 5.852705 8.172981 7.947435 12.766195 9.097028 31 C 4.503402 6.807086 6.584408 11.502312 7.754229 32 H 6.765167 7.987397 7.079929 8.921736 7.171899 33 H 5.695445 7.607654 7.195565 11.282186 8.062643 34 H 2.528594 4.285028 3.268248 7.144373 3.860611 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817167 2.738431 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877626 4.636229 2.672974 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930735 7.192728 6.354895 9.899629 7.007732 42 H 7.641418 10.040512 9.645603 14.019813 10.659511 43 H 6.483963 8.708275 8.626724 13.635180 9.850060 44 H 3.354166 5.081529 4.947943 9.821589 6.066604 45 H 2.562935 3.917208 3.497392 8.054357 4.422370 46 H 2.755920 4.794826 4.180331 8.563314 5.076346 47 H 2.696832 4.495066 4.398512 9.429362 5.584015 48 H 3.437352 5.711758 5.402551 10.237550 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043965 9.095294 9.064663 7.974351 6.757404 27 C 8.753683 9.675552 9.449542 8.246409 7.150941 28 C 10.135468 11.061956 10.819595 9.598911 8.523081 29 C 10.860848 11.886307 11.773403 10.611640 9.455965 30 C 10.304099 11.426244 11.474094 10.408338 9.168036 31 C 8.939527 10.082255 10.184394 9.166574 7.897621 32 H 7.961451 8.409802 8.122348 7.342252 6.833031 33 H 9.074337 10.042590 10.102577 9.204879 8.143754 34 H 5.179011 6.061202 5.892629 4.777455 3.602356 35 H 6.795755 8.068046 8.396393 7.547402 6.171042 36 H 2.926242 4.245354 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346634 9.153969 8.794081 7.535909 6.541450 42 H 11.940587 12.956664 12.818193 11.637408 10.501598 43 H 11.006185 12.180322 12.314504 11.298487 10.026349 44 H 7.009797 8.170412 8.493592 7.737343 6.503343 45 H 5.354442 6.448459 6.740278 6.029079 4.845195 46 H 6.433727 7.419218 7.289199 6.132019 4.900383 47 H 6.785129 7.937611 8.078437 7.110128 5.798170 48 H 7.830433 8.931640 8.923151 7.811615 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489727 6.288522 7.070883 7.125303 33 H 3.023686 3.474732 3.842838 3.850832 3.438847 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020370 4.968549 5.018165 4.061894 36 H 7.288558 8.333954 9.611408 10.006650 9.159541 37 H 8.325732 9.173662 10.536552 11.145108 10.464824 38 H 10.067700 10.692644 12.078841 12.871377 12.364735 39 H 8.216015 8.306842 9.612544 10.720272 10.656639 40 H 5.950264 6.228684 7.581895 8.567274 8.372376 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350498 3.703013 4.814121 5.530151 5.300859 47 H 4.011210 4.738134 5.668119 6.001979 5.446021 48 H 2.670073 3.182469 3.949128 4.294572 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862882 4.853645 0.000000 35 H 2.791646 7.124065 4.752217 3.541858 0.000000 36 H 7.798271 8.806772 8.537931 5.323974 5.198299 37 H 9.082748 8.425466 9.242981 5.705996 6.799965 38 H 11.007764 9.174116 10.884066 7.083633 8.937505 39 H 9.486304 7.381400 9.486326 5.055308 8.092463 40 H 7.157373 6.448752 7.553611 2.814705 5.629191 41 H 3.371398 5.128037 4.042778 3.179068 4.515196 42 H 3.388392 7.834750 4.611967 6.934997 6.025918 43 H 2.133653 7.924422 3.976086 6.558098 4.528855 44 H 2.785124 5.162858 2.717446 3.615222 2.595562 45 H 4.093636 4.587897 3.808333 2.507210 3.089909 46 H 4.294051 7.284424 6.152557 2.665247 3.062199 47 H 4.448210 8.523817 6.767996 3.942091 2.518466 48 H 3.120802 7.771674 5.644181 3.757215 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310839 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957762 4.297554 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269453 8.879622 10.194088 7.491488 5.571817 42 H 11.069001 12.228250 13.945832 11.707583 9.593802 43 H 9.642454 11.080580 13.085179 11.601539 9.275525 44 H 5.970049 7.005035 8.972204 8.267508 6.075636 45 H 4.825229 5.458134 7.269054 6.604363 4.537470 46 H 5.807193 6.869190 8.447695 6.360237 4.012928 47 H 5.387688 6.975031 8.873103 7.526449 5.129203 48 H 6.709983 8.108908 9.924248 8.078611 5.685045 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488310 0.000000 45 H 4.550862 7.162899 6.057596 1.779488 0.000000 46 H 3.532092 6.495019 6.137263 4.755935 4.368285 47 H 4.903769 6.924688 6.030563 4.929583 4.843698 48 H 3.521088 5.198989 4.637149 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242026966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000007 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2367 857. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2346 1316. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 -0.000004112 -0.000002089 2 9 -0.000001179 -0.000001936 -0.000000562 3 9 0.000002024 0.000004357 0.000001500 4 8 0.000000831 0.000001352 0.000000321 5 7 -0.000003047 0.000001436 0.000001379 6 7 -0.000002971 0.000001872 0.000001850 7 7 -0.000004122 0.000003334 0.000002852 8 7 0.000000700 -0.000001332 -0.000000804 9 7 0.000001266 0.000001636 0.000000516 10 6 -0.000003740 0.000003330 0.000002747 11 6 -0.000003576 0.000001436 0.000001888 12 6 -0.000002045 -0.000000491 0.000000497 13 6 -0.000000053 0.000000102 0.000000033 14 6 0.000000918 -0.000001538 -0.000001012 15 6 0.000002909 -0.000001200 -0.000001469 16 6 0.000000605 -0.000002392 -0.000001311 17 6 0.000000032 -0.000004093 -0.000001937 18 6 0.000000506 -0.000002219 -0.000001230 19 6 0.000000937 0.000001065 -0.000000145 20 6 0.000000610 -0.000001426 -0.000000894 21 6 -0.000000130 -0.000002240 -0.000001061 22 6 0.000000176 -0.000001550 -0.000000729 23 6 0.000000970 0.000000135 -0.000000106 24 6 0.000001695 0.000000966 0.000000092 25 6 0.000001478 0.000000185 -0.000000351 26 6 0.000000282 0.000000644 0.000000309 27 6 0.000001082 0.000002255 0.000000731 28 6 0.000001027 0.000002841 0.000001088 29 6 0.000000622 0.000001804 0.000000711 30 6 -0.000000229 0.000000227 0.000000131 31 6 -0.000000443 -0.000000263 0.000000014 32 1 -0.000004103 0.000004265 0.000003331 33 1 -0.000003535 0.000001325 0.000001729 34 1 0.000000660 0.000000850 0.000000233 35 1 0.000000300 -0.000002565 -0.000001360 36 1 -0.000000268 -0.000004929 -0.000002317 37 1 -0.000000900 -0.000003463 -0.000001417 38 1 -0.000000577 -0.000002061 -0.000000884 39 1 0.000002358 0.000002246 0.000000358 40 1 0.000002099 0.000000806 -0.000000244 41 1 0.000001494 0.000003057 0.000001015 42 1 0.000000688 0.000002336 0.000000939 43 1 -0.000000769 -0.000000588 -0.000000055 44 1 -0.000002633 -0.000001299 0.000000152 45 1 -0.000002217 -0.000000818 0.000000261 46 1 0.000003480 -0.000000234 -0.000001135 47 1 0.000003536 -0.000002301 -0.000002228 48 1 0.000003162 -0.000000812 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004929 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000079 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 5.91D-12 DEPred=-5.54D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12974 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.83388041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93630 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 -0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 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0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.356944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964110 7.929940 6.648884 2 9 0 -2.037570 10.789929 2.893225 3 9 0 2.327144 9.578285 -0.075640 4 8 0 1.106928 8.410604 4.411575 5 7 0 1.141257 11.148686 5.065981 6 7 0 2.166208 10.869342 5.895486 7 7 0 2.746610 12.497996 4.439366 8 7 0 -0.478314 7.356339 6.487923 9 7 0 3.707251 4.247009 12.059651 10 6 0 3.101865 11.703133 5.483569 11 6 0 1.507999 12.114918 4.201977 12 6 0 -0.087008 10.386190 5.128830 13 6 0 -0.047943 9.169280 4.169094 14 6 0 -1.327984 8.296895 4.356267 15 6 0 -1.292869 7.067518 3.438576 16 6 0 -1.457403 7.851003 5.789342 17 6 0 -2.195848 7.247657 8.025650 18 6 0 -0.874414 7.014068 7.765977 19 6 0 2.936617 4.718668 11.336199 20 6 0 0.109128 6.433430 8.698345 21 6 0 -0.140613 6.390726 10.075616 22 6 0 0.781064 5.827094 10.943565 23 6 0 1.976447 5.303299 10.438321 24 6 0 2.241957 5.350197 9.066013 25 6 0 1.311250 5.912880 8.205227 26 6 0 0.046137 9.669476 2.732560 27 6 0 1.161517 9.374761 1.949904 28 6 0 1.245201 9.874598 0.659134 29 6 0 0.256639 10.669357 0.100959 30 6 0 -0.860706 10.970358 0.873274 31 6 0 -0.943754 10.468654 2.161024 32 1 0 4.072719 11.744303 5.955777 33 1 0 0.845866 12.498906 3.437754 34 1 0 1.017199 8.018949 5.297471 35 1 0 -2.197830 8.911694 4.109469 36 1 0 -2.752760 7.038219 8.926569 37 1 0 -1.053530 6.817898 10.477058 38 1 0 0.587992 5.796992 12.009906 39 1 0 3.171666 4.944629 8.683184 40 1 0 1.506365 5.947817 7.139676 41 1 0 1.959990 8.766597 2.354913 42 1 0 0.366802 11.039884 -0.911001 43 1 0 -1.666942 11.587377 0.494310 44 1 0 -0.928743 11.038036 4.887289 45 1 0 -0.183374 10.043596 6.160902 46 1 0 -0.398655 6.477199 3.647662 47 1 0 -2.175075 6.444805 3.602914 48 1 0 -1.273732 7.373819 2.390232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810716 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451601 3.867107 5.505339 2.815407 0.000000 6 N 5.960525 5.166394 6.111226 3.060957 1.347826 7 N 7.639466 5.310031 5.393139 4.404101 2.188708 8 N 2.556190 5.209863 7.475828 2.817036 4.361975 9 N 9.345985 12.642632 13.326383 9.087919 10.155240 10 C 7.238163 5.827317 6.001665 3.996209 2.079849 11 C 6.595541 4.004933 5.040190 3.731853 1.347073 12 C 4.076940 2.994266 5.793734 2.417204 1.447062 13 C 4.023599 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976444 5.885891 2.438193 3.838432 15 C 3.720604 3.835144 5.635437 2.917128 5.022883 16 C 1.736436 4.166698 7.190571 2.964320 4.260399 17 C 1.717912 6.238151 9.566619 5.032128 5.925702 18 C 2.540383 6.273258 8.849641 4.138604 5.333664 19 C 8.191567 11.527643 12.418431 8.057827 9.158826 20 C 3.985552 7.568806 9.580842 4.825062 6.040945 21 C 4.699342 8.633550 10.922379 6.141468 7.026936 22 C 6.073926 9.868252 11.742431 7.031899 7.936944 23 C 6.757823 10.155979 11.355258 6.836159 7.982990 24 C 6.292910 9.274069 10.072429 5.684908 7.129816 25 C 4.976891 7.950948 9.112628 4.546665 6.107163 26 C 5.236904 2.371300 3.619019 2.351410 2.971902 27 C 6.417844 3.623081 2.345834 2.644315 3.585687 28 C 7.574767 4.074994 1.341006 4.030287 4.588507 29 C 7.794418 3.615893 2.347044 4.940280 5.065939 30 C 6.857559 2.344731 3.605647 4.789937 4.649564 31 C 5.537851 1.354906 4.061305 3.675030 3.639848 32 H 8.034097 6.901137 6.642038 4.721654 3.120891 33 H 6.760379 3.395780 4.802931 4.210783 2.135760 34 H 4.205361 4.773923 5.746113 0.972757 3.140737 35 H 2.828366 2.243368 6.199586 3.356156 4.131410 36 H 2.455134 7.140592 10.644112 6.096376 6.852989 37 H 4.420619 8.617418 11.419638 6.632826 7.269978 38 H 6.775504 10.720862 12.782146 8.052012 8.784352 39 H 7.120268 9.737931 9.944898 5.875608 7.463045 40 H 4.914757 7.351045 8.118791 3.696945 5.610932 41 H 6.586725 4.512665 2.588674 2.254840 3.700616 42 H 8.827151 4.507285 2.583996 5.982534 6.027929 43 H 7.275869 2.555011 4.507107 5.755971 5.383178 44 H 4.111715 2.295070 6.112474 3.357627 2.080643 45 H 3.526778 3.830505 6.738967 2.718766 2.043214 46 H 4.207060 4.674918 5.559649 2.566788 5.119156 47 H 3.479387 4.404846 6.604576 3.910223 5.938444 48 H 4.615492 3.536419 4.889427 3.290637 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436854 6.405729 0.000000 9 N 9.177529 11.272549 7.630927 0.000000 10 C 1.319218 1.359549 5.720229 9.960177 0.000000 11 C 2.202878 1.318052 5.640484 11.335067 2.086254 12 C 2.428617 3.600623 3.343687 10.006109 3.468298 13 C 3.282241 4.354645 2.974717 10.029512 4.250829 14 C 4.603918 5.853074 2.480029 10.054715 5.700599 15 C 5.696972 6.841715 3.169454 10.357578 6.707056 16 C 4.717223 6.410204 1.300509 8.887025 5.976564 17 C 6.056545 8.053285 2.307886 7.753943 7.374225 18 C 5.254261 7.365570 1.381110 6.861772 6.558011 19 C 8.247769 10.398094 6.490366 1.157463 9.113909 20 C 5.636038 7.866015 2.466337 5.387514 6.860104 21 C 6.546214 8.797848 3.730683 4.830939 7.734483 22 C 7.268149 9.522023 4.876204 3.507833 8.350180 23 C 7.187085 9.399164 5.083942 2.596179 8.171536 24 C 6.365450 8.529454 4.251003 3.510837 7.343919 25 C 5.534652 7.720475 2.869712 4.834515 6.643851 26 C 3.992302 4.266880 4.441667 11.393047 4.587077 27 C 4.337141 4.297038 5.230362 11.618157 4.655432 28 C 5.408988 4.840103 6.579279 12.950028 5.483239 29 C 6.104341 5.325941 7.232534 14.005841 6.175475 30 C 5.864727 5.297492 6.688171 13.827678 6.123213 31 C 4.876333 4.788305 5.350252 12.582668 5.378687 32 H 2.098565 2.150842 6.344234 9.674722 1.080385 33 H 3.230979 2.148501 6.123967 12.272670 3.147720 34 H 3.130908 4.877404 2.023064 8.197011 4.237177 35 H 5.105592 6.117016 3.321581 10.946902 6.145490 36 H 6.932620 8.954733 3.349821 7.703169 8.239679 37 H 6.911709 9.119118 4.066201 5.637296 8.128207 38 H 8.099731 10.338093 5.836169 3.483490 9.153968 39 H 6.624533 8.674331 4.894678 3.489133 7.477953 40 H 5.119064 7.192686 2.519458 5.651796 6.197739 41 H 4.123072 4.345924 5.001592 10.847190 4.440226 42 H 7.042386 6.034567 8.308237 15.017974 6.986486 43 H 6.661930 5.989335 7.432221 14.714621 6.902726 44 H 3.259392 3.979993 4.039778 10.911153 4.128402 45 H 2.504563 4.191966 2.723102 9.139618 3.742410 46 H 5.560770 6.838823 2.974276 9.622566 6.552449 47 H 6.609021 7.846258 3.468886 10.533208 7.683291 48 H 6.028157 6.827832 4.174214 11.317455 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331489 1.550319 0.000000 14 C 4.758561 2.549907 1.560318 0.000000 15 C 5.822704 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956591 2.519848 1.506411 2.483349 17 C 7.213126 4.763314 4.814473 3.913881 4.678576 18 C 6.663081 4.352672 4.273822 3.671170 4.347914 19 C 10.375095 8.932779 8.948907 8.928045 9.261647 20 C 7.379260 5.329561 5.293738 4.938769 5.480223 21 C 8.365640 6.359033 6.528090 6.144452 6.770233 22 C 9.247387 7.439761 7.599402 7.344419 7.884460 23 C 9.247139 7.634416 7.638531 7.541370 7.924477 24 C 8.364149 6.803434 6.618825 6.603728 6.863836 25 C 7.384443 5.606232 5.361148 5.240571 5.552980 26 C 3.205684 2.504699 1.524033 2.531523 3.010246 27 C 3.563754 3.561934 2.535709 3.626292 3.682869 28 C 4.199980 4.691981 3.806509 4.772757 4.695401 29 C 4.524809 5.047551 4.346576 5.123207 5.149165 30 C 4.242763 4.364587 3.842772 4.415540 4.690383 31 C 3.589814 3.090095 2.554055 3.111794 3.649896 32 H 3.129051 4.453273 5.177145 6.603835 7.549712 33 H 1.081621 2.862440 3.524225 4.819355 5.837307 34 H 4.268249 2.617545 1.931585 2.542244 3.114021 35 H 4.899221 2.769260 2.166084 1.093398 2.161026 36 H 8.139331 5.721710 5.872906 4.949941 5.678927 37 H 8.602121 6.501570 6.806659 6.302924 7.046973 38 H 10.085949 8.298528 8.558918 8.276393 8.866769 39 H 8.617543 7.270692 6.970693 7.085672 7.207264 40 H 6.831047 5.126547 4.649521 4.615091 4.773635 41 H 3.850610 3.808924 2.735910 3.877732 3.826524 42 H 5.347950 6.092029 5.429414 6.175791 6.119887 43 H 4.909719 5.041609 4.687472 5.084965 5.407194 44 H 2.750825 1.091679 2.187205 2.820502 4.242213 45 H 3.314891 1.091709 2.179466 2.760038 4.183191 46 H 5.977163 4.191801 2.764451 2.162653 1.091702 47 H 6.787789 4.714123 3.502572 2.171484 1.092275 48 H 5.787785 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610425 5.704324 0.000000 20 C 3.595252 2.535429 1.474384 4.230056 0.000000 21 C 4.715771 3.026663 2.502290 3.722122 1.400382 22 C 5.972685 4.403888 3.774465 2.455439 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456649 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399727 26 C 3.861527 6.237668 5.764884 10.338664 6.787235 27 C 4.890998 7.260245 6.598832 10.626980 7.436425 28 C 6.141501 8.544425 7.948749 11.976820 8.818232 29 C 6.575618 8.973486 8.566966 12.993213 9.585400 30 C 5.852704 8.172979 7.947437 12.766209 9.097034 31 C 4.503401 6.807085 6.584411 11.502324 7.754235 32 H 6.765185 7.987435 7.079976 8.921839 7.171967 33 H 5.695438 7.607656 7.195576 11.282233 8.062667 34 H 2.528596 4.285035 3.268257 7.144386 3.860623 35 H 2.120205 4.255055 4.326945 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599671 2.933984 37 H 4.817168 2.738428 2.724065 4.589789 2.159492 38 H 6.862800 5.072326 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600786 2.148847 41 H 4.930739 7.192734 6.354904 9.899647 7.007745 42 H 7.641418 10.040513 9.645608 14.019830 10.659519 43 H 6.483961 8.708272 8.626725 13.635193 9.850066 44 H 3.354156 5.081519 4.947940 9.821602 6.066608 45 H 2.562942 3.917220 3.497405 8.054372 4.422384 46 H 2.755917 4.794819 4.180322 8.563298 5.076334 47 H 2.696834 4.495064 4.398508 9.429350 5.584007 48 H 3.437352 5.711756 5.402546 10.237538 6.526019 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043976 9.095307 9.064676 7.974360 6.757411 27 C 8.753697 9.675568 9.449557 8.246422 7.150951 28 C 10.135481 11.061972 10.819611 9.598924 8.523091 29 C 10.860860 11.886321 11.773417 10.611651 9.455973 30 C 10.304109 11.426256 11.474106 10.408348 9.168043 31 C 8.939536 10.082267 10.184405 9.166582 7.897627 32 H 7.961534 8.409898 8.122443 7.342333 6.833098 33 H 9.074372 10.042633 10.102619 9.204912 8.143778 34 H 5.179026 6.061218 5.892643 4.777466 3.602365 35 H 6.795759 8.068050 8.396396 7.547403 6.171042 36 H 2.926239 4.245352 5.259348 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346649 9.153987 8.794099 7.535924 6.541462 42 H 11.940599 12.956679 12.818208 11.637420 10.501607 43 H 11.006194 12.180333 12.314514 11.298495 10.026354 44 H 7.009806 8.170425 8.493603 7.737350 6.503346 45 H 5.354463 6.448480 6.740293 6.029088 4.845202 46 H 6.433713 7.419203 7.289184 6.132006 4.900370 47 H 6.785119 7.937599 8.078425 7.110119 5.798163 48 H 7.830426 8.931632 8.923141 7.811604 6.529214 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559441 5.489703 6.288488 7.070846 7.125272 33 H 3.023663 3.474711 3.842810 3.850797 3.438808 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020369 4.968546 5.018162 4.061891 36 H 7.288559 8.333958 9.611410 10.006650 9.159538 37 H 8.325744 9.173676 10.536565 11.145121 10.464835 38 H 10.067715 10.692661 12.078858 12.871393 12.364749 39 H 8.216023 8.306854 9.612556 10.720283 10.656647 40 H 5.950267 6.228691 7.581902 8.567280 8.372379 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732436 3.970378 4.894580 4.944695 4.015162 45 H 3.456323 4.470859 5.686725 6.108036 5.410793 46 H 3.350506 3.703024 4.814133 5.530163 5.300868 47 H 4.011210 4.738136 5.668121 6.001979 5.446020 48 H 2.670072 3.182467 3.949128 4.294575 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418133 0.000000 33 H 2.992441 4.162024 0.000000 34 H 4.436631 4.862903 4.853649 0.000000 35 H 2.791643 7.124065 4.752197 3.541857 0.000000 36 H 7.798268 8.806815 8.537933 5.323981 5.198298 37 H 9.082758 8.425548 9.243017 5.706011 6.799970 38 H 11.007777 9.174219 10.884114 7.083650 8.937510 39 H 9.486312 7.381477 9.486357 5.055316 8.092463 40 H 7.157375 6.448801 7.553625 2.814709 5.629190 41 H 3.371398 5.128019 4.042765 3.179069 4.515195 42 H 3.388392 7.834709 4.611932 6.934997 6.025915 43 H 2.133653 7.924390 3.976047 6.558098 4.528852 44 H 2.785129 5.162857 2.717449 3.615221 2.595557 45 H 4.093639 4.587897 3.808335 2.507206 3.089921 46 H 4.294059 7.284433 6.152548 2.665241 3.062199 47 H 4.448208 8.523823 6.767976 3.942089 2.518463 48 H 3.120805 7.771664 5.644157 3.757206 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288178 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269460 8.879638 10.194107 7.491502 5.571826 42 H 11.069000 12.228262 13.945848 11.707595 9.593807 43 H 9.642449 11.080590 13.085192 11.601547 9.275527 44 H 5.970039 7.005045 8.972219 8.267514 6.075634 45 H 4.825241 5.458159 7.269078 6.604367 4.537469 46 H 5.807186 6.869177 8.447679 6.360224 4.012918 47 H 5.387686 6.975022 8.873090 7.526441 5.129199 48 H 6.709981 8.108902 9.924240 8.078600 5.685036 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462863 5.941263 4.488316 0.000000 45 H 4.550856 7.162897 6.057599 1.779488 0.000000 46 H 3.532103 6.495031 6.137271 4.755934 4.368286 47 H 4.903772 6.924689 6.030561 4.929578 4.843705 48 H 3.521084 5.198993 4.637155 4.447561 4.747057 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368845 0.0723249 0.0649612 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2237048708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000027 0.000004 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3118 1654. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000004699 -0.000002167 2 9 -0.000001248 -0.000001802 -0.000000535 3 9 0.000001882 0.000004353 0.000001554 4 8 0.000000642 0.000001121 0.000000621 5 7 -0.000002734 0.000000548 0.000001486 6 7 -0.000003019 0.000002264 0.000001928 7 7 -0.000003870 0.000002804 0.000002682 8 7 0.000000878 -0.000001412 -0.000001117 9 7 0.000001218 0.000001688 0.000000222 10 6 -0.000003859 0.000003377 0.000002845 11 6 -0.000003748 0.000002513 0.000002361 12 6 -0.000001813 -0.000000346 0.000000214 13 6 -0.000000209 0.000000019 -0.000000004 14 6 0.000001045 -0.000001471 -0.000001044 15 6 0.000002906 -0.000001200 -0.000001364 16 6 0.000000685 -0.000002100 -0.000001183 17 6 -0.000000097 -0.000003665 -0.000001803 18 6 0.000000411 -0.000002305 -0.000001384 19 6 0.000001354 0.000000785 0.000000613 20 6 0.000000567 -0.000001450 -0.000000829 21 6 -0.000000178 -0.000002253 -0.000000985 22 6 -0.000000175 -0.000001297 -0.000000714 23 6 0.000000977 0.000000174 -0.000000367 24 6 0.000001618 0.000001010 -0.000000188 25 6 0.000001609 0.000000148 -0.000000431 26 6 0.000000110 0.000000651 0.000000076 27 6 0.000000969 0.000002194 0.000000859 28 6 0.000001290 0.000002778 0.000000958 29 6 0.000000528 0.000001908 0.000000708 30 6 -0.000000244 0.000000229 0.000000297 31 6 -0.000000332 -0.000000468 -0.000000145 32 1 -0.000004141 0.000004246 0.000003302 33 1 -0.000003591 0.000001423 0.000001615 34 1 0.000000729 0.000000890 0.000000116 35 1 0.000000299 -0.000002557 -0.000001340 36 1 -0.000000209 -0.000004875 -0.000002324 37 1 -0.000000858 -0.000003443 -0.000001414 38 1 -0.000000541 -0.000002060 -0.000000764 39 1 0.000002431 0.000002183 0.000000355 40 1 0.000002067 0.000000788 -0.000000273 41 1 0.000001518 0.000003040 0.000001037 42 1 0.000000716 0.000002321 0.000000911 43 1 -0.000000768 -0.000000590 -0.000000049 44 1 -0.000002742 -0.000001260 0.000000110 45 1 -0.000002234 -0.000000893 0.000000292 46 1 0.000003482 -0.000000204 -0.000001176 47 1 0.000003553 -0.000002306 -0.000002191 48 1 0.000003165 -0.000000798 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000108 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.14D-11 DEPred=-1.36D-11 R=-8.38D-01 Trust test=-8.38D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00270 0.00342 0.00422 0.00535 0.00702 Eigenvalues --- 0.01024 0.01099 0.01302 0.01582 0.01666 Eigenvalues --- 0.01802 0.01871 0.01979 0.02100 0.02113 Eigenvalues --- 0.02154 0.02162 0.02192 0.02200 0.02205 Eigenvalues --- 0.02209 0.02222 0.02230 0.02233 0.02237 Eigenvalues --- 0.02262 0.02269 0.02289 0.02310 0.02483 Eigenvalues --- 0.02517 0.02954 0.03021 0.03633 0.04610 Eigenvalues --- 0.04958 0.05149 0.05364 0.05464 0.05597 Eigenvalues --- 0.05687 0.05984 0.06536 0.06738 0.07199 Eigenvalues --- 0.07692 0.08279 0.08896 0.09596 0.12973 Eigenvalues --- 0.14894 0.15544 0.15841 0.15975 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16029 0.16055 0.16162 0.16883 0.17738 Eigenvalues --- 0.18945 0.20154 0.21991 0.22069 0.22230 Eigenvalues --- 0.22661 0.22972 0.23512 0.23801 0.24226 Eigenvalues --- 0.24634 0.24852 0.24910 0.24984 0.25025 Eigenvalues --- 0.25580 0.25843 0.26242 0.27726 0.28505 Eigenvalues --- 0.29133 0.29495 0.30371 0.31700 0.32450 Eigenvalues --- 0.33278 0.33553 0.34021 0.34550 0.34638 Eigenvalues --- 0.34764 0.34905 0.35058 0.35395 0.35490 Eigenvalues --- 0.35538 0.35550 0.35588 0.35642 0.35789 Eigenvalues --- 0.35981 0.36053 0.36407 0.36607 0.37066 Eigenvalues --- 0.39058 0.39719 0.40749 0.42555 0.43074 Eigenvalues --- 0.43622 0.44173 0.45826 0.45954 0.46681 Eigenvalues --- 0.46974 0.47147 0.47617 0.47824 0.48045 Eigenvalues --- 0.48323 0.48998 0.50948 0.51144 0.52909 Eigenvalues --- 0.53623 0.54267 0.54892 0.57324 0.60126 Eigenvalues --- 0.65169 0.68474 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.95883618D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69824680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.260483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929910 6.648867 2 9 0 -2.037574 10.789939 2.893221 3 9 0 2.327134 9.578277 -0.075647 4 8 0 1.106912 8.410593 4.411566 5 7 0 1.141259 11.148656 5.066012 6 7 0 2.166187 10.869286 5.895537 7 7 0 2.746650 12.497944 4.439446 8 7 0 -0.478323 7.356336 6.487907 9 7 0 3.707291 4.247082 12.059638 10 6 0 3.101868 11.703063 5.483648 11 6 0 1.508033 12.114897 4.202032 12 6 0 -0.087020 10.386179 5.128828 13 6 0 -0.047956 9.169273 4.169086 14 6 0 -1.327999 8.296891 4.356253 15 6 0 -1.292885 7.067518 3.438556 16 6 0 -1.457416 7.850992 5.789326 17 6 0 -2.195854 7.247647 8.025638 18 6 0 -0.874419 7.014066 7.765962 19 6 0 2.936647 4.718728 11.336189 20 6 0 0.109131 6.433442 8.698332 21 6 0 -0.140602 6.390753 10.075605 22 6 0 0.781084 5.827137 10.943555 23 6 0 1.976467 5.303343 10.438310 24 6 0 2.241968 5.350226 9.066000 25 6 0 1.311254 5.912894 8.205212 26 6 0 0.046128 9.669475 2.732553 27 6 0 1.161506 9.374755 1.949897 28 6 0 1.245193 9.874595 0.659128 29 6 0 0.256637 10.669363 0.100956 30 6 0 -0.860707 10.970368 0.873271 31 6 0 -0.943759 10.468659 2.161019 32 1 0 4.072714 11.744208 5.955875 33 1 0 0.845922 12.498907 3.437801 34 1 0 1.017182 8.018939 5.297463 35 1 0 -2.197844 8.911691 4.109459 36 1 0 -2.752762 7.038209 8.926559 37 1 0 -1.053518 6.817925 10.477048 38 1 0 0.588019 5.797047 12.009898 39 1 0 3.171678 4.944660 8.683171 40 1 0 1.506362 5.947820 7.139660 41 1 0 1.959975 8.766584 2.354904 42 1 0 0.366803 11.039892 -0.911003 43 1 0 -1.666939 11.587393 0.494309 44 1 0 -0.928739 11.038041 4.887272 45 1 0 -0.183415 10.043581 6.160895 46 1 0 -0.398670 6.477198 3.647639 47 1 0 -2.175089 6.444803 3.602893 48 1 0 -1.273749 7.373824 2.390214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810732 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670109 4.225452 4.794529 0.000000 5 N 5.451599 3.867128 5.505366 2.815398 0.000000 6 N 5.960498 5.166411 6.111272 3.060948 1.347826 7 N 7.639465 5.310074 5.393191 4.404084 2.188708 8 N 2.556190 5.209862 7.475818 2.817023 4.361940 9 N 9.345987 12.642613 13.326352 9.087894 10.155149 10 C 7.238141 5.827347 6.001724 3.996194 2.079849 11 C 6.595552 4.004976 5.040229 3.731845 1.347073 12 C 4.076949 2.994264 5.793739 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402895 2.477229 14 C 2.840363 2.976449 5.885889 2.438191 3.838432 15 C 3.720599 3.835149 5.635430 2.917126 5.022883 16 C 1.736436 4.166703 7.190567 2.964314 4.260386 17 C 1.717912 6.238156 9.566612 5.032119 5.925671 18 C 2.540383 6.273257 8.849630 4.138591 5.333622 19 C 8.191569 11.527628 12.418404 8.057804 9.158740 20 C 3.985552 7.568799 9.580827 4.825045 6.040884 21 C 4.699344 8.633539 10.922361 6.141448 7.026865 22 C 6.073927 9.868238 11.742408 7.031877 7.936863 23 C 6.757824 10.155965 11.355234 6.836137 7.982909 24 C 6.292910 9.274058 10.072407 5.684888 7.129744 25 C 4.976890 7.950942 9.112612 4.546648 6.107101 26 C 5.236909 2.371300 3.619019 2.351410 2.971922 27 C 6.417845 3.623081 2.345834 2.644315 3.585709 28 C 7.574769 4.074994 1.341005 4.030287 4.588536 29 C 7.794424 3.615893 2.347043 4.940280 5.065971 30 C 6.857569 2.344731 3.605647 4.789937 4.649595 31 C 5.537861 1.354906 4.061304 3.675031 3.639874 32 H 8.034066 6.901166 6.642106 4.721637 3.120891 33 H 6.760409 3.395834 4.802956 4.210777 2.135760 34 H 4.205357 4.773924 5.746113 0.972757 3.140715 35 H 2.828370 2.243376 6.199587 3.356156 4.131418 36 H 2.455134 7.140598 10.644106 6.096366 6.852955 37 H 4.420622 8.617406 11.419620 6.632806 7.269909 38 H 6.775507 10.720845 12.782122 8.051989 8.784267 39 H 7.120267 9.737921 9.944876 5.875590 7.462975 40 H 4.914755 7.351043 8.118777 3.696932 5.610883 41 H 6.586722 4.512665 2.588674 2.254840 3.700631 42 H 8.827157 4.507285 2.583996 5.982534 6.027962 43 H 7.275882 2.555011 4.507107 5.755972 5.383209 44 H 4.111750 2.295062 6.112462 3.357627 2.080644 45 H 3.526765 3.830490 6.738978 2.718777 2.043213 46 H 4.207054 4.674921 5.559636 2.566783 5.119148 47 H 3.479379 4.404855 6.604569 3.910219 5.938444 48 H 4.615488 3.536423 4.889422 3.290638 5.219341 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436796 6.405683 0.000000 9 N 9.177404 11.272395 7.630925 0.000000 10 C 1.319218 1.359549 5.720170 9.960012 0.000000 11 C 2.202878 1.318052 5.640455 11.334956 2.086254 12 C 2.428617 3.600622 3.343676 10.006071 3.468298 13 C 3.282241 4.354648 2.974709 10.029491 4.250830 14 C 4.603906 5.853079 2.480028 10.054713 5.700592 15 C 5.696961 6.841721 3.169458 10.357590 6.707050 16 C 4.717190 6.410188 1.300509 8.887024 5.976535 17 C 6.056484 8.053243 2.307887 7.753946 7.374164 18 C 5.254188 7.365512 1.381110 6.861773 6.557935 19 C 8.247647 10.397950 6.490365 1.157463 9.113752 20 C 5.635943 7.865927 2.466337 5.387514 6.859998 21 C 6.546106 8.797744 3.730682 4.830941 7.734360 22 C 7.268031 9.521899 4.876203 3.507835 8.350038 23 C 7.186968 9.399034 5.083941 2.596179 8.171390 24 C 6.365344 8.529336 4.251003 3.510836 7.343787 25 C 5.534559 7.720379 2.869712 4.834514 6.643739 26 C 3.992326 4.266912 4.441660 11.393023 4.587107 27 C 4.337175 4.297074 5.230353 11.618130 4.655472 28 C 5.409031 4.840158 6.579271 12.949999 5.483295 29 C 6.104386 5.326009 7.232528 14.005813 6.175537 30 C 5.864764 5.297557 6.688167 13.827653 6.123268 31 C 4.876360 4.788355 5.350248 12.582645 5.378728 32 H 2.098565 2.150842 6.344164 9.674522 1.080385 33 H 3.230979 2.148501 6.123954 12.272576 3.147721 34 H 3.130875 4.877369 2.023052 8.196988 4.237139 35 H 5.105587 6.117035 3.321581 10.946897 6.145494 36 H 6.932554 8.954687 3.349821 7.703173 8.239611 37 H 6.911604 9.119020 4.066200 5.637299 8.128090 38 H 8.099607 10.337962 5.836168 3.483493 9.153819 39 H 6.624433 8.674212 4.894678 3.489130 7.477823 40 H 5.118988 7.192606 2.519459 5.651795 6.197647 41 H 4.123101 4.345942 5.001581 10.847160 4.440255 42 H 7.042434 6.034641 8.308231 15.017945 6.986554 43 H 6.661967 5.989405 7.432218 14.714597 6.902782 44 H 3.259393 3.979993 4.039785 10.911130 4.128403 45 H 2.504562 4.191964 2.723086 9.139593 3.742409 46 H 5.560753 6.838814 2.974281 9.622582 6.552431 47 H 6.609005 7.846263 3.468892 10.533230 7.683281 48 H 6.028159 6.827852 4.174217 11.317466 6.888952 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331499 1.550320 0.000000 14 C 4.758574 2.549907 1.560318 0.000000 15 C 5.822720 3.914670 2.549685 1.534522 0.000000 16 C 5.430863 2.956589 2.519846 1.506410 2.483348 17 C 7.213103 4.763305 4.814469 3.913881 4.678580 18 C 6.663043 4.352657 4.273813 3.671170 4.347920 19 C 10.374991 8.932744 8.948888 8.928044 9.261661 20 C 7.379198 5.329538 5.293725 4.938768 5.480232 21 C 8.365565 6.359003 6.528073 6.144450 6.770243 22 C 9.247297 7.439726 7.599383 7.344417 7.884472 23 C 9.247046 7.634383 7.638513 7.541369 7.924489 24 C 8.364067 6.803406 6.618810 6.603727 6.863847 25 C 7.384376 5.606211 5.361136 5.240571 5.552991 26 C 3.205717 2.504701 1.524033 2.531524 3.010245 27 C 3.563786 3.561938 2.535709 3.626290 3.682864 28 C 4.200024 4.691985 3.806509 4.772756 4.695396 29 C 4.524864 5.047553 4.346576 5.123207 5.149163 30 C 4.242820 4.364588 3.842772 4.415541 4.690384 31 C 3.589863 3.090096 2.554055 3.111796 3.649898 32 H 3.129051 4.453272 5.177144 6.603823 7.549700 33 H 1.081621 2.862441 3.524238 4.819380 5.837335 34 H 4.268228 2.617542 1.931586 2.542244 3.114024 35 H 4.899247 2.769261 2.166084 1.093398 2.161027 36 H 8.139305 5.721699 5.872901 4.949942 5.678932 37 H 8.602050 6.501539 6.806642 6.302920 7.046982 38 H 10.085853 8.298491 8.558897 8.276390 8.866781 39 H 8.617460 7.270667 6.970679 7.085673 7.207276 40 H 6.830995 5.126533 4.649514 4.615093 4.773644 41 H 3.850627 3.808928 2.735909 3.877729 3.826516 42 H 5.348006 6.092032 5.429414 6.175791 6.119884 43 H 4.909778 5.041609 4.687472 5.084968 5.407197 44 H 2.750824 1.091679 2.187205 2.820514 4.242221 45 H 3.314889 1.091709 2.179466 2.760024 4.183181 46 H 5.977166 4.191799 2.764449 2.162653 1.091702 47 H 6.787806 4.714123 3.502572 2.171484 1.092275 48 H 5.787812 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861526 6.237666 5.764877 10.338644 6.787223 27 C 4.890994 7.260240 6.598823 10.626957 7.436410 28 C 6.141498 8.544421 7.948740 11.976795 8.818218 29 C 6.575618 8.973485 8.566960 12.993190 9.585388 30 C 5.852706 8.172981 7.947434 12.766188 9.097025 31 C 4.503403 6.807086 6.584407 11.502305 7.754226 32 H 6.765147 7.987360 7.079886 8.921648 7.171841 33 H 5.695450 7.607652 7.195556 11.282147 8.062625 34 H 2.528592 4.285024 3.268244 7.144366 3.860606 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817167 2.738431 2.724065 4.589790 2.159492 38 H 6.862799 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930733 7.192726 6.354892 9.899622 7.007728 42 H 7.641418 10.040512 9.645602 14.019805 10.659508 43 H 6.483965 8.708275 8.626723 13.635173 9.850057 44 H 3.354174 5.081536 4.947947 9.821582 6.066604 45 H 2.562927 3.917196 3.497383 8.054348 4.422361 46 H 2.755917 4.794824 4.180329 8.563315 5.076345 47 H 2.696833 4.495071 4.398517 9.429372 5.584021 48 H 3.437351 5.711759 5.402551 10.237550 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043961 9.095288 9.064657 7.974345 6.757399 27 C 8.753679 9.675547 9.449535 8.246403 7.150936 28 C 10.135464 11.061951 10.819589 9.598905 8.523076 29 C 10.860844 11.886301 11.773397 10.611634 9.455961 30 C 10.304095 11.426238 11.474088 10.408333 9.168033 31 C 8.939523 10.082250 10.184388 9.166569 7.897617 32 H 7.961388 8.409728 8.122267 7.342174 6.832965 33 H 9.074317 10.042563 10.102544 9.204847 8.143729 34 H 5.179006 6.061196 5.892623 4.777448 3.602349 35 H 6.795755 8.068046 8.396393 7.547401 6.171041 36 H 2.926242 4.245355 5.259350 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346630 9.153964 8.794075 7.535903 6.541444 42 H 11.940583 12.956658 12.818187 11.637403 10.501595 43 H 11.006181 12.180316 12.314498 11.298482 10.026346 44 H 7.009797 8.170409 8.493586 7.737338 6.503340 45 H 5.354432 6.448449 6.740269 6.029071 4.845188 46 H 6.433726 7.419218 7.289200 6.132020 4.900383 47 H 6.785136 7.937619 8.078446 7.110136 5.798178 48 H 7.830434 8.931641 8.923152 7.811615 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559471 5.489745 6.288549 7.070913 7.125330 33 H 3.023695 3.474734 3.842845 3.850848 3.438870 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968548 5.018165 4.061895 36 H 7.288556 8.333952 9.611407 10.006649 9.159540 37 H 8.325728 9.173659 10.536548 11.145105 10.464821 38 H 10.067695 10.692638 12.078835 12.871371 12.364729 39 H 8.216008 8.306835 9.612537 10.720266 10.656633 40 H 5.950259 6.228680 7.581891 8.567271 8.372373 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732427 3.970368 4.894568 4.944681 4.015148 45 H 3.456324 4.470867 5.686732 6.108037 5.410788 46 H 3.350501 3.703014 4.814124 5.530156 5.300865 47 H 4.011210 4.738131 5.668117 6.001980 5.446023 48 H 2.670072 3.182463 3.949125 4.294574 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418174 0.000000 33 H 2.992497 4.162024 0.000000 34 H 4.436631 4.862860 4.853636 0.000000 35 H 2.791648 7.124065 4.752237 3.541857 0.000000 36 H 7.798270 8.806731 8.537928 5.323970 5.198300 37 H 9.082744 8.425409 9.242966 5.705991 6.799965 38 H 11.007758 9.174041 10.884038 7.083628 8.937505 39 H 9.486298 7.381319 9.486290 5.055301 8.092462 40 H 7.157370 6.448691 7.553587 2.814698 5.629191 41 H 3.371398 5.128050 4.042773 3.179069 4.515194 42 H 3.388392 7.834785 4.611982 6.934998 6.025918 43 H 2.133653 7.924450 3.976114 6.558098 4.528857 44 H 2.785118 5.162859 2.717447 3.615224 2.595570 45 H 4.093633 4.587896 3.808333 2.507214 3.089902 46 H 4.294057 7.284409 6.152562 2.665243 3.062199 47 H 4.448212 8.523806 6.768009 3.942090 2.518465 48 H 3.120806 7.771670 5.644194 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269451 8.879619 10.194083 7.491481 5.571811 42 H 11.069001 12.228247 13.945826 11.707577 9.593798 43 H 9.642454 11.080577 13.085173 11.601533 9.275522 44 H 5.970055 7.005037 8.972200 8.267501 6.075633 45 H 4.825215 5.458123 7.269044 6.604356 4.537464 46 H 5.807192 6.869188 8.447695 6.360239 4.012929 47 H 5.387695 6.975037 8.873111 7.526459 5.129211 48 H 6.709986 8.108909 9.924249 8.078611 5.685045 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462855 5.941248 4.488302 0.000000 45 H 4.550869 7.162899 6.057591 1.779488 0.000000 46 H 3.532090 6.495024 6.137270 4.755939 4.368281 47 H 4.903764 6.924689 6.030567 4.929590 4.843692 48 H 3.521079 5.198991 4.637156 4.447564 4.747049 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723255 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2248537674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000037 -0.000006 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2933 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1110 589. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000222 -0.000003792 -0.000001965 2 9 -0.000001167 -0.000002029 -0.000000609 3 9 0.000002077 0.000004358 0.000001472 4 8 0.000000932 0.000001469 0.000000032 5 7 -0.000003242 0.000001943 0.000001501 6 7 -0.000002875 0.000001410 0.000001602 7 7 -0.000004543 0.000003816 0.000003279 8 7 0.000000775 -0.000001254 -0.000000584 9 7 0.000001187 0.000001532 0.000000508 10 6 -0.000003771 0.000003333 0.000002598 11 6 -0.000003143 0.000000784 0.000001260 12 6 -0.000002205 -0.000000341 0.000000776 13 6 0.000000244 0.000000119 0.000000033 14 6 0.000000826 -0.000001790 -0.000001086 15 6 0.000002896 -0.000001182 -0.000001563 16 6 0.000000237 -0.000002486 -0.000001413 17 6 0.000000034 -0.000004346 -0.000002112 18 6 0.000000495 -0.000002128 -0.000001036 19 6 0.000001238 0.000001031 0.000000034 20 6 0.000000653 -0.000001377 -0.000000864 21 6 -0.000000125 -0.000002179 -0.000001143 22 6 -0.000000023 -0.000001499 -0.000000703 23 6 0.000000811 0.000000175 -0.000000194 24 6 0.000001732 0.000000967 -0.000000099 25 6 0.000001445 0.000000212 -0.000000342 26 6 0.000000346 0.000000778 0.000000398 27 6 0.000001091 0.000002281 0.000000765 28 6 0.000001030 0.000002810 0.000001120 29 6 0.000000528 0.000001791 0.000000700 30 6 -0.000000255 0.000000177 0.000000190 31 6 -0.000000398 -0.000000151 0.000000024 32 1 -0.000004098 0.000004290 0.000003354 33 1 -0.000003511 0.000001217 0.000001811 34 1 0.000000657 0.000000846 0.000000365 35 1 0.000000298 -0.000002509 -0.000001315 36 1 -0.000000266 -0.000005008 -0.000002348 37 1 -0.000000894 -0.000003489 -0.000001407 38 1 -0.000000571 -0.000002096 -0.000000826 39 1 0.000002396 0.000002211 0.000000358 40 1 0.000002124 0.000000806 -0.000000235 41 1 0.000001520 0.000003062 0.000001038 42 1 0.000000694 0.000002326 0.000000924 43 1 -0.000000756 -0.000000606 -0.000000070 44 1 -0.000002570 -0.000001342 0.000000203 45 1 -0.000002219 -0.000000788 0.000000295 46 1 0.000003465 -0.000000219 -0.000001163 47 1 0.000003539 -0.000002297 -0.000002210 48 1 0.000003140 -0.000000836 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005008 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000937 RMS 0.000000177 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 146 DE= 2.86D-11 DEPred=-3.26D-11 R=-8.79D-01 Trust test=-8.79D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.15827654D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584593D-03 Quartic linear search produced a step of -0.66916. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 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1.87466 -0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 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0.00000 0.00001 -3.12774 D28 0.01187 -0.00000 -0.00000 0.00000 -0.00000 0.01187 D29 3.13904 -0.00000 -0.00000 -0.00000 -0.00000 3.13904 D30 0.92122 0.00000 0.00002 0.00000 0.00002 0.92124 D31 3.05093 0.00000 0.00002 0.00000 0.00002 3.05095 D32 -1.11662 0.00000 0.00002 0.00000 0.00002 -1.11660 D33 3.04597 -0.00000 0.00002 0.00000 0.00002 3.04599 D34 -1.10750 0.00000 0.00002 0.00000 0.00002 -1.10749 D35 1.00814 -0.00000 0.00002 0.00000 0.00002 1.00816 D36 -1.13202 -0.00000 0.00002 0.00000 0.00002 -1.13200 D37 0.99769 0.00000 0.00002 0.00000 0.00002 0.99771 D38 3.11333 0.00000 0.00002 0.00000 0.00002 3.11335 D39 -0.99680 0.00000 0.00000 0.00000 0.00000 -0.99680 D40 1.12615 0.00000 0.00000 -0.00000 0.00000 1.12615 D41 -3.09267 0.00000 0.00000 -0.00000 0.00000 -3.09266 D42 -3.11765 -0.00000 -0.00000 0.00000 0.00000 -3.11765 D43 -0.99470 -0.00000 0.00000 -0.00000 0.00000 -0.99470 D44 1.06968 -0.00000 0.00000 0.00000 0.00000 1.06968 D45 1.06249 -0.00000 0.00000 -0.00000 0.00000 1.06249 D46 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0.00000 0.00000 0.00000 0.00384 D101 -3.10694 -0.00000 0.00000 -0.00000 -0.00000 -3.10694 D102 0.02440 -0.00000 0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 -0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.312884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929933 6.648880 2 9 0 -2.037570 10.789933 2.893222 3 9 0 2.327141 9.578275 -0.075643 4 8 0 1.106923 8.410602 4.411574 5 7 0 1.141257 11.148680 5.065991 6 7 0 2.166201 10.869328 5.895500 7 7 0 2.746618 12.497988 4.439394 8 7 0 -0.478317 7.356340 6.487919 9 7 0 3.707263 4.247021 12.059642 10 6 0 3.101864 11.703117 5.483594 11 6 0 1.508006 12.114918 4.201997 12 6 0 -0.087012 10.386188 5.128829 13 6 0 -0.047947 9.169279 4.169092 14 6 0 -1.327988 8.296895 4.356263 15 6 0 -1.292873 7.067519 3.438571 16 6 0 -1.457407 7.851002 5.789338 17 6 0 -2.195850 7.247657 8.025648 18 6 0 -0.874416 7.014070 7.765973 19 6 0 2.936626 4.718680 11.336193 20 6 0 0.109129 6.433435 8.698342 21 6 0 -0.140608 6.390734 10.075613 22 6 0 0.781071 5.827105 10.943561 23 6 0 1.976453 5.303310 10.438316 24 6 0 2.241960 5.350204 9.066007 25 6 0 1.311251 5.912884 8.205221 26 6 0 0.046135 9.669475 2.732558 27 6 0 1.161515 9.374757 1.949903 28 6 0 1.245199 9.874592 0.659132 29 6 0 0.256640 10.669353 0.100956 30 6 0 -0.860705 10.970358 0.873271 31 6 0 -0.943754 10.468654 2.161021 32 1 0 4.072715 11.744280 5.955808 33 1 0 0.845878 12.498914 3.437774 34 1 0 1.017193 8.018947 5.297470 35 1 0 -2.197834 8.911694 4.109466 36 1 0 -2.752760 7.038218 8.926567 37 1 0 -1.053524 6.817907 10.477056 38 1 0 0.588002 5.797006 12.009903 39 1 0 3.171669 4.944636 8.683177 40 1 0 1.506363 5.947819 7.139670 41 1 0 1.959986 8.766591 2.354912 42 1 0 0.366804 11.039878 -0.911004 43 1 0 -1.666939 11.587377 0.494306 44 1 0 -0.928743 11.038039 4.887283 45 1 0 -0.183387 10.043594 6.160900 46 1 0 -0.398658 6.477200 3.647657 47 1 0 -2.175078 6.444805 3.602910 48 1 0 -1.273736 7.373820 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810723 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451601 3.867113 5.505351 2.815406 0.000000 6 N 5.960517 5.166399 6.111241 3.060954 1.347826 7 N 7.639466 5.310043 5.393166 4.404100 2.188708 8 N 2.556190 5.209863 7.475823 2.817031 4.361965 9 N 9.345987 12.642628 13.326369 9.087910 10.155217 10 C 7.238156 5.827325 6.001688 3.996207 2.079849 11 C 6.595544 4.004945 5.040213 3.731856 1.347073 12 C 4.076943 2.994266 5.793737 2.417205 1.447061 13 C 4.023601 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976446 5.885889 2.438192 3.838432 15 C 3.720603 3.835146 5.635432 2.917127 5.022883 16 C 1.736436 4.166700 7.190568 2.964317 4.260395 17 C 1.717912 6.238154 9.566615 5.032124 5.925692 18 C 2.540383 6.273259 8.849636 4.138598 5.333652 19 C 8.191568 11.527641 12.418419 8.057819 9.158804 20 C 3.985552 7.568805 9.580835 4.825055 6.040927 21 C 4.699343 8.633549 10.922372 6.141461 7.026916 22 C 6.073927 9.868250 11.742421 7.031891 7.936922 23 C 6.757824 10.155977 11.355247 6.836151 7.982968 24 C 6.292910 9.274066 10.072418 5.684900 7.129797 25 C 4.976890 7.950946 9.112619 4.546658 6.107145 26 C 5.236907 2.371300 3.619019 2.351410 2.971909 27 C 6.417844 3.623081 2.345834 2.644315 3.585697 28 C 7.574768 4.074994 1.341005 4.030287 4.588519 29 C 7.794420 3.615893 2.347044 4.940280 5.065952 30 C 6.857563 2.344731 3.605647 4.789937 4.649575 31 C 5.537856 1.354906 4.061304 3.675030 3.639857 32 H 8.034088 6.901145 6.642063 4.721651 3.120891 33 H 6.760388 3.395796 4.802954 4.210787 2.135760 34 H 4.205359 4.773924 5.746113 0.972757 3.140733 35 H 2.828368 2.243371 6.199586 3.356156 4.131413 36 H 2.455134 7.140596 10.644109 6.096372 6.852978 37 H 4.420621 8.617418 11.419632 6.632819 7.269958 38 H 6.775506 10.720860 12.782137 8.052004 8.784329 39 H 7.120267 9.737928 9.944886 5.875601 7.463027 40 H 4.914756 7.351044 8.118782 3.696939 5.610918 41 H 6.586723 4.512665 2.588674 2.254840 3.700623 42 H 8.827153 4.507285 2.583996 5.982534 6.027942 43 H 7.275874 2.555011 4.507107 5.755971 5.383189 44 H 4.111725 2.295068 6.112473 3.357627 2.080643 45 H 3.526774 3.830501 6.738972 2.718769 2.043214 46 H 4.207058 4.674919 5.559641 2.566786 5.119154 47 H 3.479385 4.404850 6.604571 3.910221 5.938445 48 H 4.615491 3.536420 4.889423 3.290638 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436837 6.405717 0.000000 9 N 9.177497 11.272509 7.630927 0.000000 10 C 1.319218 1.359549 5.720213 9.960134 0.000000 11 C 2.202878 1.318052 5.640477 11.335039 2.086254 12 C 2.428617 3.600622 3.343684 10.006101 3.468298 13 C 3.282241 4.354648 2.974714 10.029506 4.250830 14 C 4.603914 5.853077 2.480028 10.054714 5.700597 15 C 5.696968 6.841720 3.169454 10.357578 6.707056 16 C 4.717213 6.410200 1.300509 8.887025 5.976556 17 C 6.056527 8.053272 2.307886 7.753945 7.374207 18 C 5.254239 7.365553 1.381110 6.861773 6.557989 19 C 8.247737 10.398057 6.490366 1.157463 9.113867 20 C 5.636010 7.865990 2.466337 5.387514 6.860074 21 C 6.546183 8.797818 3.730683 4.830941 7.734447 22 C 7.268116 9.521988 4.876204 3.507835 8.350140 23 C 7.187053 9.399129 5.083942 2.596179 8.171496 24 C 6.365420 8.529423 4.251003 3.510837 7.343883 25 C 5.534626 7.720449 2.869712 4.834514 6.643820 26 C 3.992309 4.266894 4.441664 11.393040 4.587088 27 C 4.337151 4.297056 5.230358 11.618146 4.655447 28 C 5.409002 4.840129 6.579275 12.950016 5.483260 29 C 6.104356 5.325969 7.232531 14.005831 6.175497 30 C 5.864738 5.297515 6.688170 13.827670 6.123232 31 C 4.876341 4.788322 5.350250 12.582662 5.378700 32 H 2.098565 2.150842 6.344214 9.674669 1.080385 33 H 3.230979 2.148501 6.123965 12.272647 3.147721 34 H 3.130899 4.877398 2.023058 8.197003 4.237169 35 H 5.105590 6.117022 3.321581 10.946901 6.145491 36 H 6.932600 8.954718 3.349821 7.703171 8.239658 37 H 6.911678 9.119089 4.066201 5.637298 8.128173 38 H 8.099697 10.338056 5.836169 3.483492 9.153926 39 H 6.624506 8.674301 4.894678 3.489131 7.477919 40 H 5.119042 7.192665 2.519458 5.651796 6.197714 41 H 4.123080 4.345938 5.001587 10.847177 4.440239 42 H 7.042402 6.034597 8.308234 15.017964 6.986510 43 H 6.661942 5.989359 7.432220 14.714614 6.902744 44 H 3.259393 3.979992 4.039780 10.911150 4.128402 45 H 2.504563 4.191965 2.723097 9.139615 3.742410 46 H 5.560764 6.838823 2.974276 9.622566 6.552445 47 H 6.609015 7.846262 3.468886 10.533210 7.683289 48 H 6.028157 6.827842 4.174214 11.317455 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956590 2.519847 1.506411 2.483348 17 C 7.213118 4.763311 4.814472 3.913881 4.678577 18 C 6.663070 4.352667 4.273819 3.671170 4.347915 19 C 10.375068 8.932771 8.948902 8.928045 9.261649 20 C 7.379243 5.329554 5.293734 4.938769 5.480224 21 C 8.365619 6.359025 6.528085 6.144452 6.770235 22 C 9.247362 7.439752 7.599397 7.344419 7.884462 23 C 9.247114 7.634408 7.638526 7.541369 7.924478 24 C 8.364128 6.803427 6.618820 6.603727 6.863836 25 C 7.384425 5.606226 5.361144 5.240570 5.552981 26 C 3.205699 2.504700 1.524033 2.531523 3.010245 27 C 3.563772 3.561936 2.535709 3.626290 3.682866 28 C 4.200003 4.691984 3.806509 4.772756 4.695397 29 C 4.524833 5.047553 4.346576 5.123206 5.149162 30 C 4.242785 4.364588 3.842772 4.415540 4.690382 31 C 3.589832 3.090096 2.554055 3.111794 3.649896 32 H 3.129051 4.453273 5.177146 6.603832 7.549709 33 H 1.081621 2.862441 3.524233 4.819365 5.837321 34 H 4.268247 2.617544 1.931586 2.542243 3.114021 35 H 4.899230 2.769260 2.166084 1.093398 2.161027 36 H 8.139322 5.721707 5.872904 4.949941 5.678928 37 H 8.602100 6.501562 6.806655 6.302924 7.046975 38 H 10.085922 8.298519 8.558912 8.276392 8.866771 39 H 8.617522 7.270686 6.970688 7.085671 7.207264 40 H 6.831034 5.126543 4.649518 4.615090 4.773634 41 H 3.850624 3.808926 2.735909 3.877730 3.826520 42 H 5.347975 6.092032 5.429414 6.175790 6.119884 43 H 4.909740 5.041610 4.687472 5.084966 5.407194 44 H 2.750823 1.091679 2.187205 2.820505 4.242215 45 H 3.314890 1.091709 2.179466 2.760033 4.183187 46 H 5.977167 4.191800 2.764450 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764882 10.338658 6.787231 27 C 4.890996 7.260243 6.598828 10.626971 7.436419 28 C 6.141499 8.544423 7.948745 11.976810 8.818226 29 C 6.575617 8.973486 8.566964 12.993205 9.585395 30 C 5.852704 8.172980 7.947436 12.766203 9.097031 31 C 4.503402 6.807086 6.584410 11.502319 7.754233 32 H 6.765174 7.987413 7.079950 8.921788 7.171930 33 H 5.695443 7.607654 7.195571 11.282212 8.062656 34 H 2.528594 4.285030 3.268251 7.144380 3.860616 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636229 2.672975 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354899 9.899637 7.007737 42 H 7.641418 10.040512 9.645605 14.019821 10.659515 43 H 6.483962 8.708274 8.626725 13.635188 9.850063 44 H 3.354161 5.081524 4.947942 9.821599 6.066607 45 H 2.562937 3.917212 3.497398 8.054368 4.422378 46 H 2.755917 4.794820 4.180323 8.563300 5.076335 47 H 2.696833 4.495066 4.398509 9.429353 5.584009 48 H 3.437351 5.711757 5.402547 10.237539 6.526020 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095302 9.064669 7.974354 6.757406 27 C 8.753690 9.675560 9.449548 8.246413 7.150944 28 C 10.135475 11.061964 10.819602 9.598915 8.523084 29 C 10.860855 11.886315 11.773410 10.611643 9.455967 30 C 10.304106 11.426251 11.474100 10.408342 9.168038 31 C 8.939533 10.082262 10.184400 9.166577 7.897623 32 H 7.961491 8.409849 8.122394 7.342289 6.833061 33 H 9.074356 10.042614 10.102599 9.204896 8.143766 34 H 5.179018 6.061210 5.892636 4.777459 3.602358 35 H 6.795758 8.068049 8.396395 7.547402 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346641 9.153977 8.794089 7.535914 6.541453 42 H 11.940594 12.956672 12.818200 11.637412 10.501601 43 H 11.006191 12.180329 12.314510 11.298490 10.026351 44 H 7.009805 8.170422 8.493600 7.737348 6.503345 45 H 5.354455 6.448473 6.740288 6.029084 4.845199 46 H 6.433715 7.419205 7.289185 6.132006 4.900371 47 H 6.785122 7.937602 8.078428 7.110120 5.798164 48 H 7.830427 8.931633 8.923142 7.811605 6.529214 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559451 5.489718 6.288510 7.070869 7.125291 33 H 3.023680 3.474730 3.842834 3.850824 3.438835 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061892 36 H 7.288558 8.333955 9.611409 10.006649 9.159540 37 H 8.325740 9.173670 10.536560 11.145116 10.464832 38 H 10.067710 10.692653 12.078850 12.871386 12.364744 39 H 8.216017 8.306845 9.612547 10.720275 10.656641 40 H 5.950263 6.228684 7.581894 8.567274 8.372375 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732434 3.970377 4.894578 4.944693 4.015159 45 H 3.456324 4.470862 5.686728 6.108038 5.410792 46 H 3.350503 3.703018 4.814127 5.530158 5.300865 47 H 4.011209 4.738133 5.668118 6.001978 5.446020 48 H 2.670072 3.182465 3.949125 4.294572 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418146 0.000000 33 H 2.992463 4.162024 0.000000 34 H 4.436631 4.862893 4.853651 0.000000 35 H 2.791645 7.124065 4.752210 3.541857 0.000000 36 H 7.798270 8.806789 8.537930 5.323976 5.198299 37 H 9.082756 8.425507 9.243001 5.706004 6.799970 38 H 11.007773 9.174169 10.884093 7.083642 8.937509 39 H 9.486306 7.381435 9.486342 5.055311 8.092462 40 H 7.157372 6.448771 7.553616 2.814704 5.629189 41 H 3.371398 5.128031 4.042779 3.179069 4.515194 42 H 3.388392 7.834735 4.611959 6.934997 6.025915 43 H 2.133653 7.924409 3.976073 6.558098 4.528853 44 H 2.785127 5.162858 2.717447 3.615222 2.595560 45 H 4.093638 4.587897 3.808334 2.507209 3.089915 46 H 4.294057 7.284427 6.152558 2.665240 3.062199 47 H 4.448209 8.523819 6.767990 3.942088 2.518464 48 H 3.120805 7.771668 5.644175 3.757207 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879630 10.194098 7.491492 5.571817 42 H 11.069001 12.228258 13.945842 11.707586 9.593801 43 H 9.642452 11.080588 13.085188 11.601541 9.275523 44 H 5.970043 7.005044 8.972216 8.267511 6.075633 45 H 4.825233 5.458150 7.269071 6.604366 4.537468 46 H 5.807188 6.869180 8.447682 6.360224 4.012918 47 H 5.387688 6.975025 8.873094 7.526442 5.129199 48 H 6.709983 8.108904 9.924241 8.078600 5.685036 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462862 5.941261 4.488313 0.000000 45 H 4.550860 7.162899 6.057598 1.779488 0.000000 46 H 3.532096 6.495026 6.137269 4.755935 4.368283 47 H 4.903768 6.924686 6.030562 4.929581 4.843700 48 H 3.521082 5.198989 4.637154 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2238057060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000044 0.000013 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000029 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2925 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 544 167. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000004362 -0.000002101 2 9 -0.000001171 -0.000001900 -0.000000562 3 9 0.000001972 0.000004342 0.000001508 4 8 0.000000760 0.000001260 0.000000418 5 7 -0.000002743 0.000000969 0.000001591 6 7 -0.000003230 0.000002146 0.000001711 7 7 -0.000003867 0.000003352 0.000002819 8 7 0.000000783 -0.000001285 -0.000000768 9 7 0.000001279 0.000001761 0.000000412 10 6 -0.000003857 0.000003115 0.000002811 11 6 -0.000003736 0.000001686 0.000002009 12 6 -0.000001904 -0.000000280 0.000000504 13 6 0.000000032 0.000000107 0.000000039 14 6 0.000000894 -0.000001589 -0.000001086 15 6 0.000002917 -0.000001210 -0.000001458 16 6 0.000000688 -0.000002345 -0.000001193 17 6 0.000000052 -0.000003977 -0.000001929 18 6 0.000000475 -0.000002232 -0.000001441 19 6 0.000001082 0.000000886 0.000000107 20 6 0.000000559 -0.000001449 -0.000000865 21 6 -0.000000139 -0.000002270 -0.000001023 22 6 0.000000058 -0.000001459 -0.000000727 23 6 0.000000912 0.000000202 -0.000000219 24 6 0.000001693 0.000000991 0.000000005 25 6 0.000001544 0.000000146 -0.000000393 26 6 0.000000166 0.000000662 0.000000270 27 6 0.000001026 0.000002188 0.000000779 28 6 0.000001173 0.000002801 0.000001012 29 6 0.000000517 0.000001884 0.000000743 30 6 -0.000000219 0.000000239 0.000000213 31 6 -0.000000423 -0.000000316 -0.000000050 32 1 -0.000004090 0.000004274 0.000003305 33 1 -0.000003578 0.000001377 0.000001645 34 1 0.000000691 0.000000900 0.000000182 35 1 0.000000291 -0.000002519 -0.000001334 36 1 -0.000000248 -0.000004915 -0.000002322 37 1 -0.000000896 -0.000003476 -0.000001414 38 1 -0.000000558 -0.000002050 -0.000000842 39 1 0.000002388 0.000002245 0.000000359 40 1 0.000002083 0.000000791 -0.000000221 41 1 0.000001508 0.000003018 0.000001023 42 1 0.000000718 0.000002345 0.000000925 43 1 -0.000000739 -0.000000567 -0.000000050 44 1 -0.000002647 -0.000001298 0.000000137 45 1 -0.000002270 -0.000000864 0.000000201 46 1 0.000003469 -0.000000216 -0.000001164 47 1 0.000003530 -0.000002309 -0.000002200 48 1 0.000003145 -0.000000796 -0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000086 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.73D-11 DEPred=-3.31D-11 R= 8.24D-01 Trust test= 8.24D-01 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.37846832D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 -0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 -0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 0.00000 0.00000 -0.00000 -0.00000 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10958 D5 1.16887 0.00000 0.00000 -0.00001 -0.00001 1.16886 D6 -0.95555 -0.00000 0.00000 -0.00001 -0.00001 -0.95556 D7 -3.05165 -0.00000 0.00000 -0.00001 -0.00001 -3.05166 D8 0.00807 -0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 -0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 -0.00000 -0.00000 -0.01013 D11 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0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.882184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964136 7.929880 6.648861 2 9 0 -2.037566 10.789951 2.893237 3 9 0 2.327127 9.578277 -0.075648 4 8 0 1.106911 8.410582 4.411562 5 7 0 1.141276 11.148649 5.065998 6 7 0 2.166211 10.869285 5.895514 7 7 0 2.746659 12.497934 4.439407 8 7 0 -0.478324 7.356342 6.487915 9 7 0 3.707296 4.247120 12.059660 10 6 0 3.101888 11.703059 5.483611 11 6 0 1.508044 12.114878 4.202002 12 6 0 -0.087004 10.386175 5.128834 13 6 0 -0.047953 9.169270 4.169090 14 6 0 -1.328002 8.296897 4.356259 15 6 0 -1.292905 7.067530 3.438554 16 6 0 -1.457419 7.850989 5.789330 17 6 0 -2.195868 7.247605 8.025627 18 6 0 -0.874426 7.014051 7.765962 19 6 0 2.936650 4.718754 11.336205 20 6 0 0.109125 6.433435 8.698336 21 6 0 -0.140623 6.390720 10.075606 22 6 0 0.781064 5.827114 10.943559 23 6 0 1.976466 5.303356 10.438321 24 6 0 2.241983 5.350263 9.066015 25 6 0 1.311266 5.912920 8.205224 26 6 0 0.046129 9.669476 2.732559 27 6 0 1.161503 9.374753 1.949898 28 6 0 1.245190 9.874599 0.659132 29 6 0 0.256637 10.669375 0.100966 30 6 0 -0.860702 10.970385 0.873286 31 6 0 -0.943754 10.468670 2.161031 32 1 0 4.072737 11.744211 5.955830 33 1 0 0.845926 12.498879 3.437773 34 1 0 1.017185 8.018932 5.297461 35 1 0 -2.197844 8.911707 4.109474 36 1 0 -2.752781 7.038147 8.926540 37 1 0 -1.053555 6.817866 10.477043 38 1 0 0.587987 5.797005 12.009899 39 1 0 3.171708 4.944724 8.683192 40 1 0 1.506387 5.947866 7.139674 41 1 0 1.959969 8.766575 2.354901 42 1 0 0.366803 11.039909 -0.910991 43 1 0 -1.666931 11.587416 0.494328 44 1 0 -0.928726 11.038038 4.887291 45 1 0 -0.183384 10.043576 6.160903 46 1 0 -0.398693 6.477201 3.647625 47 1 0 -2.175114 6.444821 3.602893 48 1 0 -1.273776 7.373843 2.390214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810743 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670119 4.225452 4.794527 0.000000 5 N 5.451636 3.867116 5.505346 2.815400 0.000000 6 N 5.960545 5.166402 6.111250 3.060956 1.347826 7 N 7.639502 5.310052 5.393155 4.404088 2.188708 8 N 2.556190 5.209857 7.475821 2.817026 4.361942 9 N 9.345987 12.642603 13.326358 9.087895 10.155140 10 C 7.238186 5.827331 6.001692 3.996201 2.079849 11 C 6.595583 4.004952 5.040192 3.731839 1.347073 12 C 4.076978 2.994265 5.793735 2.417205 1.447061 13 C 4.023615 2.865827 4.881198 1.402894 2.477226 14 C 2.840362 2.976447 5.885891 2.438194 3.838431 15 C 3.720582 3.835141 5.635432 2.917131 5.022882 16 C 1.736437 4.166704 7.190569 2.964318 4.260397 17 C 1.717912 6.238165 9.566618 5.032130 5.925713 18 C 2.540383 6.273258 8.849636 4.138599 5.333644 19 C 8.191569 11.527618 12.418408 8.057805 9.158734 20 C 3.985553 7.568797 9.580833 4.825052 6.040899 21 C 4.699342 8.633542 10.922374 6.141464 7.026899 22 C 6.073927 9.868238 11.742421 7.031889 7.936889 23 C 6.757825 10.155958 11.355239 6.836140 7.982910 24 C 6.292912 9.274047 10.072406 5.684881 7.129724 25 C 4.976892 7.950931 9.112609 4.546641 6.107085 26 C 5.236918 2.371300 3.619019 2.351409 2.971908 27 C 6.417850 3.623081 2.345834 2.644313 3.585693 28 C 7.574774 4.074995 1.341005 4.030285 4.588515 29 C 7.794430 3.615893 2.347044 4.940278 5.065949 30 C 6.857577 2.344731 3.605648 4.789936 4.649573 31 C 5.537871 1.354906 4.061305 3.675030 3.639856 32 H 8.034114 6.901151 6.642074 4.721648 3.120891 33 H 6.760429 3.395803 4.802916 4.210766 2.135760 34 H 4.205369 4.773923 5.746112 0.972757 3.140716 35 H 2.828370 2.243373 6.199590 3.356157 4.131412 36 H 2.455134 7.140610 10.644112 6.096379 6.853006 37 H 4.420619 8.617416 11.419639 6.632829 7.269963 38 H 6.775505 10.720847 12.782139 8.052006 8.784303 39 H 7.120269 9.737904 9.944868 5.875574 7.462937 40 H 4.914759 7.351029 8.118767 3.696911 5.610845 41 H 6.586726 4.512665 2.588674 2.254838 3.700620 42 H 8.827163 4.507285 2.583996 5.982532 6.027938 43 H 7.275890 2.555011 4.507107 5.755971 5.383188 44 H 4.111772 2.295066 6.112466 3.357627 2.080643 45 H 3.526811 3.830497 6.738971 2.718773 2.043214 46 H 4.207040 4.674913 5.559634 2.566789 5.119151 47 H 3.479350 4.404848 6.604573 3.910224 5.938443 48 H 4.615471 3.536411 4.889428 3.290646 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436809 6.405690 0.000000 9 N 9.177402 11.272401 7.630926 0.000000 10 C 1.319218 1.359549 5.720183 9.960019 0.000000 11 C 2.202877 1.318052 5.640453 11.334951 2.086254 12 C 2.428616 3.600623 3.343668 10.006051 3.468297 13 C 3.282243 4.354645 2.974706 10.029485 4.250830 14 C 4.603913 5.853076 2.480030 10.054716 5.700596 15 C 5.696971 6.841716 3.169473 10.357616 6.707056 16 C 4.717211 6.410200 1.300509 8.887024 5.976553 17 C 6.056540 8.053291 2.307886 7.753946 7.374221 18 C 5.254225 7.365541 1.381110 6.861773 6.557972 19 C 8.247650 10.397960 6.490365 1.157463 9.113764 20 C 5.635972 7.865953 2.466337 5.387514 6.860032 21 C 6.546158 8.797795 3.730683 4.830940 7.734419 22 C 7.268072 9.521943 4.876204 3.507833 8.350089 23 C 7.186979 9.399049 5.083942 2.596179 8.171410 24 C 6.365329 8.529326 4.251003 3.510837 7.343778 25 C 5.534550 7.720372 2.869713 4.834515 6.643735 26 C 3.992314 4.266892 4.441659 11.393020 4.587091 27 C 4.337159 4.297050 5.230355 11.618131 4.655451 28 C 5.409009 4.840122 6.579273 12.950001 5.483265 29 C 6.104361 5.325966 7.232529 14.005812 6.175501 30 C 5.864743 5.297517 6.688167 13.827649 6.123237 31 C 4.876345 4.788325 5.350246 12.582639 5.378705 32 H 2.098565 2.150842 6.344184 9.674537 1.080385 33 H 3.230979 2.148502 6.123944 12.272567 3.147721 34 H 3.130885 4.877376 2.023056 8.196988 4.237149 35 H 5.105588 6.117025 3.321579 10.946895 6.145491 36 H 6.932620 8.954746 3.349820 7.703173 8.239680 37 H 6.911678 9.119092 4.066201 5.637296 8.128172 38 H 8.099661 10.338020 5.836169 3.483491 9.153885 39 H 6.624393 8.674177 4.894678 3.489133 7.477786 40 H 5.118952 7.192573 2.519460 5.651796 6.197614 41 H 4.123090 4.345928 5.001583 10.847165 4.440242 42 H 7.042408 6.034593 8.308232 15.017945 6.986515 43 H 6.661945 5.989363 7.432217 14.714591 6.902750 44 H 3.259391 3.979994 4.039770 10.911102 4.128401 45 H 2.504560 4.191965 2.723078 9.139564 3.742408 46 H 5.560768 6.838815 2.974302 9.622617 6.552443 47 H 6.609016 7.846259 3.468907 10.533259 7.683288 48 H 6.028164 6.827840 4.174231 11.317494 6.888952 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331488 1.550320 0.000000 14 C 4.758564 2.549908 1.560319 0.000000 15 C 5.822704 3.914671 2.549686 1.534522 0.000000 16 C 5.430867 2.956596 2.519849 1.506411 2.483349 17 C 7.213141 4.763332 4.814480 3.913881 4.678569 18 C 6.663063 4.352666 4.273818 3.671172 4.347925 19 C 10.374990 8.932726 8.948882 8.928046 9.261684 20 C 7.379213 5.329537 5.293727 4.938771 5.480244 21 C 8.365602 6.359016 6.528082 6.144453 6.770250 22 C 9.247327 7.439731 7.599389 7.344420 7.884484 23 C 9.247049 7.634371 7.638510 7.541371 7.924509 24 C 8.364048 6.803381 6.618799 6.603730 6.863874 25 C 7.384360 5.606188 5.361126 5.240574 5.553015 26 C 3.205689 2.504699 1.524033 2.531524 3.010243 27 C 3.563754 3.561935 2.535709 3.626291 3.682865 28 C 4.199985 4.691982 3.806509 4.772757 4.695396 29 C 4.524820 5.047549 4.346576 5.123208 5.149161 30 C 4.242779 4.364585 3.842772 4.415542 4.690381 31 C 3.589829 3.090094 2.554055 3.111796 3.649894 32 H 3.129051 4.453272 5.177147 6.603831 7.549711 33 H 1.081621 2.862440 3.524222 4.819361 5.837307 34 H 4.268224 2.617538 1.931585 2.542249 3.114036 35 H 4.899231 2.769259 2.166084 1.093398 2.161027 36 H 8.139354 5.721733 5.872914 4.949941 5.678917 37 H 8.602107 6.501568 6.806659 6.302924 7.046982 38 H 10.085894 8.298503 8.558907 8.276393 8.866789 39 H 8.617420 7.270629 6.970662 7.085675 7.207309 40 H 6.830956 5.126496 4.649494 4.615096 4.773676 41 H 3.850604 3.808925 2.735909 3.877730 3.826519 42 H 5.347962 6.092028 5.429414 6.175792 6.119883 43 H 4.909738 5.041607 4.687472 5.084968 5.407193 44 H 2.750827 1.091679 2.187205 2.820509 4.242217 45 H 3.314892 1.091709 2.179466 2.760033 4.183190 46 H 5.977154 4.191802 2.764449 2.162653 1.091702 47 H 6.787792 4.714124 3.502572 2.171484 1.092275 48 H 5.787790 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722122 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937290 3.764351 2.456650 2.420234 25 C 4.154308 3.756810 2.486501 3.724372 1.399728 26 C 3.861528 6.237674 5.764881 10.338640 6.787225 27 C 4.890996 7.260246 6.598827 10.626958 7.436415 28 C 6.141500 8.544427 7.948745 11.976797 8.818223 29 C 6.575620 8.973491 8.566964 12.993189 9.585391 30 C 5.852708 8.172988 7.947437 12.766184 9.097026 31 C 4.503405 6.807094 6.584410 11.502299 7.754227 32 H 6.765170 7.987423 7.079930 8.921669 7.171883 33 H 5.695445 7.607680 7.195566 11.282141 8.062631 34 H 2.528598 4.285038 3.268253 7.144365 3.860612 35 H 2.120205 4.255056 4.326944 9.806606 5.702771 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817167 2.738429 2.724065 4.589789 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772195 4.022552 2.682771 4.600786 2.148847 41 H 4.930734 7.192731 6.354897 9.899625 7.007734 42 H 7.641420 10.040518 9.645606 14.019805 10.659511 43 H 6.483967 8.708283 8.626726 13.635167 9.850058 44 H 3.354172 5.081553 4.947946 9.821557 6.066595 45 H 2.562942 3.917237 3.497396 8.054322 4.422358 46 H 2.755920 4.794816 4.180339 8.563347 5.076365 47 H 2.696832 4.495050 4.398518 9.429398 5.584032 48 H 3.437352 5.711749 5.402556 10.237575 6.526039 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043970 9.095295 9.064656 7.974337 6.757392 27 C 8.753691 9.675557 9.449538 8.246398 7.150931 28 C 10.135476 11.061961 10.819592 9.598901 8.523073 29 C 10.860854 11.886309 11.773398 10.611629 9.455956 30 C 10.304102 11.426243 11.474086 10.408325 9.168026 31 C 8.939529 10.082253 10.184385 9.166560 7.897610 32 H 7.961458 8.409791 8.122296 7.342171 6.832967 33 H 9.074343 10.042583 10.102542 9.204825 8.143708 34 H 5.179021 6.061208 5.892624 4.777440 3.602340 35 H 6.795753 8.068044 8.396391 7.547400 6.171041 36 H 2.926240 4.245354 5.259350 5.274095 4.278190 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153977 8.794080 7.535899 6.541440 42 H 11.940593 12.956666 12.818189 11.637398 10.501591 43 H 11.006187 12.180320 12.314494 11.298474 10.026339 44 H 7.009799 8.170403 8.493566 7.737307 6.503312 45 H 5.354445 6.448450 6.740249 6.029036 4.845157 46 H 6.433740 7.419238 7.289229 6.132056 4.900417 47 H 6.785137 7.937627 8.078468 7.110169 5.798208 48 H 7.830442 8.931654 8.923174 7.811643 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489727 6.288520 7.070879 7.125299 33 H 3.023660 3.474698 3.842800 3.850796 3.438818 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739621 4.020372 4.968551 5.018168 4.061897 36 H 7.288566 8.333960 9.611414 10.006657 9.159550 37 H 8.325744 9.173677 10.536566 11.145120 10.464834 38 H 10.067705 10.692653 12.078849 12.871382 12.364737 39 H 8.215994 8.306823 9.612527 10.720255 10.656619 40 H 5.950244 6.228666 7.581879 8.567260 8.372361 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894572 4.944685 4.015151 45 H 3.456323 4.470862 5.686727 6.108034 5.410788 46 H 3.350497 3.703011 4.814120 5.530151 5.300859 47 H 4.011209 4.738133 5.668120 6.001980 5.446022 48 H 2.670072 3.182468 3.949128 4.294572 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992452 4.162024 0.000000 34 H 4.436630 4.862874 4.853627 0.000000 35 H 2.791649 7.124064 4.752212 3.541860 0.000000 36 H 7.798281 8.806807 8.537965 5.323984 5.198299 37 H 9.082757 8.425503 9.243011 5.706014 6.799964 38 H 11.007765 9.174120 10.884070 7.083643 8.937502 39 H 9.486284 7.381285 9.486250 5.055284 8.092461 40 H 7.157357 6.448663 7.553546 2.814673 5.629192 41 H 3.371398 5.128040 4.042747 3.179067 4.515196 42 H 3.388391 7.834745 4.611931 6.934996 6.025921 43 H 2.133654 7.924417 3.976064 6.558097 4.528859 44 H 2.785121 5.162856 2.717452 3.615219 2.595563 45 H 4.093634 4.587895 3.808336 2.507206 3.089909 46 H 4.294051 7.284428 6.152537 2.665259 3.062199 47 H 4.448210 8.523819 6.767981 3.942101 2.518465 48 H 3.120801 7.771675 5.644158 3.757224 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879639 10.194100 7.491469 5.571796 42 H 11.069008 12.228262 13.945837 11.707567 9.593789 43 H 9.642464 11.080588 13.085178 11.601520 9.275511 44 H 5.970079 7.005052 8.972201 8.267460 6.075595 45 H 4.825262 5.458156 7.269053 6.604307 4.537418 46 H 5.807180 6.869195 8.447712 6.360281 4.012971 47 H 5.387667 6.975026 8.873114 7.526501 5.129253 48 H 6.709971 8.108909 9.924260 8.078645 5.685077 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941252 4.488306 0.000000 45 H 4.550862 7.162896 6.057592 1.779487 0.000000 46 H 3.532089 6.495019 6.137264 4.755937 4.368290 47 H 4.903767 6.924689 6.030564 4.929585 4.843701 48 H 3.521087 5.198990 4.637149 4.447559 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2248733616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000039 -0.000016 0.000016 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2412 2070. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1613 1397. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000004583 -0.000002236 2 9 -0.000001237 -0.000001824 -0.000000505 3 9 0.000001924 0.000004373 0.000001515 4 8 0.000000651 0.000001068 0.000000667 5 7 -0.000002836 0.000001233 0.000001152 6 7 -0.000002734 0.000001857 0.000002017 7 7 -0.000004066 0.000002550 0.000002348 8 7 0.000000700 -0.000001431 -0.000001000 9 7 0.000001163 0.000001590 0.000000261 10 6 -0.000003866 0.000003706 0.000003134 11 6 -0.000003976 0.000002314 0.000002519 12 6 -0.000001898 -0.000000737 0.000000147 13 6 -0.000000352 0.000000168 0.000000085 14 6 0.000001365 -0.000001612 -0.000000972 15 6 0.000002901 -0.000001125 -0.000001316 16 6 0.000000460 -0.000002030 -0.000001215 17 6 0.000000028 -0.000003697 -0.000001711 18 6 0.000000474 -0.000002380 -0.000001301 19 6 0.000001255 0.000000953 0.000000424 20 6 0.000000675 -0.000001436 -0.000000812 21 6 -0.000000079 -0.000002226 -0.000001264 22 6 0.000000057 -0.000001421 -0.000000827 23 6 0.000000922 0.000000153 -0.000000197 24 6 0.000001497 0.000001077 -0.000000113 25 6 0.000001457 0.000000195 -0.000000309 26 6 0.000000200 0.000000535 0.000000051 27 6 0.000001177 0.000002173 0.000000713 28 6 0.000000981 0.000002844 0.000001148 29 6 0.000000794 0.000001839 0.000000548 30 6 -0.000000218 0.000000220 0.000000220 31 6 -0.000000498 -0.000000423 -0.000000089 32 1 -0.000004051 0.000004244 0.000003318 33 1 -0.000003420 0.000001411 0.000001763 34 1 0.000000682 0.000000927 0.000000097 35 1 0.000000290 -0.000002490 -0.000001388 36 1 -0.000000239 -0.000004922 -0.000002309 37 1 -0.000000908 -0.000003434 -0.000001406 38 1 -0.000000538 -0.000002081 -0.000000808 39 1 0.000002397 0.000002166 0.000000381 40 1 0.000002061 0.000000780 -0.000000262 41 1 0.000001449 0.000003150 0.000001002 42 1 0.000000681 0.000002306 0.000000972 43 1 -0.000000819 -0.000000595 -0.000000054 44 1 -0.000002751 -0.000001242 0.000000094 45 1 -0.000002159 -0.000000788 0.000000318 46 1 0.000003468 -0.000000178 -0.000001194 47 1 0.000003520 -0.000002343 -0.000002211 48 1 0.000003197 -0.000000833 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000657 RMS 0.000000102 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 5.00D-12 DEPred=-2.88D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.80563208D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584584D-03 Quartic linear search produced a step of -0.58791. Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.484519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964122 7.929915 6.648872 2 9 0 -2.037569 10.789942 2.893228 3 9 0 2.327133 9.578276 -0.075648 4 8 0 1.106918 8.410595 4.411568 5 7 0 1.141263 11.148666 5.065997 6 7 0 2.166203 10.869305 5.895509 7 7 0 2.746637 12.497962 4.439406 8 7 0 -0.478320 7.356339 6.487915 9 7 0 3.707278 4.247066 12.059649 10 6 0 3.101873 11.703087 5.483607 11 6 0 1.508022 12.114902 4.202006 12 6 0 -0.087011 10.386182 5.128831 13 6 0 -0.047950 9.169275 4.169090 14 6 0 -1.327993 8.296894 4.356260 15 6 0 -1.292882 7.067521 3.438564 16 6 0 -1.457412 7.850997 5.789333 17 6 0 -2.195856 7.247640 8.025639 18 6 0 -0.874420 7.014063 7.765968 19 6 0 2.936637 4.718713 11.336197 20 6 0 0.109127 6.433435 8.698338 21 6 0 -0.140614 6.390731 10.075609 22 6 0 0.781069 5.827112 10.943559 23 6 0 1.976459 5.303330 10.438317 24 6 0 2.241968 5.350227 9.066009 25 6 0 1.311256 5.912897 8.205221 26 6 0 0.046132 9.669476 2.732557 27 6 0 1.161508 9.374755 1.949899 28 6 0 1.245193 9.874595 0.659130 29 6 0 0.256637 10.669363 0.100959 30 6 0 -0.860705 10.970370 0.873277 31 6 0 -0.943755 10.468662 2.161024 32 1 0 4.072724 11.744242 5.955823 33 1 0 0.845900 12.498904 3.437781 34 1 0 1.017189 8.018940 5.297465 35 1 0 -2.197838 8.911696 4.109465 36 1 0 -2.752767 7.038196 8.926557 37 1 0 -1.053535 6.817894 10.477050 38 1 0 0.587998 5.797011 12.009901 39 1 0 3.171683 4.944670 8.683182 40 1 0 1.506371 5.947835 7.139670 41 1 0 1.959978 8.766584 2.354905 42 1 0 0.366801 11.039892 -0.911000 43 1 0 -1.666937 11.587395 0.494315 44 1 0 -0.928736 11.038039 4.887284 45 1 0 -0.183391 10.043586 6.160900 46 1 0 -0.398669 6.477198 3.647648 47 1 0 -2.175089 6.444808 3.602901 48 1 0 -1.273745 7.373825 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451609 3.867115 5.505354 2.815402 0.000000 6 N 5.960521 5.166400 6.111249 3.060951 1.347826 7 N 7.639474 5.310049 5.393168 4.404092 2.188708 8 N 2.556190 5.209862 7.475823 2.817029 4.361954 9 N 9.345987 12.642617 13.326366 9.087903 10.155180 10 C 7.238161 5.827329 6.001696 3.996201 2.079849 11 C 6.595555 4.004951 5.040212 3.731849 1.347073 12 C 4.076953 2.994264 5.793738 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885889 2.438192 3.838431 15 C 3.720597 3.835149 5.635431 2.917126 5.022882 16 C 1.736436 4.166702 7.190568 2.964317 4.260393 17 C 1.717912 6.238157 9.566616 5.032126 5.925694 18 C 2.540383 6.273258 8.849636 4.138598 5.333644 19 C 8.191569 11.527631 12.418416 8.057813 9.158770 20 C 3.985552 7.568802 9.580835 4.825054 6.040911 21 C 4.699342 8.633545 10.922373 6.141461 7.026903 22 C 6.073926 9.868244 11.742422 7.031889 7.936902 23 C 6.757824 10.155968 11.355245 6.836146 7.982940 24 C 6.292911 9.274058 10.072415 5.684893 7.129764 25 C 4.976891 7.950941 9.112617 4.546652 6.107119 26 C 5.236910 2.371300 3.619019 2.351410 2.971911 27 C 6.417846 3.623081 2.345834 2.644315 3.585699 28 C 7.574769 4.074994 1.341006 4.030287 4.588522 29 C 7.794423 3.615893 2.347044 4.940280 5.065955 30 C 6.857567 2.344731 3.605647 4.789937 4.649577 31 C 5.537860 1.354906 4.061305 3.675030 3.639859 32 H 8.034091 6.901148 6.642073 4.721645 3.120891 33 H 6.760402 3.395803 4.802947 4.210780 2.135760 34 H 4.205361 4.773923 5.746113 0.972757 3.140725 35 H 2.828369 2.243374 6.199585 3.356156 4.131414 36 H 2.455134 7.140600 10.644110 6.096374 6.852982 37 H 4.420620 8.617415 11.419634 6.632821 7.269953 38 H 6.775505 10.720853 12.782138 8.052004 8.784311 39 H 7.120268 9.737919 9.944882 5.875591 7.462988 40 H 4.914757 7.351039 8.118779 3.696930 5.610888 41 H 6.586724 4.512665 2.588674 2.254840 3.700626 42 H 8.827156 4.507285 2.583996 5.982534 6.027945 43 H 7.275879 2.555011 4.507107 5.755972 5.383191 44 H 4.111742 2.295064 6.112469 3.357627 2.080643 45 H 3.526782 3.830496 6.738974 2.718772 2.043214 46 H 4.207052 4.674922 5.559640 2.566786 5.119152 47 H 3.479375 4.404853 6.604569 3.910221 5.938444 48 H 4.615486 3.536424 4.889421 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405703 0.000000 9 N 9.177449 11.272454 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960075 0.000000 11 C 2.202878 1.318052 5.640466 11.334996 2.086254 12 C 2.428616 3.600622 3.343679 10.006079 3.468297 13 C 3.282240 4.354646 2.974712 10.029497 4.250829 14 C 4.603911 5.853076 2.480029 10.054714 5.700595 15 C 5.696965 6.841717 3.169459 10.357590 6.707052 16 C 4.717207 6.410197 1.300509 8.887024 5.976550 17 C 6.056523 8.053272 2.307886 7.753946 7.374203 18 C 5.254226 7.365543 1.381110 6.861773 6.557974 19 C 8.247693 10.398007 6.490365 1.157463 9.113814 20 C 5.635987 7.865968 2.466337 5.387514 6.860048 21 C 6.546164 8.797799 3.730683 4.830941 7.734425 22 C 7.268089 9.521960 4.876204 3.507834 8.350108 23 C 7.187015 9.399087 5.083942 2.596179 8.171451 24 C 6.365377 8.529377 4.251003 3.510837 7.343832 25 C 5.534589 7.720412 2.869712 4.834514 6.643779 26 C 3.992312 4.266895 4.441663 11.393031 4.587091 27 C 4.337157 4.297057 5.230357 11.618141 4.655453 28 C 5.409009 4.840132 6.579275 12.950011 5.483267 29 C 6.104362 5.325974 7.232531 14.005824 6.175504 30 C 5.864743 5.297522 6.688169 13.827661 6.123238 31 C 4.876344 4.788327 5.350249 12.582652 5.378705 32 H 2.098565 2.150842 6.344196 9.674600 1.080385 33 H 3.230979 2.148501 6.123958 12.272609 3.147721 34 H 3.130890 4.877386 2.023057 8.196997 4.237157 35 H 5.105589 6.117025 3.321581 10.946899 6.145492 36 H 6.932598 8.954720 3.349821 7.703172 8.239656 37 H 6.911668 9.119080 4.066201 5.637298 8.128161 38 H 8.099672 10.338030 5.836169 3.483492 9.153897 39 H 6.624455 8.674245 4.894678 3.489132 7.477858 40 H 5.119002 7.192625 2.519458 5.651796 6.197669 41 H 4.123087 4.345937 5.001586 10.847173 4.440243 42 H 7.042409 6.034603 8.308234 15.017956 6.986519 43 H 6.661945 5.989367 7.432220 14.714604 6.902751 44 H 3.259393 3.979992 4.039779 10.911131 4.128402 45 H 2.504563 4.191965 2.723090 9.139595 3.742410 46 H 5.560760 6.838818 2.974282 9.622581 6.552439 47 H 6.609012 7.846260 3.468893 10.533228 7.683286 48 H 6.028156 6.827841 4.174218 11.317466 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956591 2.519847 1.506411 2.483348 17 C 7.213122 4.763316 4.814474 3.913881 4.678575 18 C 6.663063 4.352665 4.273818 3.671171 4.347918 19 C 10.375030 8.932752 8.948894 8.928045 9.261659 20 C 7.379226 5.329547 5.293731 4.938769 5.480230 21 C 8.365605 6.359019 6.528083 6.144452 6.770239 22 C 9.247341 7.439742 7.599393 7.344419 7.884468 23 C 9.247082 7.634392 7.638519 7.541369 7.924487 24 C 8.364092 6.803408 6.618812 6.603727 6.863847 25 C 7.384396 5.606212 5.361137 5.240571 5.552991 26 C 3.205700 2.504700 1.524033 2.531523 3.010245 27 C 3.563771 3.561937 2.535709 3.626290 3.682864 28 C 4.200003 4.691984 3.806509 4.772756 4.695397 29 C 4.524835 5.047552 4.346576 5.123207 5.149164 30 C 4.242789 4.364587 3.842772 4.415541 4.690385 31 C 3.589836 3.090095 2.554055 3.111795 3.649898 32 H 3.129051 4.453272 5.177144 6.603829 7.549705 33 H 1.081621 2.862440 3.524232 4.819367 5.837321 34 H 4.268237 2.617543 1.931585 2.542244 3.114022 35 H 4.899234 2.769261 2.166084 1.093398 2.161027 36 H 8.139327 5.721713 5.872907 4.949941 5.678925 37 H 8.602095 6.501561 6.806655 6.302923 7.046977 38 H 10.085902 8.298510 8.558909 8.276392 8.866776 39 H 8.617479 7.270664 6.970678 7.085672 7.207278 40 H 6.831002 5.126526 4.649510 4.615092 4.773647 41 H 3.850621 3.808927 2.735910 3.877729 3.826516 42 H 5.347977 6.092031 5.429414 6.175791 6.119885 43 H 4.909745 5.041608 4.687472 5.084968 5.407198 44 H 2.750823 1.091679 2.187205 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760031 4.183186 46 H 5.977164 4.191800 2.764450 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787797 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338651 6.787229 27 C 4.890996 7.260244 6.598828 10.626966 7.436418 28 C 6.141499 8.544424 7.948745 11.976806 8.818225 29 C 6.575618 8.973487 8.566964 12.993199 9.585394 30 C 5.852705 8.172982 7.947436 12.766195 9.097029 31 C 4.503403 6.807088 6.584410 11.502311 7.754230 32 H 6.765167 7.987407 7.079933 8.921725 7.171901 33 H 5.695445 7.607661 7.195567 11.282178 8.062643 34 H 2.528594 4.285032 3.268251 7.144374 3.860614 35 H 2.120205 4.255057 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738428 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354899 9.899633 7.007737 42 H 7.641419 10.040514 9.645605 14.019815 10.659514 43 H 6.483964 8.708276 8.626725 13.635179 9.850061 44 H 3.354166 5.081535 4.947945 9.821583 6.066603 45 H 2.562936 3.917216 3.497395 8.054350 4.422369 46 H 2.755917 4.794818 4.180326 8.563313 5.076342 47 H 2.696834 4.495062 4.398513 9.429370 5.584018 48 H 3.437351 5.711755 5.402549 10.237549 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064664 7.974348 6.757401 27 C 8.753690 9.675559 9.449545 8.246408 7.150940 28 C 10.135475 11.061963 10.819599 9.598911 8.523081 29 C 10.860854 11.886312 11.773405 10.611639 9.455964 30 C 10.304103 11.426247 11.474094 10.408336 9.168034 31 C 8.939531 10.082258 10.184394 9.166571 7.897618 32 H 7.961465 8.409812 8.122341 7.342231 6.833014 33 H 9.074346 10.042596 10.102572 9.204865 8.143742 34 H 5.179019 6.061209 5.892631 4.777452 3.602352 35 H 6.795757 8.068047 8.396394 7.547401 6.171041 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346642 9.153978 8.794086 7.535910 6.541450 42 H 11.940593 12.956669 12.818196 11.637408 10.501598 43 H 11.006188 12.180324 12.314503 11.298484 10.026347 44 H 7.009803 8.170415 8.493587 7.737333 6.503334 45 H 5.354449 6.448462 6.740272 6.029067 4.845184 46 H 6.433721 7.419213 7.289197 6.132020 4.900383 47 H 6.785128 7.937612 8.078443 7.110137 5.798179 48 H 7.830430 8.931639 8.923150 7.811615 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489724 6.288519 7.070878 7.125298 33 H 3.023679 3.474724 3.842829 3.850822 3.438837 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018163 4.061894 36 H 7.288560 8.333956 9.611410 10.006651 9.159542 37 H 8.325740 9.173672 10.536561 11.145117 10.464831 38 H 10.067707 10.692653 12.078850 12.871384 12.364740 39 H 8.216009 8.306838 9.612541 10.720269 10.656634 40 H 5.950257 6.228679 7.581891 8.567271 8.372371 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686729 6.108037 5.410790 46 H 3.350504 3.703018 4.814128 5.530160 5.300868 47 H 4.011209 4.738131 5.668117 6.001979 5.446023 48 H 2.670072 3.182462 3.949124 4.294574 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862880 4.853642 0.000000 35 H 2.791646 7.124065 4.752217 3.541857 0.000000 36 H 7.798272 8.806785 8.537939 5.323978 5.198300 37 H 9.082755 8.425493 9.242999 5.706006 6.799968 38 H 11.007768 9.174134 10.884077 7.083642 8.937507 39 H 9.486298 7.381365 9.486304 5.055301 8.092462 40 H 7.157367 6.448721 7.553590 2.814693 5.629190 41 H 3.371398 5.128037 4.042772 3.179069 4.515193 42 H 3.388392 7.834745 4.611957 6.934998 6.025916 43 H 2.133653 7.924416 3.976077 6.558098 4.528855 44 H 2.785122 5.162858 2.717447 3.615222 2.595564 45 H 4.093635 4.587897 3.808334 2.507210 3.089912 46 H 4.294059 7.284420 6.152555 2.665242 3.062199 47 H 4.448212 8.523814 6.767992 3.942090 2.518464 48 H 3.120807 7.771666 5.644175 3.757208 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879633 10.194099 7.491485 5.571812 42 H 11.069002 12.228259 13.945839 11.707580 9.593798 43 H 9.642455 11.080586 13.085182 11.601534 9.275520 44 H 5.970055 7.005047 8.972209 8.267492 6.075621 45 H 4.825238 5.458149 7.269061 6.604345 4.537451 46 H 5.807184 6.869182 8.447689 6.360241 4.012933 47 H 5.387684 6.975027 8.873102 7.526463 5.129217 48 H 6.709980 8.108905 9.924246 8.078612 5.685047 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941255 4.488307 0.000000 45 H 4.550864 7.162898 6.057594 1.779488 0.000000 46 H 3.532093 6.495028 6.137273 4.755937 4.368284 47 H 4.903765 6.924688 6.030566 4.929584 4.843699 48 H 3.521077 5.198991 4.637158 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243646978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000031 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000026 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1285 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000122 -0.000004428 -0.000002091 2 9 -0.000001171 -0.000001924 -0.000000587 3 9 0.000001960 0.000004353 0.000001516 4 8 0.000000770 0.000001255 0.000000354 5 7 -0.000003031 0.000001110 0.000001399 6 7 -0.000002990 0.000001952 0.000002026 7 7 -0.000004228 0.000003130 0.000002969 8 7 0.000000937 -0.000001276 -0.000000968 9 7 0.000001201 0.000001704 0.000000347 10 6 -0.000003777 0.000003409 0.000002525 11 6 -0.000003249 0.000001908 0.000001942 12 6 -0.000001996 -0.000000395 0.000000415 13 6 -0.000000005 0.000000084 0.000000005 14 6 0.000000922 -0.000001644 -0.000001047 15 6 0.000002879 -0.000001168 -0.000001427 16 6 0.000000381 -0.000002248 -0.000001337 17 6 -0.000000113 -0.000003899 -0.000001954 18 6 0.000000371 -0.000002251 -0.000001184 19 6 0.000001224 0.000000891 0.000000270 20 6 0.000000590 -0.000001430 -0.000000842 21 6 -0.000000142 -0.000002268 -0.000000962 22 6 -0.000000000 -0.000001428 -0.000000754 23 6 0.000000902 0.000000178 -0.000000261 24 6 0.000001679 0.000000988 -0.000000011 25 6 0.000001624 0.000000146 -0.000000388 26 6 0.000000131 0.000000713 0.000000223 27 6 0.000001036 0.000002200 0.000000794 28 6 0.000001192 0.000002799 0.000001004 29 6 0.000000493 0.000001889 0.000000732 30 6 -0.000000218 0.000000196 0.000000276 31 6 -0.000000422 -0.000000301 -0.000000078 32 1 -0.000004162 0.000004245 0.000003311 33 1 -0.000003569 0.000001319 0.000001700 34 1 0.000000728 0.000000877 0.000000263 35 1 0.000000322 -0.000002510 -0.000001316 36 1 -0.000000224 -0.000004931 -0.000002338 37 1 -0.000000897 -0.000003472 -0.000001414 38 1 -0.000000562 -0.000002069 -0.000000822 39 1 0.000002406 0.000002222 0.000000350 40 1 0.000002087 0.000000802 -0.000000305 41 1 0.000001537 0.000003019 0.000001050 42 1 0.000000718 0.000002329 0.000000928 43 1 -0.000000740 -0.000000591 -0.000000050 44 1 -0.000002673 -0.000001275 0.000000154 45 1 -0.000002223 -0.000000888 0.000000325 46 1 0.000003481 -0.000000219 -0.000001173 47 1 0.000003545 -0.000002304 -0.000002196 48 1 0.000003154 -0.000000799 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000055 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -4.55D-13 DEPred=-2.48D-11 R= 1.83D-02 Trust test= 1.83D-02 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.63837566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 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-3.10694 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.334372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964137 7.929877 6.648860 2 9 0 -2.037566 10.789952 2.893237 3 9 0 2.327125 9.578275 -0.075649 4 8 0 1.106911 8.410582 4.411562 5 7 0 1.141277 11.148649 5.065999 6 7 0 2.166213 10.869283 5.895514 7 7 0 2.746662 12.497932 4.439407 8 7 0 -0.478324 7.356345 6.487916 9 7 0 3.707295 4.247118 12.059660 10 6 0 3.101890 11.703057 5.483610 11 6 0 1.508045 12.114879 4.202004 12 6 0 -0.087004 10.386176 5.128834 13 6 0 -0.047954 9.169271 4.169089 14 6 0 -1.328003 8.296898 4.356259 15 6 0 -1.292905 7.067530 3.438555 16 6 0 -1.457420 7.850990 5.789330 17 6 0 -2.195868 7.247604 8.025627 18 6 0 -0.874426 7.014052 7.765963 19 6 0 2.936650 4.718753 11.336205 20 6 0 0.109125 6.433436 8.698337 21 6 0 -0.140625 6.390717 10.075606 22 6 0 0.781062 5.827110 10.943559 23 6 0 1.976467 5.303357 10.438322 24 6 0 2.241986 5.350269 9.066016 25 6 0 1.311268 5.912927 8.205225 26 6 0 0.046128 9.669476 2.732559 27 6 0 1.161502 9.374752 1.949897 28 6 0 1.245189 9.874597 0.659131 29 6 0 0.256636 10.669374 0.100965 30 6 0 -0.860703 10.970384 0.873285 31 6 0 -0.943755 10.468670 2.161031 32 1 0 4.072740 11.744206 5.955828 33 1 0 0.845927 12.498882 3.437776 34 1 0 1.017185 8.018933 5.297461 35 1 0 -2.197844 8.911708 4.109474 36 1 0 -2.752782 7.038145 8.926539 37 1 0 -1.053559 6.817858 10.477042 38 1 0 0.587983 5.796997 12.009899 39 1 0 3.171712 4.944734 8.683193 40 1 0 1.506391 5.947876 7.139676 41 1 0 1.959968 8.766574 2.354900 42 1 0 0.366801 11.039907 -0.910993 43 1 0 -1.666932 11.587416 0.494327 44 1 0 -0.928725 11.038039 4.887291 45 1 0 -0.183384 10.043577 6.160903 46 1 0 -0.398694 6.477202 3.647627 47 1 0 -2.175114 6.444822 3.602894 48 1 0 -1.273775 7.373842 2.390214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810745 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670119 4.225452 4.794528 0.000000 5 N 5.451639 3.867118 5.505348 2.815400 0.000000 6 N 5.960548 5.166403 6.111251 3.060955 1.347826 7 N 7.639505 5.310054 5.393157 4.404087 2.188708 8 N 2.556190 5.209857 7.475821 2.817025 4.361941 9 N 9.345988 12.642604 13.326359 9.087895 10.155141 10 C 7.238189 5.827332 6.001693 3.996200 2.079849 11 C 6.595586 4.004954 5.040195 3.731840 1.347073 12 C 4.076982 2.994265 5.793735 2.417205 1.447061 13 C 4.023616 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976447 5.885890 2.438193 3.838431 15 C 3.720580 3.835142 5.635431 2.917130 5.022882 16 C 1.736437 4.166704 7.190569 2.964318 4.260397 17 C 1.717912 6.238166 9.566618 5.032130 5.925714 18 C 2.540383 6.273259 8.849636 4.138599 5.333644 19 C 8.191570 11.527619 12.418409 8.057805 9.158734 20 C 3.985553 7.568798 9.580833 4.825051 6.040898 21 C 4.699343 8.633544 10.922376 6.141465 7.026902 22 C 6.073927 9.868239 11.742423 7.031891 7.936891 23 C 6.757825 10.155959 11.355240 6.836140 7.982909 24 C 6.292912 9.274046 10.072404 5.684880 7.129720 25 C 4.976892 7.950930 9.112608 4.546639 6.107080 26 C 5.236919 2.371300 3.619019 2.351409 2.971909 27 C 6.417851 3.623081 2.345834 2.644314 3.585695 28 C 7.574775 4.074994 1.341005 4.030285 4.588517 29 C 7.794431 3.615893 2.347044 4.940279 5.065951 30 C 6.857578 2.344731 3.605648 4.789936 4.649575 31 C 5.537872 1.354906 4.061305 3.675030 3.639858 32 H 8.034117 6.901152 6.642074 4.721646 3.120891 33 H 6.760433 3.395806 4.802921 4.210768 2.135760 34 H 4.205370 4.773923 5.746112 0.972758 3.140716 35 H 2.828370 2.243373 6.199590 3.356157 4.131413 36 H 2.455134 7.140612 10.644112 6.096379 6.853008 37 H 4.420620 8.617419 11.419642 6.632831 7.269969 38 H 6.775505 10.720850 12.782142 8.052008 8.784308 39 H 7.120269 9.737902 9.944865 5.875571 7.462930 40 H 4.914759 7.351026 8.118763 3.696906 5.610837 41 H 6.586726 4.512665 2.588674 2.254838 3.700621 42 H 8.827163 4.507285 2.583996 5.982533 6.027940 43 H 7.275891 2.555011 4.507107 5.755971 5.383190 44 H 4.111776 2.295066 6.112466 3.357627 2.080643 45 H 3.526815 3.830497 6.738972 2.718773 2.043214 46 H 4.207038 4.674914 5.559634 2.566788 5.119151 47 H 3.479347 4.404848 6.604571 3.910223 5.938444 48 H 4.615469 3.536412 4.889426 3.290644 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436807 6.405688 0.000000 9 N 9.177402 11.272400 7.630926 0.000000 10 C 1.319218 1.359549 5.720181 9.960019 0.000000 11 C 2.202877 1.318052 5.640452 11.334951 2.086254 12 C 2.428616 3.600623 3.343667 10.006053 3.468297 13 C 3.282243 4.354645 2.974706 10.029486 4.250829 14 C 4.603913 5.853075 2.480030 10.054716 5.700595 15 C 5.696970 6.841715 3.169473 10.357615 6.707054 16 C 4.717211 6.410200 1.300509 8.887025 5.976553 17 C 6.056541 8.053293 2.307886 7.753946 7.374222 18 C 5.254224 7.365541 1.381110 6.861773 6.557971 19 C 8.247649 10.397959 6.490366 1.157463 9.113763 20 C 5.635970 7.865951 2.466337 5.387514 6.860030 21 C 6.546161 8.797798 3.730683 4.830940 7.734422 22 C 7.268075 9.521945 4.876204 3.507834 8.350092 23 C 7.186977 9.399048 5.083942 2.596179 8.171408 24 C 6.365324 8.529320 4.251003 3.510837 7.343772 25 C 5.534543 7.720365 2.869712 4.834515 6.643728 26 C 3.992315 4.266893 4.441659 11.393021 4.587092 27 C 4.337160 4.297050 5.230354 11.618132 4.655452 28 C 5.409011 4.840123 6.579272 12.950002 5.483266 29 C 6.104363 5.325968 7.232528 14.005813 6.175503 30 C 5.864744 5.297519 6.688166 13.827650 6.123239 31 C 4.876346 4.788327 5.350246 12.582640 5.378707 32 H 2.098565 2.150842 6.344181 9.674536 1.080385 33 H 3.230979 2.148501 6.123944 12.272568 3.147721 34 H 3.130883 4.877374 2.023055 8.196988 4.237147 35 H 5.105588 6.117025 3.321579 10.946896 6.145491 36 H 6.932622 8.954749 3.349821 7.703173 8.239682 37 H 6.911684 9.119099 4.066202 5.637297 8.128179 38 H 8.099666 10.338025 5.836169 3.483491 9.153891 39 H 6.624385 8.674168 4.894678 3.489133 7.477776 40 H 5.118941 7.192563 2.519459 5.651796 6.197603 41 H 4.123090 4.345928 5.001583 10.847165 4.440241 42 H 7.042409 6.034596 8.308232 15.017946 6.986517 43 H 6.661946 5.989366 7.432217 14.714592 6.902752 44 H 3.259391 3.979994 4.039769 10.911104 4.128402 45 H 2.504561 4.191965 2.723077 9.139566 3.742409 46 H 5.560766 6.838813 2.974302 9.622615 6.552441 47 H 6.609015 7.846258 3.468908 10.533258 7.683287 48 H 6.028163 6.827840 4.174231 11.317493 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331489 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822706 3.914671 2.549686 1.534522 0.000000 16 C 5.430868 2.956596 2.519849 1.506411 2.483349 17 C 7.213143 4.763334 4.814481 3.913881 4.678568 18 C 6.663063 4.352666 4.273818 3.671172 4.347924 19 C 10.374990 8.932727 8.948883 8.928047 9.261683 20 C 7.379212 5.329537 5.293727 4.938771 5.480244 21 C 8.365605 6.359019 6.528084 6.144454 6.770249 22 C 9.247329 7.439734 7.599391 7.344421 7.884483 23 C 9.247049 7.634371 7.638510 7.541371 7.924509 24 C 8.364044 6.803378 6.618798 6.603730 6.863874 25 C 7.384356 5.606185 5.361124 5.240573 5.553015 26 C 3.205692 2.504699 1.524033 2.531524 3.010243 27 C 3.563757 3.561935 2.535709 3.626290 3.682864 28 C 4.199988 4.691982 3.806509 4.772757 4.695396 29 C 4.524824 5.047550 4.346576 5.123208 5.149161 30 C 4.242783 4.364585 3.842772 4.415541 4.690381 31 C 3.589832 3.090094 2.554055 3.111796 3.649894 32 H 3.129051 4.453272 5.177146 6.603830 7.549709 33 H 1.081621 2.862441 3.524224 4.819363 5.837310 34 H 4.268224 2.617538 1.931585 2.542249 3.114036 35 H 4.899233 2.769259 2.166084 1.093398 2.161027 36 H 8.139356 5.721735 5.872915 4.949941 5.678916 37 H 8.602113 6.501573 6.806663 6.302925 7.046980 38 H 10.085899 8.298507 8.558910 8.276394 8.866788 39 H 8.617414 7.270625 6.970659 7.085675 7.207309 40 H 6.830948 5.126490 4.649490 4.615095 4.773676 41 H 3.850606 3.808925 2.735909 3.877730 3.826518 42 H 5.347965 6.092028 5.429414 6.175792 6.119883 43 H 4.909741 5.041607 4.687472 5.084968 5.407193 44 H 2.750827 1.091679 2.187205 2.820510 4.242217 45 H 3.314892 1.091709 2.179466 2.760032 4.183189 46 H 5.977155 4.191802 2.764449 2.162653 1.091702 47 H 6.787793 4.714124 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265627 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456650 2.420234 25 C 4.154308 3.756811 2.486502 3.724373 1.399728 26 C 3.861528 6.237675 5.764881 10.338641 6.787226 27 C 4.890996 7.260247 6.598828 10.626958 7.436415 28 C 6.141500 8.544427 7.948745 11.976798 8.818223 29 C 6.575620 8.973492 8.566964 12.993190 9.585391 30 C 5.852707 8.172989 7.947437 12.766185 9.097026 31 C 4.503405 6.807095 6.584410 11.502300 7.754227 32 H 6.765169 7.987424 7.079929 8.921667 7.171880 33 H 5.695447 7.607682 7.195567 11.282141 8.062631 34 H 2.528598 4.285038 3.268253 7.144366 3.860612 35 H 2.120205 4.255056 4.326944 9.806607 5.702771 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817168 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772195 4.022553 2.682771 4.600787 2.148847 41 H 4.930734 7.192732 6.354898 9.899626 7.007734 42 H 7.641420 10.040518 9.645606 14.019806 10.659511 43 H 6.483967 8.708284 8.626726 13.635168 9.850058 44 H 3.354173 5.081556 4.947947 9.821558 6.066595 45 H 2.562942 3.917239 3.497396 8.054323 4.422358 46 H 2.755919 4.794814 4.180338 8.563346 5.076363 47 H 2.696831 4.495048 4.398518 9.429398 5.584032 48 H 3.437351 5.711748 5.402555 10.237574 6.526039 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043972 9.095297 9.064656 7.974335 6.757390 27 C 8.753693 9.675559 9.449538 8.246396 7.150929 28 C 10.135477 11.061963 10.819592 9.598899 8.523071 29 C 10.860855 11.886311 11.773398 10.611627 9.455954 30 C 10.304104 11.426245 11.474086 10.408324 9.168025 31 C 8.939531 10.082255 10.184385 9.166558 7.897608 32 H 7.961461 8.409793 8.122293 7.342163 6.832959 33 H 9.074346 10.042586 10.102542 9.204821 8.143705 34 H 5.179023 6.061209 5.892624 4.777438 3.602338 35 H 6.795754 8.068044 8.396391 7.547400 6.171040 36 H 2.926240 4.245354 5.259351 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153979 8.794080 7.535898 6.541438 42 H 11.940594 12.956668 12.818189 11.637397 10.501589 43 H 11.006188 12.180321 12.314494 11.298473 10.026337 44 H 7.009802 8.170406 8.493566 7.737305 6.503310 45 H 5.354448 6.448453 6.740249 6.029033 4.845154 46 H 6.433738 7.419236 7.289227 6.132056 4.900416 47 H 6.785136 7.937626 8.078467 7.110170 5.798209 48 H 7.830441 8.931653 8.923173 7.811642 6.529247 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559458 5.489727 6.288520 7.070880 7.125300 33 H 3.023664 3.474702 3.842805 3.850801 3.438823 34 H 3.200932 3.614589 5.000958 5.882758 5.640112 35 H 2.739620 4.020371 4.968550 5.018167 4.061897 36 H 7.288567 8.333960 9.611414 10.006657 9.159551 37 H 8.325747 9.173680 10.536569 11.145123 10.464837 38 H 10.067708 10.692655 12.078852 12.871385 12.364739 39 H 8.215991 8.306821 9.612524 10.720252 10.656617 40 H 5.950241 6.228662 7.581875 8.567257 8.372358 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894572 4.944685 4.015152 45 H 3.456323 4.470862 5.686727 6.108035 5.410788 46 H 3.350497 3.703012 4.814120 5.530151 5.300859 47 H 4.011209 4.738132 5.668119 6.001979 5.446021 48 H 2.670071 3.182467 3.949127 4.294572 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992457 4.162024 0.000000 34 H 4.436631 4.862871 4.853627 0.000000 35 H 2.791649 7.124064 4.752214 3.541860 0.000000 36 H 7.798282 8.806809 8.537968 5.323984 5.198300 37 H 9.082760 8.425510 9.243017 5.706016 6.799965 38 H 11.007768 9.174126 10.884075 7.083645 8.937504 39 H 9.486281 7.381273 9.486244 5.055281 8.092460 40 H 7.157353 6.448650 7.553540 2.814668 5.629190 41 H 3.371398 5.128039 4.042750 3.179068 4.515196 42 H 3.388391 7.834746 4.611936 6.934997 6.025921 43 H 2.133653 7.924418 3.976068 6.558098 4.528859 44 H 2.785121 5.162857 2.717452 3.615219 2.595563 45 H 4.093635 4.587895 3.808336 2.507206 3.089909 46 H 4.294052 7.284425 6.152540 2.665258 3.062199 47 H 4.448210 8.523817 6.767983 3.942101 2.518465 48 H 3.120801 7.771673 5.644161 3.757223 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879642 10.194103 7.491467 5.571792 42 H 11.069008 12.228265 13.945840 11.707564 9.593785 43 H 9.642465 11.080591 13.085181 11.601518 9.275508 44 H 5.970082 7.005058 8.972206 8.267456 6.075590 45 H 4.825265 5.458162 7.269058 6.604303 4.537412 46 H 5.807177 6.869193 8.447710 6.360281 4.012972 47 H 5.387665 6.975024 8.873112 7.526503 5.129256 48 H 6.709970 8.108909 9.924259 8.078645 5.685076 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941252 4.488306 0.000000 45 H 4.550863 7.162896 6.057593 1.779488 0.000000 46 H 3.532089 6.495019 6.137264 4.755937 4.368289 47 H 4.903766 6.924689 6.030564 4.929585 4.843701 48 H 3.521085 5.198989 4.637150 4.447560 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2247560071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000024 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2207. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000004371 -0.000002262 2 9 -0.000001275 -0.000001846 -0.000000506 3 9 0.000001906 0.000004395 0.000001543 4 8 0.000000670 0.000001143 0.000000638 5 7 -0.000002821 0.000001166 0.000001344 6 7 -0.000002801 0.000001903 0.000001756 7 7 -0.000003964 0.000002895 0.000002538 8 7 0.000000529 -0.000001469 -0.000001008 9 7 0.000001215 0.000001550 0.000000329 10 6 -0.000003891 0.000003493 0.000003175 11 6 -0.000004022 0.000002016 0.000002303 12 6 -0.000001886 -0.000000633 0.000000266 13 6 -0.000000239 0.000000149 0.000000086 14 6 0.000001167 -0.000001633 -0.000000910 15 6 0.000002898 -0.000001159 -0.000001369 16 6 0.000000608 -0.000002177 -0.000001140 17 6 0.000000061 -0.000003774 -0.000001736 18 6 0.000000655 -0.000002347 -0.000001384 19 6 0.000001030 0.000001094 0.000000174 20 6 0.000000674 -0.000001437 -0.000000844 21 6 -0.000000067 -0.000002195 -0.000001229 22 6 0.000000153 -0.000001455 -0.000000808 23 6 0.000001002 0.000000096 -0.000000147 24 6 0.000001479 0.000001008 -0.000000028 25 6 0.000001452 0.000000164 -0.000000325 26 6 0.000000350 0.000000516 0.000000143 27 6 0.000001140 0.000002229 0.000000706 28 6 0.000001037 0.000002803 0.000001169 29 6 0.000000799 0.000001803 0.000000565 30 6 -0.000000240 0.000000246 0.000000097 31 6 -0.000000459 -0.000000419 0.000000044 32 1 -0.000004050 0.000004272 0.000003328 33 1 -0.000003496 0.000001423 0.000001699 34 1 0.000000677 0.000000954 0.000000056 35 1 0.000000311 -0.000002511 -0.000001384 36 1 -0.000000275 -0.000004902 -0.000002238 37 1 -0.000000895 -0.000003390 -0.000001397 38 1 -0.000000541 -0.000002034 -0.000000829 39 1 0.000002346 0.000002161 0.000000369 40 1 0.000002048 0.000000764 -0.000000202 41 1 0.000001428 0.000003162 0.000000995 42 1 0.000000672 0.000002311 0.000000953 43 1 -0.000000843 -0.000000586 -0.000000069 44 1 -0.000002717 -0.000001252 0.000000102 45 1 -0.000002182 -0.000000783 0.000000235 46 1 0.000003451 -0.000000176 -0.000001191 47 1 0.000003551 -0.000002326 -0.000002223 48 1 0.000003183 -0.000000844 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000801 RMS 0.000000126 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.18D-11 DEPred=-1.33D-11 R= 8.86D-01 Trust test= 8.86D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.22433854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89485 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00001 0.00001 2.13176 A41 2.16388 -0.00000 0.00000 -0.00001 -0.00001 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 -0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 -0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 -0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00001 0.00001 3.12138 D3 0.00747 -0.00000 0.00000 -0.00001 -0.00001 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 0.00002 0.00002 1.16887 D6 -0.95556 0.00000 0.00000 0.00002 0.00002 -0.95555 D7 -3.05166 0.00000 0.00000 0.00002 0.00002 -3.05164 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00001 0.00001 -0.01012 D11 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D12 -3.07273 0.00000 0.00000 0.00001 0.00001 -3.07272 D13 0.07424 -0.00000 0.00000 0.00000 0.00000 0.07424 D14 -1.58703 0.00000 0.00000 0.00003 0.00003 -1.58701 D15 2.55854 -0.00000 0.00000 0.00003 0.00003 2.55857 D16 0.50385 0.00000 0.00000 0.00003 0.00003 0.50388 D17 1.46809 0.00000 0.00000 0.00002 0.00002 1.46812 D18 -0.66951 0.00000 0.00000 0.00003 0.00003 -0.66949 D19 -2.72421 0.00000 0.00000 0.00003 0.00003 -2.72418 D20 -0.00372 -0.00000 0.00000 -0.00001 -0.00001 -0.00373 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13691 D24 0.00720 -0.00000 0.00000 -0.00001 -0.00001 0.00719 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12773 -0.00000 0.00000 -0.00001 -0.00001 -3.12774 D28 0.01187 -0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13904 -0.00000 0.00000 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-0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-8.724682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964103 7.929967 6.648888 2 9 0 -2.037576 10.789920 2.893211 3 9 0 2.327148 9.578281 -0.075642 4 8 0 1.106927 8.410611 4.411577 5 7 0 1.141242 11.148688 5.065999 6 7 0 2.166187 10.869328 5.895507 7 7 0 2.746603 12.498002 4.439416 8 7 0 -0.478317 7.356330 6.487913 9 7 0 3.707258 4.246991 12.059626 10 6 0 3.101848 11.703124 5.483611 11 6 0 1.507989 12.114936 4.202018 12 6 0 -0.087024 10.386191 5.128825 13 6 0 -0.047947 9.169281 4.169090 14 6 0 -1.327982 8.296888 4.356259 15 6 0 -1.292851 7.067507 3.438576 16 6 0 -1.457404 7.851003 5.789336 17 6 0 -2.195838 7.247694 8.025658 18 6 0 -0.874411 7.014080 7.765974 19 6 0 2.936621 4.718657 11.336183 20 6 0 0.109131 6.433436 8.698340 21 6 0 -0.140592 6.390759 10.075614 22 6 0 0.781084 5.827123 10.943560 23 6 0 1.976450 5.303296 10.438309 24 6 0 2.241943 5.350166 9.065996 25 6 0 1.311237 5.912855 8.205213 26 6 0 0.046136 9.669475 2.732554 27 6 0 1.161519 9.374761 1.949902 28 6 0 1.245202 9.874593 0.659130 29 6 0 0.256640 10.669347 0.100950 30 6 0 -0.860708 10.970346 0.873262 31 6 0 -0.943757 10.468646 2.161013 32 1 0 4.072699 11.744283 5.955825 33 1 0 0.845864 12.498941 3.437797 34 1 0 1.017194 8.018954 5.297472 35 1 0 -2.197831 8.911679 4.109453 36 1 0 -2.752745 7.038274 8.926584 37 1 0 -1.053495 6.817957 10.477061 38 1 0 0.588026 5.797042 12.009904 39 1 0 3.171639 4.944574 8.683162 40 1 0 1.506338 5.947772 7.139659 41 1 0 1.959994 8.766602 2.354915 42 1 0 0.366803 11.039870 -0.911011 43 1 0 -1.666947 11.587360 0.494294 44 1 0 -0.928754 11.038039 4.887268 45 1 0 -0.183410 10.043599 6.160896 46 1 0 -0.398635 6.477194 3.647675 47 1 0 -2.175054 6.444789 3.602908 48 1 0 -1.273703 7.373800 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810707 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670103 4.225453 4.794531 0.000000 5 N 5.451565 3.867119 5.505363 2.815406 0.000000 6 N 5.960478 5.166402 6.111246 3.060942 1.347827 7 N 7.639429 5.310054 5.393186 4.404098 2.188707 8 N 2.556189 5.209867 7.475825 2.817033 4.361970 9 N 9.345986 12.642635 13.326369 9.087910 10.155229 10 C 7.238117 5.827332 6.001701 3.996200 2.079850 11 C 6.595510 4.004957 5.040239 3.731862 1.347072 12 C 4.076912 2.994265 5.793739 2.417205 1.447061 13 C 4.023589 2.865827 4.881199 1.402895 2.477230 14 C 2.840365 2.976448 5.885889 2.438191 3.838432 15 C 3.720622 3.835154 5.635433 2.917121 5.022883 16 C 1.736435 4.166698 7.190569 2.964316 4.260387 17 C 1.717912 6.238143 9.566614 5.032118 5.925660 18 C 2.540382 6.273256 8.849635 4.138596 5.333639 19 C 8.191568 11.527647 12.418420 8.057820 9.158814 20 C 3.985552 7.568806 9.580835 4.825054 6.040923 21 C 4.699343 8.633544 10.922364 6.141451 7.026893 22 C 6.073926 9.868248 11.742415 7.031883 7.936906 23 C 6.757823 10.155981 11.355248 6.836152 7.982975 24 C 6.292908 9.274076 10.072426 5.684910 7.129822 25 C 4.976888 7.950955 9.112628 4.546669 6.107169 26 C 5.236898 2.371301 3.619019 2.351411 2.971917 27 C 6.417839 3.623081 2.345834 2.644317 3.585706 28 C 7.574762 4.074994 1.341006 4.030289 4.588531 29 C 7.794414 3.615894 2.347043 4.940282 5.065965 30 C 6.857553 2.344731 3.605647 4.789939 4.649587 31 C 5.537844 1.354906 4.061304 3.675031 3.639866 32 H 8.034048 6.901151 6.642071 4.721639 3.120892 33 H 6.760361 3.395814 4.802990 4.210801 2.135761 34 H 4.205350 4.773924 5.746115 0.972757 3.140733 35 H 2.828368 2.243372 6.199581 3.356155 4.131416 36 H 2.455135 7.140582 10.644108 6.096365 6.852938 37 H 4.420622 8.617407 11.419618 6.632802 7.269917 38 H 6.775506 10.720855 12.782126 8.051992 8.784303 39 H 7.120265 9.737943 9.944902 5.875618 7.463070 40 H 4.914753 7.351058 8.118799 3.696963 5.610961 41 H 6.586721 4.512665 2.588674 2.254842 3.700630 42 H 8.827147 4.507286 2.583996 5.982536 6.027956 43 H 7.275862 2.555010 4.507107 5.755972 5.383200 44 H 4.111699 2.295063 6.112467 3.357627 2.080642 45 H 3.526731 3.830495 6.738978 2.718775 2.043214 46 H 4.207072 4.674928 5.559651 2.566781 5.119153 47 H 3.479417 4.404854 6.604569 3.910218 5.938444 48 H 4.615511 3.536434 4.889416 3.290626 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260456 0.000000 8 N 4.436834 6.405719 0.000000 9 N 9.177506 11.272517 7.630925 0.000000 10 C 1.319218 1.359549 5.720211 9.960141 0.000000 11 C 2.202878 1.318052 5.640484 11.335050 2.086254 12 C 2.428617 3.600621 3.343694 10.006116 3.468298 13 C 3.282235 4.354649 2.974719 10.029510 4.250827 14 C 4.603905 5.853078 2.480026 10.054709 5.700593 15 C 5.696955 6.841721 3.169439 10.357553 6.707048 16 C 4.717199 6.410192 1.300509 8.887023 5.976544 17 C 6.056488 8.053235 2.307887 7.753945 7.374167 18 C 5.254219 7.365537 1.381110 6.861772 6.557968 19 C 8.247744 10.398063 6.490365 1.157463 9.113873 20 C 5.635999 7.865980 2.466336 5.387514 6.860061 21 C 6.546152 8.797786 3.730681 4.830942 7.734412 22 C 7.268093 9.521963 4.876202 3.507836 8.350112 23 C 7.187055 9.399130 5.083941 2.596179 8.171496 24 C 6.365445 8.529448 4.251002 3.510836 7.343908 25 C 5.534646 7.720471 2.869711 4.834514 6.643841 26 C 3.992309 4.266904 4.441667 11.393042 4.587093 27 C 4.337152 4.297070 5.230361 11.618147 4.655454 28 C 5.409007 4.840149 6.579277 12.950017 5.483273 29 C 6.104364 5.325992 7.232534 14.005833 6.175512 30 C 5.864746 5.297536 6.688172 13.827674 6.123246 31 C 4.876346 4.788337 5.350253 12.582666 5.378710 32 H 2.098565 2.150842 6.344209 9.674674 1.080385 33 H 3.230980 2.148500 6.123978 12.272661 3.147721 34 H 3.130889 4.877396 2.023060 8.197004 4.237162 35 H 5.105589 6.117027 3.321583 10.946901 6.145493 36 H 6.932553 8.954672 3.349821 7.703172 8.239609 37 H 6.911628 9.119036 4.066199 5.637300 8.128116 38 H 8.099662 10.338018 5.836168 3.483495 9.153885 39 H 6.624550 8.674348 4.894677 3.489129 7.477968 40 H 5.119085 7.192711 2.519457 5.651795 6.197760 41 H 4.123077 4.345946 5.001590 10.847177 4.440241 42 H 7.042411 6.034623 8.308236 15.017965 6.986528 43 H 6.661951 5.989381 7.432222 14.714619 6.902760 44 H 3.259397 3.979989 4.039795 10.911172 4.128403 45 H 2.504569 4.191964 2.723110 9.139638 3.742413 46 H 5.560747 6.838824 2.974254 9.622531 6.552434 47 H 6.609004 7.846263 3.468873 10.533185 7.683283 48 H 6.028144 6.827845 4.174201 11.317426 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528161 0.000000 13 C 3.331502 1.550319 0.000000 14 C 4.758573 2.549906 1.560318 0.000000 15 C 5.822722 3.914668 2.549685 1.534521 0.000000 16 C 5.430862 2.956585 2.519846 1.506411 2.483348 17 C 7.213086 4.763287 4.814463 3.913882 4.678587 18 C 6.663059 4.352662 4.273817 3.671169 4.347910 19 C 10.375078 8.932786 8.948906 8.928041 9.261626 20 C 7.379238 5.329558 5.293734 4.938766 5.480211 21 C 8.365594 6.359015 6.528078 6.144448 6.770226 22 C 9.247344 7.439749 7.599392 7.344415 7.884449 23 C 9.247120 7.634420 7.638529 7.541365 7.924458 24 C 8.364155 6.803451 6.618831 6.603723 6.863810 25 C 7.384450 5.606250 5.361155 5.240567 5.552956 26 C 3.205717 2.504701 1.524034 2.531523 3.010247 27 C 3.563794 3.561938 2.535710 3.626290 3.682866 28 C 4.200029 4.691986 3.806510 4.772755 4.695399 29 C 4.524861 5.047555 4.346577 5.123206 5.149167 30 C 4.242809 4.364589 3.842772 4.415540 4.690388 31 C 3.589852 3.090097 2.554055 3.111795 3.649902 32 H 3.129051 4.453273 5.177140 6.603825 7.549696 33 H 1.081621 2.862441 3.524248 4.819380 5.837344 34 H 4.268252 2.617547 1.931586 2.542239 3.114009 35 H 4.899238 2.769262 2.166084 1.093398 2.161027 36 H 8.139281 5.721678 5.872894 4.949943 5.678942 37 H 8.602056 6.501538 6.806641 6.302920 7.046974 38 H 10.085892 8.298508 8.558904 8.276388 8.866761 39 H 8.617569 7.270722 6.970706 7.085668 7.207233 40 H 6.831080 5.126580 4.649538 4.615087 4.773603 41 H 3.850642 3.808927 2.735910 3.877730 3.826518 42 H 5.348003 6.092034 5.429415 6.175790 6.119888 43 H 4.909763 5.041611 4.687472 5.084966 5.407200 44 H 2.750817 1.091680 2.187203 2.820507 4.242217 45 H 3.314886 1.091710 2.179466 2.760029 4.183182 46 H 5.977178 4.191798 2.764451 2.162652 1.091702 47 H 6.787806 4.714122 3.502571 2.171484 1.092275 48 H 5.787811 4.240590 2.809016 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502290 3.722123 1.400382 22 C 5.972683 4.403889 3.774465 2.455440 2.420775 23 C 6.316258 5.197072 4.265626 1.438718 2.791342 24 C 5.538579 4.937288 3.764349 2.456650 2.420233 25 C 4.154306 3.756809 2.486500 3.724373 1.399727 26 C 3.861526 6.237662 5.764880 10.338662 6.787231 27 C 4.890997 7.260240 6.598827 10.626974 7.436419 28 C 6.141499 8.544419 7.948744 11.976812 8.818226 29 C 6.575617 8.973481 8.566963 12.993209 9.585396 30 C 5.852703 8.172973 7.947434 12.766207 9.097032 31 C 4.503400 6.807078 6.584408 11.502324 7.754233 32 H 6.765160 7.987370 7.079926 8.921790 7.171914 33 H 5.695446 7.607629 7.195566 11.282225 8.062657 34 H 2.528591 4.285023 3.268248 7.144382 3.860615 35 H 2.120206 4.255058 4.326947 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738430 2.724065 4.589790 2.159492 38 H 6.862799 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877626 4.636228 2.672974 3.405275 40 H 3.772191 4.022549 2.682769 4.600787 2.148847 41 H 4.930738 7.192729 6.354899 9.899638 7.007738 42 H 7.641417 10.040508 9.645604 14.019824 10.659515 43 H 6.483960 8.708265 8.626722 13.635192 9.850063 44 H 3.354161 5.081507 4.947944 9.821620 6.066617 45 H 2.562927 3.917179 3.497392 8.054390 4.422384 46 H 2.755913 4.794825 4.180311 8.563267 5.076313 47 H 2.696836 4.495087 4.398509 9.429331 5.584000 48 H 3.437352 5.711767 5.402541 10.237514 6.526006 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789020 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043965 9.095297 9.064672 7.974364 6.757416 27 C 8.753683 9.675554 9.449550 8.246422 7.150953 28 C 10.135467 11.061958 10.819604 9.598923 8.523092 29 C 10.860849 11.886310 11.773412 10.611652 9.455976 30 C 10.304100 11.426247 11.474104 10.408351 9.168047 31 C 8.939527 10.082259 10.184404 9.166587 7.897632 32 H 7.961451 8.409816 8.122391 7.342313 6.833080 33 H 9.074337 10.042601 10.102609 9.204925 8.143793 34 H 5.179009 6.061203 5.892637 4.777469 3.602370 35 H 6.795760 8.068051 8.396396 7.547403 6.171042 36 H 2.926241 4.245354 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154395 3.406131 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346633 9.153971 8.794090 7.535923 6.541464 42 H 11.940587 12.956667 12.818202 11.637421 10.501609 43 H 11.006185 12.180326 12.314513 11.298499 10.026358 44 H 7.009804 8.170427 8.493618 7.737376 6.503371 45 H 5.354446 6.448473 6.740307 6.029117 4.845230 46 H 6.433698 7.419182 7.289155 6.131970 4.900337 47 H 6.785122 7.937596 8.078409 7.110091 5.798137 48 H 7.830417 8.931618 8.923119 7.811576 6.529189 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720311 2.392717 1.384523 32 H 5.559453 5.489720 6.288518 7.070882 7.125303 33 H 3.023709 3.474762 3.842872 3.850864 3.438871 34 H 3.200934 3.614591 5.000960 5.882760 5.640113 35 H 2.739615 4.020366 4.968542 5.018159 4.061889 36 H 7.288550 8.333951 9.611404 10.006644 9.159531 37 H 8.325727 9.173657 10.536546 11.145104 10.464820 38 H 10.067701 10.692643 12.078840 12.871378 12.364737 39 H 8.216033 8.306861 9.612562 10.720290 10.656656 40 H 5.950280 6.228703 7.581911 8.567289 8.372389 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970372 4.894572 4.944687 4.015153 45 H 3.456325 4.470867 5.686732 6.108040 5.410791 46 H 3.350511 3.703027 4.814138 5.530171 5.300877 47 H 4.011209 4.738131 5.668116 6.001978 5.446021 48 H 2.670071 3.182458 3.949121 4.294576 3.925163 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992494 4.162024 0.000000 34 H 4.436632 4.862882 4.853662 0.000000 35 H 2.791642 7.124064 4.752226 3.541855 0.000000 36 H 7.798259 8.806737 8.537896 5.323968 5.198301 37 H 9.082744 8.425445 9.242964 5.705987 6.799972 38 H 11.007766 9.174121 10.884069 7.083631 8.937511 39 H 9.486322 7.381485 9.486388 5.055328 8.092463 40 H 7.157387 6.448815 7.553663 2.814731 5.629189 41 H 3.371398 5.128028 4.042806 3.179071 4.515192 42 H 3.388392 7.834750 4.611998 6.934999 6.025911 43 H 2.133653 7.924424 3.976104 6.558098 4.528850 44 H 2.785121 5.162861 2.717437 3.615226 2.595566 45 H 4.093636 4.587902 3.808330 2.507218 3.089912 46 H 4.294067 7.284410 6.152583 2.665226 3.062199 47 H 4.448211 8.523807 6.768011 3.942079 2.518462 48 H 3.120813 7.771654 5.644203 3.757191 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957761 4.297554 0.000000 40 H 4.745744 4.295139 4.958357 2.482345 0.000000 41 H 8.269454 8.879617 10.194087 7.491509 5.571838 42 H 11.068995 12.228246 13.945833 11.707601 9.593816 43 H 9.642441 11.080576 13.085181 11.601555 9.275536 44 H 5.970021 7.005030 8.972215 8.267549 6.075670 45 H 4.825194 5.458123 7.269062 6.604411 4.537514 46 H 5.807197 6.869169 8.447662 6.360182 4.012875 47 H 5.387716 6.975036 8.873093 7.526404 5.129160 48 H 6.709998 8.108902 9.924230 8.078564 5.685003 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488307 0.000000 45 H 4.550867 7.162902 6.057595 1.779488 0.000000 46 H 3.532103 6.495039 6.137281 4.755936 4.368278 47 H 4.903766 6.924687 6.030563 4.929583 4.843695 48 H 3.521071 5.198993 4.637165 4.447565 4.747050 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723250 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239220596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000051 0.000026 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2269 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3084 757. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000261 -0.000004048 -0.000002014 2 9 -0.000001193 -0.000001978 -0.000000649 3 9 0.000001953 0.000004341 0.000001592 4 8 0.000000780 0.000001668 0.000000054 5 7 -0.000002777 0.000000991 0.000001500 6 7 -0.000003544 0.000002258 0.000002105 7 7 -0.000004598 0.000004400 0.000003380 8 7 0.000000935 -0.000001184 -0.000000795 9 7 0.000001407 0.000001539 0.000000703 10 6 -0.000003640 0.000002415 0.000002048 11 6 -0.000002596 0.000001390 0.000001174 12 6 -0.000002441 0.000000026 0.000000857 13 6 0.000000603 -0.000000247 -0.000000120 14 6 0.000000110 -0.000001656 -0.000001166 15 6 0.000002994 -0.000001305 -0.000001690 16 6 0.000000766 -0.000002370 -0.000001517 17 6 0.000000054 -0.000004188 -0.000002222 18 6 0.000000431 -0.000002145 -0.000001005 19 6 0.000000959 0.000001111 -0.000000305 20 6 0.000000545 -0.000001431 -0.000000989 21 6 -0.000000236 -0.000002174 -0.000000775 22 6 -0.000000121 -0.000001439 -0.000000469 23 6 0.000000938 0.000000146 -0.000000184 24 6 0.000002015 0.000000789 -0.000000052 25 6 0.000001519 0.000000185 -0.000000433 26 6 0.000000317 0.000000725 0.000000611 27 6 0.000000762 0.000002426 0.000000842 28 6 0.000001534 0.000002729 0.000000860 29 6 0.000000197 0.000001781 0.000001003 30 6 -0.000000315 0.000000289 0.000000035 31 6 -0.000000230 -0.000000237 0.000000090 32 1 -0.000004186 0.000004286 0.000003324 33 1 -0.000003635 0.000001118 0.000001836 34 1 0.000000769 0.000000775 0.000000386 35 1 0.000000348 -0.000002600 -0.000001216 36 1 -0.000000244 -0.000004918 -0.000002387 37 1 -0.000000823 -0.000003509 -0.000001429 38 1 -0.000000583 -0.000002043 -0.000000869 39 1 0.000002376 0.000002245 0.000000323 40 1 0.000002129 0.000000790 -0.000000237 41 1 0.000001596 0.000002912 0.000001074 42 1 0.000000722 0.000002359 0.000000855 43 1 -0.000000687 -0.000000584 -0.000000066 44 1 -0.000002468 -0.000001384 0.000000349 45 1 -0.000002261 -0.000000962 0.000000137 46 1 0.000003457 -0.000000280 -0.000001129 47 1 0.000003568 -0.000002262 -0.000002184 48 1 0.000003055 -0.000000754 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000962 RMS 0.000000153 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 4.87D-11 DEPred=-8.72D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.37468574D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584594D-03 Quartic linear search produced a step of -0.72298. Iteration 1 RMS(Cart)= 0.00004256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58291 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 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1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90733 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 -0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.190690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964131 7.929890 6.648867 2 9 0 -2.037569 10.789939 2.893225 3 9 0 2.327139 9.578274 -0.075641 4 8 0 1.106913 8.410588 4.411569 5 7 0 1.141268 11.148661 5.065998 6 7 0 2.166206 10.869299 5.895512 7 7 0 2.746643 12.497958 4.439411 8 7 0 -0.478322 7.356345 6.487916 9 7 0 3.707286 4.247076 12.059646 10 6 0 3.101877 11.703082 5.483611 11 6 0 1.508028 12.114898 4.202008 12 6 0 -0.087008 10.386181 5.128832 13 6 0 -0.047952 9.169273 4.169091 14 6 0 -1.328000 8.296898 4.356262 15 6 0 -1.292901 7.067530 3.438558 16 6 0 -1.457417 7.850994 5.789333 17 6 0 -2.195861 7.247621 8.025635 18 6 0 -0.874422 7.014060 7.765966 19 6 0 2.936643 4.718724 11.336196 20 6 0 0.109129 6.433438 8.698337 21 6 0 -0.140613 6.390732 10.075608 22 6 0 0.781072 5.827116 10.943558 23 6 0 1.976464 5.303339 10.438316 24 6 0 2.241974 5.350239 9.066008 25 6 0 1.311260 5.912906 8.205220 26 6 0 0.046132 9.669474 2.732559 27 6 0 1.161511 9.374753 1.949903 28 6 0 1.245198 9.874593 0.659134 29 6 0 0.256643 10.669360 0.100961 30 6 0 -0.860701 10.970367 0.873276 31 6 0 -0.943753 10.468659 2.161024 32 1 0 4.072727 11.744236 5.955829 33 1 0 0.845908 12.498900 3.437781 34 1 0 1.017187 8.018942 5.297469 35 1 0 -2.197842 8.911707 4.109474 36 1 0 -2.752773 7.038167 8.926551 37 1 0 -1.053536 6.817891 10.477049 38 1 0 0.588000 5.797013 12.009900 39 1 0 3.171690 4.944685 8.683181 40 1 0 1.506375 5.947845 7.139670 41 1 0 1.959979 8.766583 2.354911 42 1 0 0.366809 11.039889 -0.910998 43 1 0 -1.666933 11.587392 0.494313 44 1 0 -0.928733 11.038040 4.887285 45 1 0 -0.183389 10.043585 6.160902 46 1 0 -0.398686 6.477206 3.647627 47 1 0 -2.175106 6.444818 3.602901 48 1 0 -1.273776 7.373841 2.390217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810743 0.000000 3 F 8.713995 5.415992 0.000000 4 O 4.670115 4.225452 4.794528 0.000000 5 N 5.451629 3.867121 5.505348 2.815405 0.000000 6 N 5.960540 5.166406 6.111244 3.060956 1.347826 7 N 7.639494 5.310056 5.393165 4.404098 2.188708 8 N 2.556190 5.209859 7.475819 2.817023 4.361947 9 N 9.345986 12.642614 13.326352 9.087895 10.155168 10 C 7.238180 5.827335 6.001692 3.996207 2.079849 11 C 6.595575 4.004958 5.040206 3.731852 1.347073 12 C 4.076973 2.994269 5.793734 2.417205 1.447061 13 C 4.023613 2.865828 4.881198 1.402895 2.477228 14 C 2.840363 2.976444 5.885892 2.438193 3.838432 15 C 3.720586 3.835133 5.635434 2.917132 5.022884 16 C 1.736436 4.166704 7.190569 2.964316 4.260397 17 C 1.717912 6.238166 9.566616 5.032125 5.925706 18 C 2.540383 6.273260 8.849632 4.138594 5.333644 19 C 8.191568 11.527628 12.418403 8.057806 9.158758 20 C 3.985552 7.568801 9.580827 4.825047 6.040905 21 C 4.699343 8.633545 10.922366 6.141456 7.026898 22 C 6.073927 9.868243 11.742413 7.031883 7.936895 23 C 6.757824 10.155966 11.355234 6.836139 7.982928 24 C 6.292910 9.274054 10.072402 5.684884 7.129750 25 C 4.976890 7.950937 9.112606 4.546643 6.107106 26 C 5.236918 2.371300 3.619019 2.351409 2.971911 27 C 6.417851 3.623081 2.345834 2.644314 3.585695 28 C 7.574775 4.074994 1.341005 4.030285 4.588518 29 C 7.794431 3.615893 2.347043 4.940279 5.065954 30 C 6.857577 2.344731 3.605647 4.789937 4.649579 31 C 5.537870 1.354906 4.061304 3.675030 3.639861 32 H 8.034109 6.901155 6.642070 4.721653 3.120891 33 H 6.760423 3.395810 4.802940 4.210782 2.135760 34 H 4.205366 4.773924 5.746112 0.972757 3.140719 35 H 2.828370 2.243369 6.199593 3.356156 4.131410 36 H 2.455135 7.140611 10.644111 6.096374 6.852998 37 H 4.420621 8.617417 11.419629 6.632817 7.269952 38 H 6.775506 10.720853 12.782129 8.051998 8.784305 39 H 7.120266 9.737914 9.944867 5.875581 7.462972 40 H 4.914756 7.351035 8.118767 3.696918 5.610874 41 H 6.586727 4.512665 2.588674 2.254838 3.700618 42 H 8.827164 4.507285 2.583996 5.982533 6.027943 43 H 7.275890 2.555011 4.507107 5.755971 5.383194 44 H 4.111765 2.295070 6.112467 3.357627 2.080643 45 H 3.526804 3.830501 6.738971 2.718772 2.043214 46 H 4.207047 4.674904 5.559628 2.566787 5.119152 47 H 3.479354 4.404843 6.604577 3.910223 5.938445 48 H 4.615473 3.536400 4.889435 3.290651 5.219340 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436814 6.405697 0.000000 9 N 9.177435 11.272438 7.630926 0.000000 10 C 1.319218 1.359549 5.720190 9.960059 0.000000 11 C 2.202878 1.318052 5.640460 11.334982 2.086254 12 C 2.428616 3.600622 3.343672 10.006071 3.468298 13 C 3.282242 4.354649 2.974706 10.029491 4.250832 14 C 4.603913 5.853078 2.480029 10.054715 5.700598 15 C 5.696972 6.841722 3.169470 10.357605 6.707060 16 C 4.717212 6.410201 1.300509 8.887024 5.976555 17 C 6.056534 8.053284 2.307886 7.753944 7.374215 18 C 5.254226 7.365542 1.381110 6.861773 6.557974 19 C 8.247678 10.397992 6.490366 1.157463 9.113798 20 C 5.635979 7.865960 2.466337 5.387514 6.860040 21 C 6.546158 8.797793 3.730682 4.830941 7.734419 22 C 7.268079 9.521950 4.876203 3.507835 8.350097 23 C 7.187001 9.399073 5.083942 2.596179 8.171435 24 C 6.365361 8.529360 4.251004 3.510836 7.343815 25 C 5.534575 7.720398 2.869713 4.834514 6.643764 26 C 3.992313 4.266898 4.441658 11.393024 4.587094 27 C 4.337154 4.297057 5.230353 11.618130 4.655451 28 C 5.409006 4.840131 6.579270 12.949999 5.483266 29 C 6.104361 5.325976 7.232527 14.005814 6.175505 30 C 5.864745 5.297526 6.688165 13.827654 6.123242 31 C 4.876347 4.788332 5.350245 12.582646 5.378709 32 H 2.098565 2.150842 6.344191 9.674582 1.080385 33 H 3.230979 2.148501 6.123951 12.272597 3.147721 34 H 3.130884 4.877383 2.023054 8.196989 4.237153 35 H 5.105586 6.117023 3.321579 10.946896 6.145489 36 H 6.932613 8.954736 3.349821 7.703170 8.239671 37 H 6.911666 9.119078 4.066200 5.637298 8.128159 38 H 8.099664 10.338022 5.836168 3.483493 9.153888 39 H 6.624436 8.674225 4.894679 3.489131 7.477837 40 H 5.118986 7.192610 2.519460 5.651795 6.197653 41 H 4.123081 4.345933 5.001581 10.847160 4.440239 42 H 7.042408 6.034604 8.308230 15.017946 6.986519 43 H 6.661949 5.989372 7.432216 14.714598 6.902755 44 H 3.259393 3.979992 4.039773 10.911123 4.128402 45 H 2.504562 4.191964 2.723083 9.139587 3.742409 46 H 5.560767 6.838820 2.974301 9.622605 6.552446 47 H 6.609016 7.846264 3.468900 10.533239 7.683291 48 H 6.028167 6.827850 4.174229 11.317485 6.888959 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430870 2.956595 2.519848 1.506411 2.483349 17 C 7.213134 4.763327 4.814477 3.913882 4.678573 18 C 6.663063 4.352666 4.273817 3.671171 4.347924 19 C 10.375017 8.932744 8.948888 8.928046 9.261675 20 C 7.379220 5.329542 5.293726 4.938770 5.480241 21 C 8.365600 6.359016 6.528079 6.144452 6.770248 22 C 9.247333 7.439736 7.599388 7.344419 7.884479 23 C 9.247070 7.634384 7.638513 7.541370 7.924502 24 C 8.364077 6.803398 6.618805 6.603729 6.863864 25 C 7.384384 5.606202 5.361131 5.240572 5.553006 26 C 3.205701 2.504699 1.524033 2.531524 3.010242 27 C 3.563768 3.561934 2.535709 3.626292 3.682867 28 C 4.200000 4.691982 3.806509 4.772758 4.695396 29 C 4.524835 5.047551 4.346576 5.123207 5.149157 30 C 4.242792 4.364588 3.842772 4.415540 4.690374 31 C 3.589840 3.090097 2.554055 3.111793 3.649887 32 H 3.129051 4.453273 5.177148 6.603832 7.549714 33 H 1.081621 2.862441 3.524232 4.819367 5.837318 34 H 4.268233 2.617538 1.931585 2.542250 3.114039 35 H 4.899231 2.769256 2.166084 1.093398 2.161026 36 H 8.139344 5.721727 5.872911 4.949942 5.678922 37 H 8.602095 6.501561 6.806653 6.302922 7.046983 38 H 10.085896 8.298505 8.558905 8.276392 8.866786 39 H 8.617461 7.270653 6.970671 7.085674 7.207296 40 H 6.830988 5.126516 4.649502 4.615094 4.773664 41 H 3.850615 3.808923 2.735909 3.877733 3.826525 42 H 5.347977 6.092030 5.429414 6.175792 6.119878 43 H 4.909750 5.041611 4.687472 5.084965 5.407183 44 H 2.750824 1.091680 2.187204 2.820506 4.242213 45 H 3.314890 1.091709 2.179466 2.760031 4.183189 46 H 5.977161 4.191800 2.764446 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787801 4.240592 2.809024 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724372 1.399728 26 C 3.861528 6.237673 5.764879 10.338644 6.787224 27 C 4.890997 7.260245 6.598825 10.626956 7.436411 28 C 6.141500 8.544426 7.948742 11.976795 8.818219 29 C 6.575619 8.973491 8.566962 12.993190 9.585389 30 C 5.852707 8.172988 7.947436 12.766188 9.097026 31 C 4.503404 6.807094 6.584409 11.502305 7.754227 32 H 6.765172 7.987418 7.079932 8.921707 7.171892 33 H 5.695448 7.607673 7.195567 11.282166 8.062637 34 H 2.528597 4.285032 3.268248 7.144366 3.860608 35 H 2.120204 4.255056 4.326944 9.806608 5.702771 36 H 3.490096 1.079662 2.208108 6.599671 2.933984 37 H 4.817167 2.738431 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877626 4.636229 2.672974 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354894 9.899621 7.007729 42 H 7.641420 10.040518 9.645604 14.019805 10.659508 43 H 6.483965 8.708283 8.626725 13.635173 9.850059 44 H 3.354170 5.081548 4.947946 9.821575 6.066600 45 H 2.562941 3.917230 3.497396 8.054342 4.422364 46 H 2.755922 4.794824 4.180341 8.563338 5.076363 47 H 2.696830 4.495053 4.398514 9.429381 5.584024 48 H 3.437352 5.711752 5.402556 10.237568 6.526037 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043966 9.095293 9.064657 7.974340 6.757394 27 C 8.753685 9.675552 9.449535 8.246398 7.150930 28 C 10.135469 11.061955 10.819589 9.598900 8.523071 29 C 10.860850 11.886306 11.773397 10.611629 9.455955 30 C 10.304101 11.426243 11.474088 10.408328 9.168028 31 C 8.939529 10.082255 10.184388 9.166564 7.897612 32 H 7.961458 8.409800 8.122325 7.342212 6.832998 33 H 9.074342 10.042589 10.102561 9.204852 8.143730 34 H 5.179013 6.061202 5.892624 4.777443 3.602344 35 H 6.795753 8.068044 8.396391 7.547400 6.171040 36 H 2.926241 4.245353 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346635 9.153968 8.794075 7.535897 6.541438 42 H 11.940589 12.956663 12.818187 11.637398 10.501589 43 H 11.006187 12.180322 12.314498 11.298478 10.026341 44 H 7.009800 8.170410 8.493580 7.737324 6.503326 45 H 5.354446 6.448457 6.740265 6.029057 4.845175 46 H 6.433741 7.419235 7.289222 6.132046 4.900408 47 H 6.785132 7.937618 8.078453 7.110150 5.798191 48 H 7.830440 8.931652 8.923168 7.811635 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392717 1.384523 32 H 5.559458 5.489724 6.288518 7.070879 7.125302 33 H 3.023679 3.474720 3.842825 3.850821 3.438839 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739621 4.020374 4.968553 5.018169 4.061897 36 H 7.288565 8.333958 9.611413 10.006657 9.159550 37 H 8.325738 9.173668 10.536558 11.145115 10.464831 38 H 10.067702 10.692646 12.078843 12.871379 12.364737 39 H 8.216000 8.306826 9.612528 10.720257 10.656624 40 H 5.950248 6.228668 7.581880 8.567261 8.372363 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732431 3.970372 4.894573 4.944688 4.015156 45 H 3.456324 4.470861 5.686727 6.108036 5.410791 46 H 3.350490 3.703007 4.814112 5.530140 5.300847 47 H 4.011209 4.738136 5.668122 6.001979 5.446018 48 H 2.670072 3.182475 3.949131 4.294569 3.925143 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862877 4.853638 0.000000 35 H 2.791647 7.124063 4.752213 3.541860 0.000000 36 H 7.798280 8.806799 8.537956 5.323978 5.198300 37 H 9.082755 8.425490 9.242999 5.706002 6.799964 38 H 11.007766 9.174124 10.884072 7.083635 8.937503 39 H 9.486290 7.381342 9.486288 5.055293 8.092462 40 H 7.157360 6.448704 7.553576 2.814685 5.629191 41 H 3.371398 5.128034 4.042766 3.179068 4.515200 42 H 3.388392 7.834746 4.611955 6.934997 6.025922 43 H 2.133653 7.924421 3.976081 6.558098 4.528857 44 H 2.785125 5.162857 2.717448 3.615218 2.595557 45 H 4.093637 4.587896 3.808334 2.507205 3.089906 46 H 4.294040 7.284430 6.152548 2.665262 3.062199 47 H 4.448206 8.523820 6.767991 3.942101 2.518467 48 H 3.120793 7.771681 5.644172 3.757230 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288176 4.957762 4.297554 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879628 10.194090 7.491471 5.571799 42 H 11.069008 12.228257 13.945834 11.707568 9.593788 43 H 9.642465 11.080587 13.085181 11.601525 9.275513 44 H 5.970073 7.005047 8.972206 8.267482 6.075612 45 H 4.825255 5.458148 7.269057 6.604334 4.537441 46 H 5.807188 6.869199 8.447711 6.360268 4.012959 47 H 5.387671 6.975027 8.873107 7.526478 5.129231 48 H 6.709975 8.108910 9.924258 8.078636 5.685068 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941256 4.488311 0.000000 45 H 4.550859 7.162898 6.057596 1.779488 0.000000 46 H 3.532090 6.495007 6.137250 4.755933 4.368290 47 H 4.903774 6.924688 6.030558 4.929582 4.843700 48 H 3.521100 5.198986 4.637137 4.447556 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723254 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243279301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000007 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000051 -0.000021 0.000018 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3124 1514. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000004166 -0.000002009 2 9 -0.000001077 -0.000001901 -0.000000578 3 9 0.000002111 0.000004310 0.000001461 4 8 0.000000893 0.000001448 0.000000232 5 7 -0.000003076 0.000001247 0.000001165 6 7 -0.000002960 0.000001916 0.000002057 7 7 -0.000004128 0.000003144 0.000002811 8 7 0.000000957 -0.000001558 -0.000000729 9 7 0.000001333 0.000001663 0.000000524 10 6 -0.000003680 0.000003414 0.000002649 11 6 -0.000003537 0.000001841 0.000001995 12 6 -0.000002121 -0.000000504 0.000000434 13 6 -0.000000094 0.000000020 -0.000000002 14 6 0.000000892 -0.000001481 -0.000001097 15 6 0.000002962 -0.000001188 -0.000001510 16 6 0.000000545 -0.000002141 -0.000001377 17 6 0.000000101 -0.000004006 -0.000002014 18 6 0.000000320 -0.000002255 -0.000001131 19 6 0.000001130 0.000000872 0.000000053 20 6 0.000000552 -0.000001432 -0.000000892 21 6 -0.000000205 -0.000002162 -0.000001069 22 6 0.000000025 -0.000001470 -0.000000624 23 6 0.000000864 0.000000231 -0.000000181 24 6 0.000001820 0.000000910 -0.000000060 25 6 0.000001415 0.000000158 -0.000000393 26 6 0.000000069 0.000000719 0.000000245 27 6 0.000000989 0.000002257 0.000000811 28 6 0.000001054 0.000002869 0.000001002 29 6 0.000000484 0.000001848 0.000000799 30 6 -0.000000272 0.000000205 0.000000256 31 6 -0.000000407 -0.000000274 -0.000000089 32 1 -0.000004127 0.000004230 0.000003348 33 1 -0.000003525 0.000001299 0.000001826 34 1 0.000000578 0.000000730 0.000000352 35 1 0.000000299 -0.000002602 -0.000001364 36 1 -0.000000222 -0.000004881 -0.000002382 37 1 -0.000000852 -0.000003455 -0.000001443 38 1 -0.000000547 -0.000002037 -0.000000849 39 1 0.000002383 0.000002217 0.000000357 40 1 0.000002102 0.000000789 -0.000000283 41 1 0.000001557 0.000002994 0.000001021 42 1 0.000000711 0.000002347 0.000000910 43 1 -0.000000706 -0.000000607 -0.000000048 44 1 -0.000002584 -0.000001305 0.000000141 45 1 -0.000002259 -0.000000862 0.000000282 46 1 0.000003529 -0.000000284 -0.000001104 47 1 0.000003520 -0.000002316 -0.000002219 48 1 0.000003144 -0.000000791 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000057 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -4.37D-11 DEPred=-3.19D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.86334315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584584D-03 Quartic linear search produced a step of -0.18758. Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 -0.00000 0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 -0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 -0.00000 2.60992 R15 2.18729 0.00000 -0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 -0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 -0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 -0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 -0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 -0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 -0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93630 0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 -0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 -0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 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D28 0.01187 0.00000 -0.00000 0.00000 0.00000 0.01187 D29 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D30 0.92123 0.00000 -0.00000 0.00000 0.00000 0.92123 D31 3.05094 -0.00000 -0.00000 0.00000 0.00000 3.05094 D32 -1.11660 0.00000 -0.00000 0.00000 0.00000 -1.11660 D33 3.04599 -0.00000 -0.00000 0.00000 0.00000 3.04599 D34 -1.10749 -0.00000 -0.00000 0.00000 -0.00000 -1.10749 D35 1.00815 -0.00000 -0.00000 0.00000 -0.00000 1.00815 D36 -1.13201 0.00000 -0.00000 0.00000 0.00000 -1.13201 D37 0.99770 -0.00000 -0.00000 0.00000 0.00000 0.99770 D38 3.11334 0.00000 -0.00000 0.00000 0.00000 3.11334 D39 -0.99681 0.00000 0.00000 0.00000 0.00001 -0.99680 D40 1.12614 0.00000 0.00000 0.00000 0.00000 1.12615 D41 -3.09267 0.00000 0.00000 0.00000 0.00001 -3.09267 D42 -3.11766 0.00000 0.00000 0.00000 0.00001 -3.11765 D43 -0.99470 0.00000 0.00000 0.00000 0.00001 -0.99470 D44 1.06967 -0.00000 0.00000 0.00000 0.00001 1.06967 D45 1.06249 0.00000 0.00000 0.00000 0.00001 1.06249 D46 -3.09775 0.00000 0.00000 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-0.00000 0.00000 0.00000 -3.10694 D102 0.02440 0.00000 -0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.284872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929909 6.648870 2 9 0 -2.037569 10.789939 2.893229 3 9 0 2.327138 9.578283 -0.075643 4 8 0 1.106916 8.410589 4.411568 5 7 0 1.141264 11.148661 5.065997 6 7 0 2.166203 10.869302 5.895511 7 7 0 2.746637 12.497958 4.439406 8 7 0 -0.478323 7.356336 6.487914 9 7 0 3.707284 4.247079 12.059649 10 6 0 3.101873 11.703084 5.483608 11 6 0 1.508023 12.114896 4.202005 12 6 0 -0.087011 10.386178 5.128832 13 6 0 -0.047951 9.169272 4.169090 14 6 0 -1.327996 8.296893 4.356259 15 6 0 -1.292889 7.067522 3.438560 16 6 0 -1.457415 7.850992 5.789331 17 6 0 -2.195858 7.247635 8.025638 18 6 0 -0.874422 7.014060 7.765966 19 6 0 2.936641 4.718722 11.336197 20 6 0 0.109126 6.433434 8.698337 21 6 0 -0.140611 6.390737 10.075609 22 6 0 0.781073 5.827121 10.943559 23 6 0 1.976461 5.303336 10.438317 24 6 0 2.241967 5.350226 9.066008 25 6 0 1.311254 5.912893 8.205219 26 6 0 0.046132 9.669475 2.732559 27 6 0 1.161510 9.374756 1.949901 28 6 0 1.245197 9.874599 0.659134 29 6 0 0.256641 10.669369 0.100963 30 6 0 -0.860702 10.970373 0.873280 31 6 0 -0.943754 10.468662 2.161026 32 1 0 4.072723 11.744241 5.955825 33 1 0 0.845901 12.498896 3.437778 34 1 0 1.017188 8.018937 5.297465 35 1 0 -2.197839 8.911697 4.109467 36 1 0 -2.752769 7.038191 8.926556 37 1 0 -1.053531 6.817903 10.477050 38 1 0 0.588005 5.797025 12.009902 39 1 0 3.171681 4.944666 8.683180 40 1 0 1.506366 5.947826 7.139668 41 1 0 1.959979 8.766584 2.354907 42 1 0 0.366807 11.039901 -0.910995 43 1 0 -1.666934 11.587399 0.494319 44 1 0 -0.928736 11.038035 4.887286 45 1 0 -0.183390 10.043581 6.160902 46 1 0 -0.398674 6.477199 3.647637 47 1 0 -2.175094 6.444809 3.602898 48 1 0 -1.273757 7.373829 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810730 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451612 3.867115 5.505347 2.815403 0.000000 6 N 5.960524 5.166400 6.111244 3.060955 1.347826 7 N 7.639477 5.310048 5.393158 4.404094 2.188708 8 N 2.556190 5.209860 7.475823 2.817028 4.361953 9 N 9.345987 12.642611 13.326359 9.087898 10.155169 10 C 7.238164 5.827328 6.001688 3.996204 2.079849 11 C 6.595557 4.004949 5.040201 3.731848 1.347073 12 C 4.076955 2.994265 5.793735 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976446 5.885891 2.438193 3.838431 15 C 3.720596 3.835143 5.635435 2.917128 5.022883 16 C 1.736436 4.166701 7.190570 2.964317 4.260395 17 C 1.717912 6.238157 9.566617 5.032125 5.925695 18 C 2.540383 6.273257 8.849636 4.138597 5.333643 19 C 8.191569 11.527626 12.418410 8.057808 9.158761 20 C 3.985552 7.568799 9.580833 4.825051 6.040908 21 C 4.699343 8.633540 10.922369 6.141457 7.026895 22 C 6.073927 9.868239 11.742417 7.031884 7.936893 23 C 6.757824 10.155964 11.355241 6.836142 7.982932 24 C 6.292910 9.274056 10.072412 5.684890 7.129761 25 C 4.976891 7.950939 9.112616 4.546651 6.107117 26 C 5.236911 2.371300 3.619019 2.351410 2.971909 27 C 6.417847 3.623081 2.345834 2.644315 3.585694 28 C 7.574771 4.074994 1.341006 4.030286 4.588516 29 C 7.794425 3.615893 2.347044 4.940280 5.065949 30 C 6.857569 2.344731 3.605647 4.789937 4.649573 31 C 5.537861 1.354906 4.061305 3.675030 3.639856 32 H 8.034094 6.901148 6.642066 4.721650 3.120891 33 H 6.760403 3.395801 4.802933 4.210778 2.135760 34 H 4.205363 4.773923 5.746113 0.972757 3.140723 35 H 2.828369 2.243371 6.199589 3.356156 4.131412 36 H 2.455134 7.140600 10.644111 6.096373 6.852983 37 H 4.420621 8.617409 11.419629 6.632817 7.269944 38 H 6.775506 10.720847 12.782131 8.051998 8.784299 39 H 7.120268 9.737917 9.944880 5.875589 7.462986 40 H 4.914756 7.351039 8.118780 3.696930 5.610891 41 H 6.586725 4.512665 2.588674 2.254839 3.700621 42 H 8.827158 4.507285 2.583996 5.982534 6.027939 43 H 7.275881 2.555011 4.507107 5.755971 5.383187 44 H 4.111743 2.295065 6.112467 3.357627 2.080643 45 H 3.526785 3.830498 6.738972 2.718772 2.043214 46 H 4.207054 4.674915 5.559638 2.566786 5.119151 47 H 3.479373 4.404850 6.604576 3.910221 5.938444 48 H 4.615483 3.536416 4.889430 3.290643 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405703 0.000000 9 N 9.177438 11.272442 7.630925 0.000000 10 C 1.319218 1.359549 5.720197 9.960063 0.000000 11 C 2.202878 1.318052 5.640465 11.334984 2.086254 12 C 2.428616 3.600623 3.343676 10.006070 3.468298 13 C 3.282241 4.354646 2.974710 10.029491 4.250830 14 C 4.603913 5.853076 2.480029 10.054714 5.700596 15 C 5.696969 6.841717 3.169462 10.357597 6.707055 16 C 4.717210 6.410198 1.300509 8.887024 5.976553 17 C 6.056525 8.053273 2.307886 7.753946 7.374205 18 C 5.254226 7.365542 1.381110 6.861773 6.557975 19 C 8.247683 10.397997 6.490365 1.157463 9.113804 20 C 5.635985 7.865965 2.466337 5.387514 6.860046 21 C 6.546156 8.797792 3.730682 4.830940 7.734418 22 C 7.268079 9.521949 4.876203 3.507834 8.350098 23 C 7.187007 9.399079 5.083941 2.596179 8.171443 24 C 6.365374 8.529373 4.251003 3.510837 7.343830 25 C 5.534589 7.720412 2.869712 4.834514 6.643779 26 C 3.992312 4.266892 4.441662 11.393026 4.587090 27 C 4.337155 4.297052 5.230357 11.618134 4.655449 28 C 5.409004 4.840123 6.579274 12.950004 5.483261 29 C 6.104357 5.325965 7.232530 14.005817 6.175498 30 C 5.864740 5.297515 6.688168 13.827655 6.123234 31 C 4.876343 4.788323 5.350248 12.582646 5.378703 32 H 2.098565 2.150842 6.344198 9.674588 1.080385 33 H 3.230979 2.148501 6.123955 12.272598 3.147721 34 H 3.130890 4.877385 2.023057 8.196991 4.237157 35 H 5.105589 6.117023 3.321580 10.946897 6.145491 36 H 6.932600 8.954722 3.349821 7.703173 8.239658 37 H 6.911658 9.119070 4.066200 5.637297 8.128151 38 H 8.099659 10.338017 5.836168 3.483492 9.153883 39 H 6.624454 8.674244 4.894678 3.489132 7.477858 40 H 5.119007 7.192629 2.519459 5.651796 6.197675 41 H 4.123084 4.345931 5.001586 10.847166 4.440239 42 H 7.042403 6.034592 8.308233 15.017950 6.986511 43 H 6.661942 5.989360 7.432218 14.714598 6.902746 44 H 3.259392 3.979993 4.039776 10.911121 4.128402 45 H 2.504563 4.191965 2.723088 9.139584 3.742410 46 H 5.560764 6.838817 2.974290 9.622593 6.552442 47 H 6.609015 7.846260 3.468894 10.533234 7.683288 48 H 6.028161 6.827842 4.174222 11.317475 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758565 2.549907 1.560318 0.000000 15 C 5.822709 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956591 2.519847 1.506411 2.483349 17 C 7.213122 4.763315 4.814473 3.913882 4.678577 18 C 6.663062 4.352663 4.273817 3.671171 4.347922 19 C 10.375020 8.932743 8.948889 8.928044 9.261666 20 C 7.379223 5.329542 5.293728 4.938769 5.480235 21 C 8.365597 6.359011 6.528078 6.144451 6.770244 22 C 9.247331 7.439733 7.599387 7.344418 7.884474 23 C 9.247074 7.634385 7.638515 7.541369 7.924494 24 C 8.364088 6.803404 6.618810 6.603728 6.863854 25 C 7.384395 5.606209 5.361136 5.240572 5.552997 26 C 3.205695 2.504699 1.524033 2.531524 3.010245 27 C 3.563763 3.561935 2.535709 3.626291 3.682867 28 C 4.199993 4.691982 3.806509 4.772758 4.695399 29 C 4.524825 5.047550 4.346576 5.123208 5.149164 30 C 4.242782 4.364585 3.842772 4.415541 4.690383 31 C 3.589831 3.090094 2.554055 3.111795 3.649896 32 H 3.129051 4.453273 5.177146 6.603831 7.549710 33 H 1.081621 2.862441 3.524228 4.819364 5.837315 34 H 4.268235 2.617541 1.931585 2.542246 3.114029 35 H 4.899230 2.769259 2.166084 1.093398 2.161027 36 H 8.139328 5.721712 5.872906 4.949942 5.678927 37 H 8.602086 6.501552 6.806650 6.302922 7.046981 38 H 10.085890 8.298499 8.558903 8.276391 8.866782 39 H 8.617476 7.270661 6.970677 7.085673 7.207284 40 H 6.831004 5.126527 4.649511 4.615094 4.773652 41 H 3.850614 3.808925 2.735910 3.877731 3.826521 42 H 5.347967 6.092029 5.429414 6.175792 6.119886 43 H 4.909739 5.041607 4.687471 5.084967 5.407195 44 H 2.750824 1.091679 2.187204 2.820507 4.242215 45 H 3.314890 1.091709 2.179466 2.760033 4.183188 46 H 5.977160 4.191800 2.764448 2.162653 1.091702 47 H 6.787795 4.714123 3.502572 2.171484 1.092275 48 H 5.787796 4.240592 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764880 10.338646 6.787226 27 C 4.890997 7.260244 6.598827 10.626961 7.436415 28 C 6.141500 8.544424 7.948744 11.976800 8.818223 29 C 6.575619 8.973488 8.566963 12.993193 9.585392 30 C 5.852706 8.172983 7.947435 12.766189 9.097027 31 C 4.503403 6.807088 6.584408 11.502305 7.754228 32 H 6.765170 7.987409 7.079934 8.921715 7.171899 33 H 5.695443 7.607661 7.195565 11.282168 8.062639 34 H 2.528596 4.285032 3.268251 7.144369 3.860612 35 H 2.120205 4.255056 4.326945 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817167 2.738430 2.724065 4.589790 2.159493 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672975 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354898 9.899628 7.007735 42 H 7.641420 10.040515 9.645605 14.019809 10.659512 43 H 6.483964 8.708277 8.626724 13.635173 9.850059 44 H 3.354165 5.081533 4.947941 9.821574 6.066598 45 H 2.562938 3.917217 3.497393 8.054340 4.422364 46 H 2.755920 4.794824 4.180334 8.563325 5.076352 47 H 2.696832 4.495062 4.398514 9.429376 5.584021 48 H 3.437352 5.711756 5.402552 10.237558 6.526031 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043966 9.095293 9.064659 7.974345 6.757400 27 C 8.753686 9.675554 9.449540 8.246406 7.150939 28 C 10.135471 11.061957 10.819594 9.598908 8.523080 29 C 10.860850 11.886307 11.773401 10.611636 9.455963 30 C 10.304099 11.426242 11.474090 10.408333 9.168033 31 C 8.939526 10.082253 10.184389 9.166568 7.897617 32 H 7.961458 8.409802 8.122334 7.342229 6.833016 33 H 9.074338 10.042586 10.102564 9.204860 8.143739 34 H 5.179015 6.061204 5.892627 4.777449 3.602351 35 H 6.795755 8.068045 8.396392 7.547401 6.171041 36 H 2.926242 4.245355 5.259350 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346638 9.153972 8.794082 7.535907 6.541449 42 H 11.940589 12.956664 12.818191 11.637405 10.501597 43 H 11.006184 12.180319 12.314499 11.298482 10.026346 44 H 7.009794 8.170405 8.493579 7.737328 6.503331 45 H 5.354440 6.448452 6.740264 6.029061 4.845181 46 H 6.433731 7.419225 7.289208 6.132031 4.900393 47 H 6.785133 7.937617 8.078448 7.110141 5.798182 48 H 7.830436 8.931645 8.923158 7.811623 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489722 6.288513 7.070872 7.125294 33 H 3.023671 3.474714 3.842816 3.850809 3.438826 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968549 5.018166 4.061895 36 H 7.288560 8.333957 9.611411 10.006652 9.159543 37 H 8.325735 9.173667 10.536556 11.145112 10.464826 38 H 10.067700 10.692646 12.078843 12.871377 12.364733 39 H 8.216007 8.306836 9.612539 10.720267 10.656632 40 H 5.950258 6.228680 7.581892 8.567272 8.372372 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894573 4.944686 4.015153 45 H 3.456324 4.470862 5.686727 6.108035 5.410789 46 H 3.350499 3.703015 4.814124 5.530155 5.300862 47 H 4.011211 4.738135 5.668122 6.001983 5.446024 48 H 2.670073 3.182469 3.949130 4.294576 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992459 4.162024 0.000000 34 H 4.436631 4.862882 4.853638 0.000000 35 H 2.791646 7.124064 4.752212 3.541858 0.000000 36 H 7.798273 8.806787 8.537939 5.323978 5.198300 37 H 9.082749 8.425483 9.242990 5.706002 6.799965 38 H 11.007762 9.174120 10.884066 7.083636 8.937504 39 H 9.486297 7.381366 9.486300 5.055299 8.092462 40 H 7.157368 6.448728 7.553590 2.814695 5.629191 41 H 3.371398 5.128035 4.042763 3.179069 4.515196 42 H 3.388392 7.834738 4.611943 6.934997 6.025919 43 H 2.133653 7.924412 3.976068 6.558098 4.528856 44 H 2.785122 5.162857 2.717449 3.615220 2.595561 45 H 4.093635 4.587897 3.808335 2.507208 3.089912 46 H 4.294053 7.284425 6.152547 2.665250 3.062199 47 H 4.448212 8.523817 6.767987 3.942094 2.518465 48 H 3.120804 7.771673 5.644168 3.757217 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712567 2.467076 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879628 10.194092 7.491483 5.571813 42 H 11.069004 12.228253 13.945832 11.707578 9.593799 43 H 9.642456 11.080581 13.085176 11.601532 9.275521 44 H 5.970054 7.005037 8.972198 8.267489 6.075621 45 H 4.825238 5.458139 7.269050 6.604341 4.537452 46 H 5.807190 6.869192 8.447701 6.360251 4.012941 47 H 5.387684 6.975031 8.873108 7.526466 5.129218 48 H 6.709981 8.108909 9.924252 8.078622 5.685055 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941254 4.488307 0.000000 45 H 4.550862 7.162897 6.057594 1.779488 0.000000 46 H 3.532092 6.495023 6.137266 4.755935 4.368286 47 H 4.903769 6.924692 6.030566 4.929583 4.843700 48 H 3.521088 5.198994 4.637153 4.447560 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723254 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2247191736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000010 0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000004428 -0.000002172 2 9 -0.000001277 -0.000001844 -0.000000531 3 9 0.000001874 0.000004358 0.000001581 4 8 0.000000693 0.000001295 0.000000481 5 7 -0.000002734 0.000000959 0.000001552 6 7 -0.000003077 0.000002117 0.000001825 7 7 -0.000004020 0.000003215 0.000002744 8 7 0.000000756 -0.000001215 -0.000000860 9 7 0.000001244 0.000001557 0.000000372 10 6 -0.000003842 0.000003186 0.000002845 11 6 -0.000003707 0.000001951 0.000002070 12 6 -0.000001941 -0.000000295 0.000000403 13 6 -0.000000065 -0.000000062 0.000000023 14 6 0.000000993 -0.000001503 -0.000001017 15 6 0.000002925 -0.000001242 -0.000001448 16 6 0.000000728 -0.000002275 -0.000001220 17 6 0.000000083 -0.000003915 -0.000001908 18 6 0.000000489 -0.000002292 -0.000001312 19 6 0.000001128 0.000001031 0.000000221 20 6 0.000000649 -0.000001417 -0.000000908 21 6 -0.000000131 -0.000002241 -0.000001093 22 6 0.000000003 -0.000001442 -0.000000713 23 6 0.000000952 0.000000150 -0.000000227 24 6 0.000001655 0.000001020 -0.000000076 25 6 0.000001476 0.000000225 -0.000000351 26 6 0.000000245 0.000000566 0.000000207 27 6 0.000001026 0.000002248 0.000000785 28 6 0.000001220 0.000002823 0.000000968 29 6 0.000000609 0.000001786 0.000000717 30 6 -0.000000250 0.000000259 0.000000152 31 6 -0.000000391 -0.000000362 -0.000000069 32 1 -0.000004082 0.000004256 0.000003317 33 1 -0.000003564 0.000001388 0.000001688 34 1 0.000000705 0.000000858 0.000000165 35 1 0.000000281 -0.000002555 -0.000001343 36 1 -0.000000267 -0.000004947 -0.000002320 37 1 -0.000000897 -0.000003480 -0.000001425 38 1 -0.000000560 -0.000002098 -0.000000831 39 1 0.000002385 0.000002215 0.000000371 40 1 0.000002084 0.000000792 -0.000000212 41 1 0.000001490 0.000003075 0.000001028 42 1 0.000000698 0.000002321 0.000000927 43 1 -0.000000785 -0.000000587 -0.000000060 44 1 -0.000002674 -0.000001286 0.000000171 45 1 -0.000002194 -0.000000843 0.000000192 46 1 0.000003465 -0.000000211 -0.000001150 47 1 0.000003529 -0.000002317 -0.000002209 48 1 0.000003157 -0.000000796 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000066 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 8.64D-12 DEPred=-1.28D-11 R=-6.72D-01 Trust test=-6.72D-01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.21014827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 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 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.507129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964132 7.929881 6.648863 2 9 0 -2.037567 10.789948 2.893228 3 9 0 2.327128 9.578264 -0.075650 4 8 0 1.106915 8.410593 4.411568 5 7 0 1.141272 11.148663 5.065997 6 7 0 2.166210 10.869297 5.895510 7 7 0 2.746652 12.497954 4.439409 8 7 0 -0.478318 7.356354 6.487920 9 7 0 3.707280 4.247073 12.059653 10 6 0 3.101885 11.703075 5.483607 11 6 0 1.508035 12.114899 4.202007 12 6 0 -0.087006 10.386186 5.128831 13 6 0 -0.047951 9.169278 4.169091 14 6 0 -1.327998 8.296903 4.356263 15 6 0 -1.292898 7.067533 3.438562 16 6 0 -1.457414 7.850999 5.789335 17 6 0 -2.195863 7.247611 8.025631 18 6 0 -0.874420 7.014060 7.765967 19 6 0 2.936639 4.718722 11.336202 20 6 0 0.109129 6.433439 8.698339 21 6 0 -0.140620 6.390720 10.075608 22 6 0 0.781063 5.827104 10.943560 23 6 0 1.976462 5.303340 10.438321 24 6 0 2.241981 5.350253 9.066015 25 6 0 1.311268 5.912920 8.205226 26 6 0 0.046130 9.669477 2.732557 27 6 0 1.161506 9.374752 1.949898 28 6 0 1.245190 9.874588 0.659128 29 6 0 0.256634 10.669356 0.100956 30 6 0 -0.860706 10.970368 0.873274 31 6 0 -0.943755 10.468664 2.161024 32 1 0 4.072735 11.744225 5.955824 33 1 0 0.845915 12.498905 3.437783 34 1 0 1.017188 8.018947 5.297468 35 1 0 -2.197840 8.911710 4.109476 36 1 0 -2.752777 7.038149 8.926543 37 1 0 -1.053550 6.817868 10.477046 38 1 0 0.587985 5.796990 12.009900 39 1 0 3.171702 4.944709 8.683190 40 1 0 1.506389 5.947868 7.139677 41 1 0 1.959974 8.766580 2.354905 42 1 0 0.366798 11.039882 -0.911005 43 1 0 -1.666938 11.587394 0.494312 44 1 0 -0.928728 11.038047 4.887284 45 1 0 -0.183387 10.043590 6.160900 46 1 0 -0.398682 6.477209 3.647633 47 1 0 -2.175103 6.444820 3.602905 48 1 0 -1.273772 7.373842 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810748 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670117 4.225453 4.794528 0.000000 5 N 5.451639 3.867121 5.505355 2.815401 0.000000 6 N 5.960547 5.166405 6.111253 3.060950 1.347826 7 N 7.639505 5.310058 5.393176 4.404093 2.188708 8 N 2.556190 5.209860 7.475819 2.817024 4.361943 9 N 9.345986 12.642619 13.326365 9.087904 10.155174 10 C 7.238188 5.827335 6.001701 3.996199 2.079849 11 C 6.595586 4.004959 5.040216 3.731849 1.347073 12 C 4.076983 2.994267 5.793738 2.417205 1.447061 13 C 4.023616 2.865828 4.881198 1.402894 2.477228 14 C 2.840362 2.976447 5.885889 2.438193 3.838431 15 C 3.720579 3.835139 5.635427 2.917131 5.022883 16 C 1.736436 4.166706 7.190567 2.964316 4.260397 17 C 1.717912 6.238171 9.566616 5.032129 5.925716 18 C 2.540383 6.273263 8.849634 4.138598 5.333648 19 C 8.191568 11.527633 12.418414 8.057813 9.158764 20 C 3.985553 7.568804 9.580831 4.825052 6.040908 21 C 4.699343 8.633551 10.922374 6.141465 7.026911 22 C 6.073926 9.868249 11.742423 7.031893 7.936907 23 C 6.757824 10.155970 11.355242 6.836146 7.982933 24 C 6.292910 9.274056 10.072407 5.684887 7.129745 25 C 4.976891 7.950938 9.112608 4.546644 6.107099 26 C 5.236919 2.371300 3.619019 2.351410 2.971913 27 C 6.417851 3.623081 2.345834 2.644315 3.585699 28 C 7.574774 4.074995 1.341005 4.030286 4.588525 29 C 7.794430 3.615893 2.347044 4.940279 5.065960 30 C 6.857579 2.344731 3.605648 4.789937 4.649584 31 C 5.537873 1.354906 4.061305 3.675030 3.639864 32 H 8.034116 6.901155 6.642079 4.721643 3.120891 33 H 6.760434 3.395813 4.802952 4.210780 2.135760 34 H 4.205367 4.773924 5.746113 0.972757 3.140716 35 H 2.828371 2.243373 6.199589 3.356156 4.131412 36 H 2.455134 7.140617 10.644111 6.096378 6.853011 37 H 4.420620 8.617425 11.419640 6.632828 7.269972 38 H 6.775505 10.720861 12.782143 8.052010 8.784323 39 H 7.120267 9.737914 9.944870 5.875582 7.462961 40 H 4.914757 7.351033 8.118764 3.696914 5.610858 41 H 6.586726 4.512665 2.588674 2.254839 3.700623 42 H 8.827162 4.507285 2.583996 5.982534 6.027951 43 H 7.275892 2.555011 4.507107 5.755971 5.383198 44 H 4.111779 2.295068 6.112469 3.357627 2.080643 45 H 3.526814 3.830498 6.738974 2.718772 2.043214 46 H 4.207039 4.674910 5.559624 2.566787 5.119150 47 H 3.479344 4.404848 6.604568 3.910222 5.938444 48 H 4.615467 3.536407 4.889425 3.290649 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436807 6.405692 0.000000 9 N 9.177440 11.272443 7.630928 0.000000 10 C 1.319218 1.359549 5.720182 9.960062 0.000000 11 C 2.202878 1.318052 5.640457 11.334988 2.086254 12 C 2.428616 3.600622 3.343671 10.006079 3.468297 13 C 3.282240 4.354648 2.974707 10.029498 4.250829 14 C 4.603910 5.853077 2.480030 10.054718 5.700594 15 C 5.696967 6.841720 3.169471 10.357605 6.707054 16 C 4.717208 6.410200 1.300509 8.887026 5.976551 17 C 6.056543 8.053294 2.307886 7.753944 7.374224 18 C 5.254227 7.365545 1.381110 6.861773 6.557975 19 C 8.247682 10.397995 6.490367 1.157463 9.113800 20 C 5.635980 7.865962 2.466337 5.387514 6.860040 21 C 6.546170 8.797806 3.730683 4.830941 7.734431 22 C 7.268092 9.521962 4.876204 3.507835 8.350110 23 C 7.187003 9.399075 5.083943 2.596179 8.171436 24 C 6.365351 8.529350 4.251004 3.510837 7.343802 25 C 5.534563 7.720387 2.869713 4.834514 6.643750 26 C 3.992314 4.266901 4.441659 11.393033 4.587094 27 C 4.337159 4.297062 5.230354 11.618141 4.655455 28 C 5.409013 4.840141 6.579271 12.950011 5.483273 29 C 6.104368 5.325986 7.232527 14.005824 6.175513 30 C 5.864749 5.297534 6.688166 13.827662 6.123247 31 C 4.876349 4.788336 5.350247 12.582654 5.378711 32 H 2.098565 2.150842 6.344180 9.674583 1.080385 33 H 3.230979 2.148501 6.123950 12.272603 3.147721 34 H 3.130879 4.877378 2.023054 8.196997 4.237146 35 H 5.105585 6.117026 3.321579 10.946899 6.145489 36 H 6.932625 8.954751 3.349820 7.703169 8.239685 37 H 6.911686 9.119100 4.066200 5.637298 8.128180 38 H 8.099683 10.338041 5.836169 3.483492 9.153908 39 H 6.624419 8.674207 4.894680 3.489131 7.477815 40 H 5.118963 7.192588 2.519460 5.651795 6.197627 41 H 4.123086 4.345937 5.001582 10.847172 4.440241 42 H 7.042416 6.034617 8.308230 15.017957 6.986529 43 H 6.661953 5.989380 7.432217 14.714606 6.902761 44 H 3.259393 3.979992 4.039774 10.911131 4.128402 45 H 2.504562 4.191964 2.723080 9.139594 3.742409 46 H 5.560761 6.838816 2.974302 9.622605 6.552438 47 H 6.609011 7.846262 3.468902 10.533238 7.683286 48 H 6.028162 6.827848 4.174230 11.317486 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550320 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430870 2.956596 2.519849 1.506411 2.483348 17 C 7.213145 4.763338 4.814482 3.913881 4.678566 18 C 6.663068 4.352671 4.273820 3.671171 4.347921 19 C 10.375022 8.932751 8.948894 8.928048 9.261674 20 C 7.379223 5.329547 5.293731 4.938771 5.480239 21 C 8.365613 6.359028 6.528087 6.144453 6.770244 22 C 9.247345 7.439748 7.599396 7.344421 7.884477 23 C 9.247074 7.634390 7.638519 7.541372 7.924501 24 C 8.364072 6.803398 6.618807 6.603730 6.863865 25 C 7.384377 5.606201 5.361131 5.240573 5.553008 26 C 3.205704 2.504700 1.524034 2.531523 3.010241 27 C 3.563774 3.561936 2.535709 3.626290 3.682862 28 C 4.200009 4.691985 3.806509 4.772756 4.695391 29 C 4.524845 5.047554 4.346576 5.123205 5.149154 30 C 4.242800 4.364589 3.842772 4.415539 4.690374 31 C 3.589844 3.090097 2.554056 3.111794 3.649889 32 H 3.129051 4.453272 5.177144 6.603828 7.549707 33 H 1.081621 2.862440 3.524234 4.819370 5.837322 34 H 4.268230 2.617538 1.931585 2.542248 3.114036 35 H 4.899234 2.769257 2.166084 1.093398 2.161027 36 H 8.139358 5.721740 5.872916 4.949941 5.678913 37 H 8.602114 6.501578 6.806663 6.302924 7.046977 38 H 10.085914 8.298521 8.558915 8.276394 8.866783 39 H 8.617449 7.270649 6.970671 7.085676 7.207299 40 H 6.830972 5.126507 4.649498 4.615095 4.773668 41 H 3.850620 3.808926 2.735909 3.877730 3.826519 42 H 5.347988 6.092033 5.429415 6.175790 6.119875 43 H 4.909757 5.041611 4.687472 5.084966 5.407185 44 H 2.750824 1.091679 2.187205 2.820509 4.242216 45 H 3.314889 1.091709 2.179465 2.760030 4.183187 46 H 5.977161 4.191800 2.764447 2.162653 1.091702 47 H 6.787800 4.714124 3.502572 2.171484 1.092275 48 H 5.787802 4.240591 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724373 1.399728 26 C 3.861528 6.237676 5.764882 10.338651 6.787228 27 C 4.890996 7.260247 6.598827 10.626966 7.436416 28 C 6.141499 8.544426 7.948744 11.976805 8.818223 29 C 6.575618 8.973492 8.566964 12.993199 9.585393 30 C 5.852707 8.172990 7.947438 12.766196 9.097030 31 C 4.503405 6.807097 6.584412 11.502312 7.754231 32 H 6.765166 7.987425 7.079931 8.921707 7.171890 33 H 5.695450 7.607684 7.195573 11.282172 8.062642 34 H 2.528595 4.285035 3.268252 7.144374 3.860613 35 H 2.120205 4.255056 4.326944 9.806610 5.702772 36 H 3.490095 1.079662 2.208108 6.599671 2.933983 37 H 4.817167 2.738429 2.724065 4.589790 2.159492 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184629 5.877627 4.636229 2.672974 3.405275 40 H 3.772195 4.022551 2.682771 4.600787 2.148847 41 H 4.930734 7.192731 6.354896 9.899632 7.007734 42 H 7.641418 10.040518 9.645605 14.019815 10.659512 43 H 6.483966 8.708286 8.626728 13.635180 9.850062 44 H 3.354174 5.081561 4.947953 9.821582 6.066606 45 H 2.562940 3.917241 3.497402 8.054348 4.422370 46 H 2.755920 4.794815 4.180337 8.563337 5.076360 47 H 2.696829 4.495043 4.398510 9.429379 5.584021 48 H 3.437351 5.711746 5.402553 10.237568 6.526035 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095302 9.064664 7.974343 6.757395 27 C 8.753693 9.675562 9.449543 8.246402 7.150932 28 C 10.135478 11.061966 10.819597 9.598904 8.523073 29 C 10.860858 11.886315 11.773404 10.611633 9.455957 30 C 10.304108 11.426251 11.474094 10.408331 9.168029 31 C 8.939536 10.082262 10.184394 9.166567 7.897614 32 H 7.961470 8.409812 8.122323 7.342195 6.832981 33 H 9.074354 10.042601 10.102566 9.204848 8.143726 34 H 5.179022 6.061211 5.892631 4.777446 3.602345 35 H 6.795755 8.068046 8.396393 7.547402 6.171041 36 H 2.926240 4.245352 5.259348 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346644 9.153979 8.794084 7.535902 6.541441 42 H 11.940596 12.956673 12.818195 11.637401 10.501591 43 H 11.006193 12.180329 12.314504 11.298480 10.026342 44 H 7.009813 8.170422 8.493586 7.737325 6.503326 45 H 5.354459 6.448469 6.740271 6.029056 4.845173 46 H 6.433735 7.419231 7.289220 6.132047 4.900409 47 H 6.785126 7.937613 8.078451 7.110153 5.798194 48 H 7.830437 8.931649 8.923168 7.811637 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489727 6.288525 7.070888 7.125308 33 H 3.023683 3.474727 3.842835 3.850833 3.438849 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020371 4.968550 5.018166 4.061896 36 H 7.288568 8.333960 9.611414 10.006658 9.159553 37 H 8.325748 9.173679 10.536568 11.145124 10.464840 38 H 10.067713 10.692658 12.078855 12.871390 12.364747 39 H 8.216001 8.306828 9.612530 10.720259 10.656626 40 H 5.950246 6.228666 7.581877 8.567259 8.372362 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894575 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108038 5.410791 46 H 3.350492 3.703005 4.814110 5.530140 5.300849 47 H 4.011208 4.738131 5.668115 6.001974 5.446017 48 H 2.670071 3.182468 3.949124 4.294565 3.925143 31 32 33 34 35 31 C 0.000000 32 H 6.418157 0.000000 33 H 2.992476 4.162024 0.000000 34 H 4.436631 4.862869 4.853637 0.000000 35 H 2.791648 7.124062 4.752219 3.541858 0.000000 36 H 7.798284 8.806812 8.537970 5.323982 5.198300 37 H 9.082763 8.425511 9.243018 5.706012 6.799966 38 H 11.007775 9.174144 10.884089 7.083646 8.937505 39 H 9.486291 7.381315 9.486278 5.055293 8.092463 40 H 7.157359 6.448673 7.553564 2.814679 5.629191 41 H 3.371397 5.128035 4.042772 3.179069 4.515196 42 H 3.388392 7.834756 4.611968 6.934997 6.025919 43 H 2.133653 7.924427 3.976091 6.558098 4.528857 44 H 2.785124 5.162858 2.717447 3.615219 2.595561 45 H 4.093636 4.587896 3.808333 2.507205 3.089905 46 H 4.294044 7.284420 6.152551 2.665258 3.062199 47 H 4.448208 8.523813 6.767995 3.942098 2.518467 48 H 3.120795 7.771674 5.644177 3.757226 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712563 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879638 10.194103 7.491474 5.571796 42 H 11.069009 12.228266 13.945846 11.707570 9.593786 43 H 9.642468 11.080595 13.085190 11.601527 9.275512 44 H 5.970088 7.005065 8.972221 8.267479 6.075606 45 H 4.825269 5.458167 7.269073 6.604329 4.537432 46 H 5.807177 6.869191 8.447705 6.360271 4.012963 47 H 5.387658 6.975017 8.873099 7.526483 5.129239 48 H 6.709967 8.108906 9.924255 8.078639 5.685071 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941257 4.488311 0.000000 45 H 4.550863 7.162900 6.057596 1.779487 0.000000 46 H 3.532084 6.495007 6.137254 4.755936 4.368288 47 H 4.903767 6.924683 6.030559 4.929585 4.843698 48 H 3.521091 5.198981 4.637139 4.447559 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2237970098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000000 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2241 203. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000361 -0.000004263 -0.000002017 2 9 -0.000001124 -0.000001935 -0.000000560 3 9 0.000002048 0.000004375 0.000001467 4 8 0.000000819 0.000001209 0.000000362 5 7 -0.000003197 0.000001435 0.000001302 6 7 -0.000002723 0.000001674 0.000001860 7 7 -0.000004175 0.000002902 0.000002833 8 7 0.000000805 -0.000001510 -0.000001152 9 7 0.000001175 0.000001763 0.000000313 10 6 -0.000003844 0.000003729 0.000002797 11 6 -0.000003381 0.000001819 0.000002017 12 6 -0.000002030 -0.000000670 0.000000389 13 6 -0.000000129 0.000000293 -0.000000012 14 6 0.000001067 -0.000001544 -0.000000963 15 6 0.000002931 -0.000001187 -0.000001388 16 6 0.000000308 -0.000002302 -0.000001386 17 6 -0.000000147 -0.000003926 -0.000001900 18 6 0.000000293 -0.000002208 -0.000001053 19 6 0.000001230 0.000000821 0.000000280 20 6 0.000000591 -0.000001455 -0.000000794 21 6 -0.000000106 -0.000002260 -0.000000977 22 6 0.000000068 -0.000001431 -0.000000807 23 6 0.000000855 0.000000209 -0.000000232 24 6 0.000001615 0.000000939 0.000000006 25 6 0.000001602 0.000000084 -0.000000386 26 6 0.000000177 0.000000729 0.000000275 27 6 0.000001106 0.000002168 0.000000759 28 6 0.000001014 0.000002785 0.000001119 29 6 0.000000615 0.000001932 0.000000648 30 6 -0.000000215 0.000000168 0.000000261 31 6 -0.000000478 -0.000000313 -0.000000020 32 1 -0.000004145 0.000004266 0.000003330 33 1 -0.000003549 0.000001327 0.000001720 34 1 0.000000708 0.000000857 0.000000211 35 1 0.000000279 -0.000002552 -0.000001360 36 1 -0.000000191 -0.000004872 -0.000002317 37 1 -0.000000876 -0.000003387 -0.000001401 38 1 -0.000000541 -0.000002003 -0.000000828 39 1 0.000002395 0.000002192 0.000000338 40 1 0.000002088 0.000000796 -0.000000342 41 1 0.000001524 0.000003052 0.000001031 42 1 0.000000694 0.000002330 0.000000948 43 1 -0.000000759 -0.000000594 -0.000000055 44 1 -0.000002666 -0.000001263 0.000000073 45 1 -0.000002253 -0.000000839 0.000000390 46 1 0.000003455 -0.000000202 -0.000001173 47 1 0.000003526 -0.000002308 -0.000002210 48 1 0.000003177 -0.000000828 -0.000001396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004872 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000093 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -2.86D-11 DEPred=-1.51D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.78978497D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.700514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964113 7.929943 6.648879 2 9 0 -2.037572 10.789929 2.893224 3 9 0 2.327144 9.578292 -0.075640 4 8 0 1.106922 8.410596 4.411570 5 7 0 1.141252 11.148670 5.065999 6 7 0 2.166195 10.869312 5.895510 7 7 0 2.746618 12.497976 4.439410 8 7 0 -0.478322 7.356326 6.487911 9 7 0 3.707276 4.247046 12.059638 10 6 0 3.101859 11.703102 5.483610 11 6 0 1.508005 12.114910 4.202009 12 6 0 -0.087018 10.386179 5.128830 13 6 0 -0.047949 9.169273 4.169089 14 6 0 -1.327989 8.296886 4.356256 15 6 0 -1.292868 7.067510 3.438565 16 6 0 -1.457411 7.850993 5.789331 17 6 0 -2.195849 7.247668 8.025648 18 6 0 -0.874418 7.014068 7.765969 19 6 0 2.936633 4.718696 11.336190 20 6 0 0.109127 6.433434 8.698338 21 6 0 -0.140600 6.390754 10.075612 22 6 0 0.781082 5.827130 10.943560 23 6 0 1.976456 5.303319 10.438312 24 6 0 2.241951 5.350191 9.066001 25 6 0 1.311241 5.912867 8.205215 26 6 0 0.046134 9.669474 2.732557 27 6 0 1.161515 9.374760 1.949902 28 6 0 1.245201 9.874603 0.659134 29 6 0 0.256642 10.669366 0.100961 30 6 0 -0.860704 10.970365 0.873276 31 6 0 -0.943755 10.468655 2.161022 32 1 0 4.072709 11.744262 5.955826 33 1 0 0.845881 12.498910 3.437785 34 1 0 1.017192 8.018939 5.297465 35 1 0 -2.197836 8.911683 4.109456 36 1 0 -2.752757 7.038241 8.926572 37 1 0 -1.053509 6.817941 10.477056 38 1 0 0.588022 5.797049 12.009904 39 1 0 3.171655 4.944611 8.683169 40 1 0 1.506345 5.947787 7.139661 41 1 0 1.959987 8.766593 2.354910 42 1 0 0.366807 11.039898 -0.910997 43 1 0 -1.666939 11.587387 0.494313 44 1 0 -0.928746 11.038031 4.887279 45 1 0 -0.183400 10.043584 6.160900 46 1 0 -0.398655 6.477191 3.647657 47 1 0 -2.175074 6.444796 3.602897 48 1 0 -1.273723 7.373811 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810712 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670108 4.225452 4.794530 0.000000 5 N 5.451581 3.867114 5.505351 2.815405 0.000000 6 N 5.960496 5.166399 6.111242 3.060951 1.347827 7 N 7.639446 5.310047 5.393161 4.404095 2.188708 8 N 2.556189 5.209862 7.475826 2.817033 4.361964 9 N 9.345987 12.642616 13.326362 9.087900 10.155190 10 C 7.238136 5.827327 6.001689 3.996203 2.079850 11 C 6.595526 4.004949 5.040209 3.731853 1.347073 12 C 4.076926 2.994263 5.793736 2.417205 1.447061 13 C 4.023594 2.865826 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885891 2.438192 3.838432 15 C 3.720614 3.835151 5.635437 2.917123 5.022883 16 C 1.736435 4.166697 7.190571 2.964318 4.260391 17 C 1.717912 6.238144 9.566617 5.032123 5.925672 18 C 2.540382 6.273253 8.849638 4.138598 5.333639 19 C 8.191569 11.527631 12.418414 8.057812 9.158780 20 C 3.985552 7.568799 9.580836 4.825053 6.040912 21 C 4.699343 8.633536 10.922366 6.141452 7.026886 22 C 6.073927 9.868237 11.742414 7.031881 7.936891 23 C 6.757824 10.155967 11.355244 6.836145 7.982947 24 C 6.292909 9.274063 10.072422 5.684900 7.129790 25 C 4.976889 7.950945 9.112626 4.546662 6.107144 26 C 5.236902 2.371300 3.619019 2.351410 2.971911 27 C 6.417842 3.623081 2.345834 2.644315 3.585698 28 C 7.574766 4.074994 1.341006 4.030287 4.588520 29 C 7.794417 3.615893 2.347043 4.940280 5.065952 30 C 6.857558 2.344731 3.605647 4.789937 4.649575 31 C 5.537848 1.354906 4.061304 3.675030 3.639858 32 H 8.034067 6.901147 6.642064 4.721647 3.120892 33 H 6.760373 3.395802 4.802948 4.210785 2.135760 34 H 4.205357 4.773923 5.746114 0.972757 3.140730 35 H 2.828368 2.243371 6.199584 3.356156 4.131415 36 H 2.455135 7.140584 10.644110 6.096370 6.852952 37 H 4.420622 8.617400 11.419622 6.632807 7.269919 38 H 6.775507 10.720842 12.782126 8.051992 8.784289 39 H 7.120266 9.737929 9.944895 5.875605 7.463029 40 H 4.914754 7.351049 8.118796 3.696951 5.610932 41 H 6.586723 4.512665 2.588674 2.254841 3.700625 42 H 8.827150 4.507285 2.583996 5.982534 6.027941 43 H 7.275867 2.555011 4.507107 5.755971 5.383189 44 H 4.111711 2.295062 6.112465 3.357627 2.080642 45 H 3.526751 3.830496 6.738974 2.718775 2.043214 46 H 4.207066 4.674926 5.559654 2.566784 5.119153 47 H 3.479404 4.404852 6.604574 3.910220 5.938444 48 H 4.615503 3.536430 4.889423 3.290630 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436832 6.405713 0.000000 9 N 9.177463 11.272470 7.630924 0.000000 10 C 1.319218 1.359549 5.720208 9.960093 0.000000 11 C 2.202878 1.318052 5.640475 11.335008 2.086254 12 C 2.428617 3.600622 3.343685 10.006084 3.468298 13 C 3.282239 4.354646 2.974715 10.029496 4.250829 14 C 4.603911 5.853076 2.480027 10.054709 5.700596 15 C 5.696963 6.841717 3.169449 10.357575 6.707052 16 C 4.717207 6.410195 1.300509 8.887023 5.976550 17 C 6.056502 8.053249 2.307887 7.753947 7.374182 18 C 5.254222 7.365538 1.381110 6.861773 6.557971 19 C 8.247706 10.398022 6.490364 1.157463 9.113831 20 C 5.635990 7.865971 2.466336 5.387514 6.860053 21 C 6.546146 8.797781 3.730681 4.830941 7.734408 22 C 7.268077 9.521947 4.876202 3.507835 8.350096 23 C 7.187026 9.399099 5.083940 2.596179 8.171465 24 C 6.365410 8.529411 4.251002 3.510836 7.343871 25 C 5.534621 7.720444 2.869711 4.834514 6.643815 26 C 3.992309 4.266893 4.441665 11.393030 4.587089 27 C 4.337152 4.297054 5.230360 11.618138 4.655449 28 C 5.409002 4.840126 6.579277 12.950008 5.483262 29 C 6.104356 5.325967 7.232533 14.005821 6.175498 30 C 5.864739 5.297516 6.688170 13.827660 6.123234 31 C 4.876342 4.788324 5.350250 12.582651 5.378703 32 H 2.098565 2.150842 6.344209 9.674622 1.080385 33 H 3.230980 2.148501 6.123966 12.272620 3.147721 34 H 3.130893 4.877391 2.023062 8.196994 4.237163 35 H 5.105591 6.117025 3.321582 10.946898 6.145493 36 H 6.932570 8.954689 3.349821 7.703175 8.239627 37 H 6.911632 9.119042 4.066200 5.637299 8.128123 38 H 8.099648 10.338005 5.836167 3.483494 9.153871 39 H 6.624505 8.674299 4.894677 3.489130 7.477918 40 H 5.119055 7.192677 2.519457 5.651795 6.197728 41 H 4.123081 4.345934 5.001590 10.847169 4.440239 42 H 7.042402 6.034595 8.308236 15.017954 6.986512 43 H 6.661942 5.989361 7.432220 14.714603 6.902746 44 H 3.259394 3.979991 4.039784 10.911137 4.128402 45 H 2.504566 4.191965 2.723100 9.139602 3.742412 46 H 5.560758 6.838821 2.974268 9.622559 6.552440 47 H 6.609011 7.846260 3.468884 10.533215 7.683286 48 H 6.028151 6.827839 4.174209 11.317448 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822713 3.914669 2.549685 1.534522 0.000000 16 C 5.430863 2.956587 2.519847 1.506411 2.483349 17 C 7.213099 4.763295 4.814466 3.913882 4.678586 18 C 6.663057 4.352658 4.273816 3.671170 4.347917 19 C 10.375041 8.932757 8.948893 8.928041 9.261646 20 C 7.379227 5.329545 5.293730 4.938767 5.480223 21 C 8.365588 6.359005 6.528074 6.144449 6.770237 22 C 9.247329 7.439732 7.599385 7.344415 7.884463 23 C 9.247091 7.634396 7.638519 7.541366 7.924475 24 C 8.364120 6.803424 6.618819 6.603724 6.863830 25 C 7.384423 5.606228 5.361145 5.240568 5.552975 26 C 3.205700 2.504699 1.524033 2.531524 3.010248 27 C 3.563771 3.561936 2.535709 3.626291 3.682868 28 C 4.200001 4.691982 3.806509 4.772757 4.695402 29 C 4.524832 5.047550 4.346576 5.123208 5.149170 30 C 4.242786 4.364585 3.842772 4.415541 4.690390 31 C 3.589835 3.090094 2.554055 3.111795 3.649902 32 H 3.129051 4.453273 5.177144 6.603830 7.549704 33 H 1.081621 2.862441 3.524234 4.819368 5.837325 34 H 4.268243 2.617545 1.931586 2.542243 3.114017 35 H 4.899233 2.769262 2.166084 1.093398 2.161026 36 H 8.139297 5.721687 5.872897 4.949943 5.678939 37 H 8.602060 6.501534 6.806640 6.302920 7.046980 38 H 10.085879 8.298492 8.558898 8.276388 8.866773 39 H 8.617523 7.270690 6.970691 7.085669 7.207255 40 H 6.831047 5.126556 4.649526 4.615090 4.773624 41 H 3.850622 3.808926 2.735910 3.877731 3.826520 42 H 5.347973 6.092029 5.429414 6.175792 6.119892 43 H 4.909742 5.041607 4.687471 5.084967 5.407202 44 H 2.750821 1.091680 2.187203 2.820507 4.242216 45 H 3.314889 1.091710 2.179467 2.760032 4.183186 46 H 5.977168 4.191800 2.764452 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738640 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722123 1.400382 22 C 5.972683 4.403891 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237664 5.764879 10.338650 6.787228 27 C 4.890998 7.260242 6.598828 10.626965 7.436418 28 C 6.141500 8.544422 7.948745 11.976804 8.818225 29 C 6.575619 8.973483 8.566963 12.993198 9.585394 30 C 5.852704 8.172975 7.947433 12.766194 9.097028 31 C 4.503401 6.807079 6.584406 11.502310 7.754228 32 H 6.765168 7.987387 7.079931 8.921746 7.171907 33 H 5.695442 7.607638 7.195561 11.282188 8.062644 34 H 2.528596 4.285029 3.268251 7.144372 3.860614 35 H 2.120205 4.255057 4.326946 9.806609 5.702774 36 H 3.490096 1.079662 2.208108 6.599675 2.933984 37 H 4.817167 2.738432 2.724066 4.589790 2.159492 38 H 6.862799 5.072330 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636228 2.672974 3.405275 40 H 3.772192 4.022550 2.682769 4.600787 2.148847 41 H 4.930738 7.192731 6.354900 9.899632 7.007738 42 H 7.641419 10.040510 9.645605 14.019814 10.659513 43 H 6.483961 8.708267 8.626721 13.635178 9.850059 44 H 3.354161 5.081512 4.947938 9.821589 6.066603 45 H 2.562933 3.917191 3.497388 8.054357 4.422369 46 H 2.755915 4.794825 4.180321 8.563293 5.076331 47 H 2.696836 4.495082 4.398516 9.429358 5.584015 48 H 3.437352 5.711765 5.402547 10.237533 6.526018 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043962 9.095291 9.064663 7.974354 6.757409 27 C 8.753683 9.675551 9.449544 8.246415 7.150948 28 C 10.135467 11.061955 10.819598 9.598917 8.523089 29 C 10.860846 11.886305 11.773405 10.611645 9.455971 30 C 10.304095 11.426240 11.474093 10.408341 9.168040 31 C 8.939522 10.082251 10.184393 9.166576 7.897624 32 H 7.961448 8.409801 8.122359 7.342275 6.833054 33 H 9.074330 10.042585 10.102580 9.204890 8.143765 34 H 5.179011 6.061201 5.892630 4.777458 3.602362 35 H 6.795757 8.068047 8.396393 7.547401 6.171041 36 H 2.926243 4.245356 5.259351 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153970 8.794085 7.535917 6.541460 42 H 11.940585 12.956662 12.818195 11.637414 10.501605 43 H 11.006179 12.180317 12.314502 11.298489 10.026352 44 H 7.009790 8.170406 8.493591 7.737348 6.503349 45 H 5.354434 6.448453 6.740278 6.029086 4.845203 46 H 6.433713 7.419202 7.289179 6.131996 4.900361 47 H 6.785134 7.937613 8.078433 7.110118 5.798161 48 H 7.830427 8.931631 8.923136 7.811596 6.529206 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394712 2.381878 2.720312 2.392717 1.384522 32 H 5.559453 5.489719 6.288511 7.070871 7.125293 33 H 3.023681 3.474728 3.842830 3.850822 3.438836 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739616 4.020367 4.968545 5.018162 4.061891 36 H 7.288552 8.333953 9.611407 10.006646 9.159533 37 H 8.325726 9.173659 10.536548 11.145103 10.464817 38 H 10.067695 10.692641 12.078837 12.871372 12.364728 39 H 8.216020 8.306851 9.612553 10.720281 10.656644 40 H 5.950272 6.228696 7.581907 8.567285 8.372383 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970371 4.894570 4.944684 4.015150 45 H 3.456324 4.470864 5.686729 6.108036 5.410789 46 H 3.350510 3.703028 4.814139 5.530172 5.300877 47 H 4.011210 4.738134 5.668121 6.001983 5.446024 48 H 2.670073 3.182462 3.949126 4.294580 3.925164 31 32 33 34 35 31 C 0.000000 32 H 6.418148 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862886 4.853648 0.000000 35 H 2.791643 7.124066 4.752216 3.541858 0.000000 36 H 7.798262 8.806756 8.537909 5.323974 5.198300 37 H 9.082740 8.425454 9.242967 5.705993 6.799968 38 H 11.007757 9.174108 10.884056 7.083630 8.937507 39 H 9.486309 7.381433 9.486343 5.055313 8.092461 40 H 7.157379 6.448784 7.553629 2.814716 5.629189 41 H 3.371398 5.128031 4.042776 3.179069 4.515193 42 H 3.388392 7.834736 4.611955 6.934998 6.025914 43 H 2.133653 7.924411 3.976074 6.558098 4.528852 44 H 2.785119 5.162859 2.717444 3.615224 2.595565 45 H 4.093635 4.587900 3.808333 2.507215 3.089915 46 H 4.294066 7.284421 6.152562 2.665235 3.062199 47 H 4.448212 8.523814 6.767993 3.942087 2.518462 48 H 3.120813 7.771661 5.644179 3.757199 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310840 0.000000 38 H 4.712569 2.467077 0.000000 39 H 6.288178 4.957762 4.297554 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269456 8.879621 10.194087 7.491499 5.571831 42 H 11.068997 12.228245 13.945827 11.707592 9.593812 43 H 9.642443 11.080572 13.085171 11.601544 9.275530 44 H 5.970027 7.005022 8.972194 8.267517 6.075646 45 H 4.825207 5.458119 7.269044 6.604374 4.537484 46 H 5.807195 6.869180 8.447680 6.360212 4.012902 47 H 5.387709 6.975042 8.873108 7.526435 5.129188 48 H 6.709994 8.108907 9.924241 8.078588 5.685024 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941251 4.488304 0.000000 45 H 4.550865 7.162897 6.057592 1.779488 0.000000 46 H 3.532103 6.495041 6.137282 4.755936 4.368282 47 H 4.903768 6.924692 6.030567 4.929582 4.843700 48 H 3.521075 5.198998 4.637166 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723252 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2247943695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000017 0.000016 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1285 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2771 373. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000004337 -0.000002174 2 9 -0.000001329 -0.000001870 -0.000000581 3 9 0.000001797 0.000004355 0.000001648 4 8 0.000000665 0.000001516 0.000000378 5 7 -0.000002573 0.000000559 0.000001553 6 7 -0.000003508 0.000002481 0.000002134 7 7 -0.000004272 0.000003795 0.000003082 8 7 0.000000909 -0.000001218 -0.000000826 9 7 0.000001349 0.000001494 0.000000583 10 6 -0.000003667 0.000002638 0.000002316 11 6 -0.000003273 0.000001933 0.000001715 12 6 -0.000002066 0.000000038 0.000000537 13 6 0.000000249 -0.000000395 0.000000004 14 6 0.000000514 -0.000001684 -0.000001126 15 6 0.000002888 -0.000001252 -0.000001592 16 6 0.000000834 -0.000002091 -0.000001222 17 6 0.000000113 -0.000003861 -0.000002066 18 6 0.000000525 -0.000002345 -0.000001251 19 6 0.000000905 0.000001198 -0.000000181 20 6 0.000000633 -0.000001416 -0.000000983 21 6 -0.000000181 -0.000002177 -0.000000933 22 6 0.000000012 -0.000001463 -0.000000601 23 6 0.000001043 0.000000089 -0.000000158 24 6 0.000001824 0.000000926 0.000000025 25 6 0.000001518 0.000000198 -0.000000417 26 6 0.000000278 0.000000572 0.000000304 27 6 0.000000869 0.000002369 0.000000823 28 6 0.000001519 0.000002805 0.000000831 29 6 0.000000390 0.000001731 0.000000882 30 6 -0.000000287 0.000000323 0.000000065 31 6 -0.000000248 -0.000000340 -0.000000053 32 1 -0.000004126 0.000004245 0.000003316 33 1 -0.000003609 0.000001276 0.000001729 34 1 0.000000671 0.000000859 0.000000265 35 1 0.000000379 -0.000002571 -0.000001261 36 1 -0.000000273 -0.000004958 -0.000002331 37 1 -0.000000884 -0.000003519 -0.000001448 38 1 -0.000000579 -0.000002094 -0.000000859 39 1 0.000002353 0.000002228 0.000000351 40 1 0.000002076 0.000000772 -0.000000179 41 1 0.000001516 0.000003008 0.000001048 42 1 0.000000719 0.000002338 0.000000888 43 1 -0.000000751 -0.000000578 -0.000000064 44 1 -0.000002631 -0.000001346 0.000000316 45 1 -0.000002177 -0.000000924 0.000000129 46 1 0.000003494 -0.000000261 -0.000001146 47 1 0.000003601 -0.000002265 -0.000002198 48 1 0.000003113 -0.000000784 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004958 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000094 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 3.96D-11 DEPred=-4.70D-11 R=-8.42D-01 Trust test=-8.42D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.41415681D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584592D-03 Quartic linear search produced a step of -0.76928. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 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-3.12773 D28 0.01187 -0.00000 -0.00000 0.00000 0.00000 0.01187 D29 3.13904 -0.00000 -0.00000 0.00000 -0.00000 3.13904 D30 0.92123 -0.00000 -0.00000 0.00000 -0.00000 0.92123 D31 3.05094 -0.00000 -0.00000 0.00000 0.00000 3.05094 D32 -1.11660 -0.00000 -0.00000 0.00000 -0.00000 -1.11660 D33 3.04598 -0.00000 -0.00000 0.00000 -0.00000 3.04598 D34 -1.10749 0.00000 -0.00000 0.00000 0.00000 -1.10749 D35 1.00815 0.00000 -0.00000 0.00000 0.00000 1.00815 D36 -1.13201 0.00000 -0.00000 -0.00000 -0.00000 -1.13201 D37 0.99770 0.00000 -0.00000 0.00000 0.00000 0.99770 D38 3.11334 0.00000 -0.00000 0.00000 0.00000 3.11334 D39 -0.99680 -0.00000 -0.00001 -0.00000 -0.00001 -0.99681 D40 1.12615 -0.00000 -0.00001 -0.00000 -0.00001 1.12614 D41 -3.09266 -0.00000 -0.00001 -0.00000 -0.00001 -3.09267 D42 -3.11764 0.00000 -0.00001 -0.00001 -0.00001 -3.11766 D43 -0.99469 0.00000 -0.00001 -0.00000 -0.00001 -0.99471 D44 1.06968 0.00000 -0.00001 -0.00001 -0.00001 1.06967 D45 1.06250 -0.00000 -0.00001 -0.00000 -0.00001 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D100 0.00384 0.00000 0.00000 -0.00000 0.00000 0.00384 D101 -3.10694 -0.00000 -0.00000 0.00000 -0.00000 -3.10694 D102 0.02440 -0.00000 -0.00000 0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 -0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 -0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D118 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.378401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964135 7.929882 6.648864 2 9 0 -2.037567 10.789942 2.893226 3 9 0 2.327140 9.578274 -0.075639 4 8 0 1.106911 8.410585 4.411569 5 7 0 1.141270 11.148657 5.065998 6 7 0 2.166209 10.869292 5.895510 7 7 0 2.746646 12.497953 4.439412 8 7 0 -0.478324 7.356345 6.487916 9 7 0 3.707292 4.247091 12.059648 10 6 0 3.101880 11.703075 5.483610 11 6 0 1.508031 12.114895 4.202009 12 6 0 -0.087008 10.386179 5.128832 13 6 0 -0.047953 9.169272 4.169092 14 6 0 -1.328002 8.296899 4.356261 15 6 0 -1.292906 7.067532 3.438556 16 6 0 -1.457419 7.850992 5.789332 17 6 0 -2.195865 7.247611 8.025632 18 6 0 -0.874424 7.014056 7.765965 19 6 0 2.936648 4.718734 11.336197 20 6 0 0.109128 6.433437 8.698337 21 6 0 -0.140613 6.390732 10.075608 22 6 0 0.781073 5.827120 10.943558 23 6 0 1.976466 5.303345 10.438317 24 6 0 2.241976 5.350244 9.066009 25 6 0 1.311260 5.912908 8.205220 26 6 0 0.046132 9.669474 2.732560 27 6 0 1.161510 9.374752 1.949904 28 6 0 1.245199 9.874593 0.659136 29 6 0 0.256645 10.669363 0.100963 30 6 0 -0.860698 10.970371 0.873278 31 6 0 -0.943752 10.468661 2.161025 32 1 0 4.072730 11.744227 5.955827 33 1 0 0.845910 12.498899 3.437784 34 1 0 1.017185 8.018939 5.297469 35 1 0 -2.197843 8.911710 4.109476 36 1 0 -2.752777 7.038154 8.926546 37 1 0 -1.053538 6.817890 10.477048 38 1 0 0.588002 5.797018 12.009900 39 1 0 3.171693 4.944692 8.683182 40 1 0 1.506375 5.947846 7.139669 41 1 0 1.959978 8.766580 2.354912 42 1 0 0.366813 11.039893 -0.910996 43 1 0 -1.666929 11.587397 0.494315 44 1 0 -0.928730 11.038040 4.887284 45 1 0 -0.183391 10.043585 6.160902 46 1 0 -0.398689 6.477210 3.647620 47 1 0 -2.175109 6.444818 3.602903 48 1 0 -1.273787 7.373844 2.390215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810747 0.000000 3 F 8.713997 5.415992 0.000000 4 O 4.670116 4.225452 4.794527 0.000000 5 N 5.451635 3.867120 5.505346 2.815404 0.000000 6 N 5.960546 5.166405 6.111240 3.060954 1.347826 7 N 7.639501 5.310055 5.393163 4.404099 2.188708 8 N 2.556190 5.209858 7.475818 2.817022 4.361945 9 N 9.345987 12.642610 13.326347 9.087892 10.155157 10 C 7.238186 5.827334 6.001688 3.996206 2.079849 11 C 6.595582 4.004956 5.040205 3.731853 1.347073 12 C 4.076979 2.994268 5.793733 2.417206 1.447061 13 C 4.023615 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976444 5.885893 2.438193 3.838431 15 C 3.720582 3.835132 5.635435 2.917133 5.022884 16 C 1.736436 4.166705 7.190569 2.964316 4.260398 17 C 1.717912 6.238169 9.566617 5.032126 5.925712 18 C 2.540383 6.273261 8.849632 4.138594 5.333645 19 C 8.191568 11.527625 12.418399 8.057802 9.158749 20 C 3.985552 7.568801 9.580826 4.825046 6.040903 21 C 4.699343 8.633544 10.922365 6.141454 7.026896 22 C 6.073927 9.868241 11.742410 7.031881 7.936890 23 C 6.757824 10.155963 11.355230 6.836136 7.982921 24 C 6.292910 9.274053 10.072399 5.684881 7.129743 25 C 4.976890 7.950936 9.112604 4.546641 6.107101 26 C 5.236920 2.371300 3.619019 2.351409 2.971910 27 C 6.417853 3.623081 2.345834 2.644313 3.585693 28 C 7.574777 4.074994 1.341005 4.030285 4.588516 29 C 7.794434 3.615893 2.347043 4.940279 5.065951 30 C 6.857581 2.344731 3.605647 4.789936 4.649577 31 C 5.537874 1.354906 4.061304 3.675030 3.639860 32 H 8.034115 6.901154 6.642065 4.721651 3.120891 33 H 6.760429 3.395809 4.802941 4.210783 2.135760 34 H 4.205367 4.773924 5.746112 0.972757 3.140719 35 H 2.828371 2.243370 6.199594 3.356156 4.131409 36 H 2.455135 7.140616 10.644112 6.096375 6.853004 37 H 4.420622 8.617416 11.419628 6.632816 7.269951 38 H 6.775506 10.720851 12.782127 8.051996 8.784300 39 H 7.120267 9.737912 9.944863 5.875578 7.462963 40 H 4.914755 7.351034 8.118765 3.696916 5.610869 41 H 6.586728 4.512665 2.588674 2.254838 3.700617 42 H 8.827166 4.507285 2.583996 5.982533 6.027941 43 H 7.275894 2.555011 4.507107 5.755971 5.383192 44 H 4.111774 2.295068 6.112464 3.357627 2.080643 45 H 3.526809 3.830499 6.738971 2.718775 2.043215 46 H 4.207047 4.674900 5.559622 2.566786 5.119150 47 H 3.479347 4.404846 6.604579 3.910222 5.938444 48 H 4.615468 3.536397 4.889441 3.290657 5.219342 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436812 6.405695 0.000000 9 N 9.177422 11.272425 7.630926 0.000000 10 C 1.319218 1.359549 5.720188 9.960044 0.000000 11 C 2.202878 1.318052 5.640459 11.334971 2.086254 12 C 2.428617 3.600622 3.343671 10.006064 3.468298 13 C 3.282241 4.354650 2.974705 10.029487 4.250831 14 C 4.603912 5.853078 2.480030 10.054715 5.700597 15 C 5.696971 6.841722 3.169472 10.357610 6.707059 16 C 4.717212 6.410203 1.300509 8.887024 5.976556 17 C 6.056540 8.053290 2.307887 7.753945 7.374221 18 C 5.254227 7.365543 1.381110 6.861773 6.557975 19 C 8.247667 10.397980 6.490366 1.157463 9.113785 20 C 5.635977 7.865958 2.466337 5.387514 6.860038 21 C 6.546155 8.797790 3.730682 4.830941 7.734416 22 C 7.268074 9.521944 4.876203 3.507835 8.350091 23 C 7.186992 9.399064 5.083942 2.596179 8.171426 24 C 6.365351 8.529352 4.251004 3.510836 7.343805 25 C 5.534568 7.720393 2.869713 4.834514 6.643757 26 C 3.992311 4.266898 4.441658 11.393020 4.587092 27 C 4.337151 4.297056 5.230352 11.618125 4.655449 28 C 5.409002 4.840129 6.579270 12.949995 5.483262 29 C 6.104358 5.325973 7.232527 14.005809 6.175501 30 C 5.864742 5.297523 6.688165 13.827649 6.123238 31 C 4.876345 4.788330 5.350245 12.582642 5.378707 32 H 2.098565 2.150842 6.344188 9.674565 1.080385 33 H 3.230979 2.148501 6.123950 12.272586 3.147721 34 H 3.130882 4.877383 2.023053 8.196986 4.237152 35 H 5.105585 6.117023 3.321579 10.946895 6.145488 36 H 6.932620 8.954744 3.349821 7.703171 8.239679 37 H 6.911665 9.119077 4.066199 5.637298 8.128158 38 H 8.099658 10.338015 5.836168 3.483493 9.153881 39 H 6.624424 8.674215 4.894679 3.489131 7.477825 40 H 5.118979 7.192605 2.519461 5.651795 6.197647 41 H 4.123078 4.345934 5.001580 10.847156 4.440237 42 H 7.042404 6.034601 8.308230 15.017941 6.986515 43 H 6.661946 5.989369 7.432216 14.714593 6.902752 44 H 3.259393 3.979990 4.039773 10.911118 4.128401 45 H 2.504565 4.191965 2.723083 9.139581 3.742411 46 H 5.560765 6.838817 2.974308 9.622615 6.552443 47 H 6.609014 7.846264 3.468899 10.533241 7.683290 48 H 6.028169 6.827853 4.174233 11.317494 6.888962 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430871 2.956597 2.519849 1.506411 2.483349 17 C 7.213140 4.763333 4.814479 3.913882 4.678571 18 C 6.663065 4.352667 4.273817 3.671171 4.347926 19 C 10.375007 8.932738 8.948884 8.928046 9.261680 20 C 7.379218 5.329541 5.293726 4.938770 5.480243 21 C 8.365598 6.359014 6.528078 6.144452 6.770250 22 C 9.247327 7.439733 7.599386 7.344419 7.884483 23 C 9.247062 7.634380 7.638511 7.541370 7.924506 24 C 8.364070 6.803394 6.618803 6.603729 6.863869 25 C 7.384380 5.606200 5.361129 5.240573 5.553010 26 C 3.205700 2.504699 1.524033 2.531524 3.010241 27 C 3.563767 3.561933 2.535709 3.626293 3.682867 28 C 4.199998 4.691981 3.806509 4.772759 4.695396 29 C 4.524833 5.047550 4.346576 5.123208 5.149157 30 C 4.242790 4.364587 3.842772 4.415540 4.690373 31 C 3.589838 3.090096 2.554055 3.111794 3.649886 32 H 3.129051 4.453273 5.177147 6.603832 7.549714 33 H 1.081621 2.862440 3.524233 4.819367 5.837318 34 H 4.268233 2.617538 1.931585 2.542250 3.114041 35 H 4.899230 2.769255 2.166084 1.093398 2.161027 36 H 8.139351 5.721733 5.872913 4.949942 5.678919 37 H 8.602093 6.501560 6.806652 6.302922 7.046984 38 H 10.085890 8.298502 8.558902 8.276392 8.866790 39 H 8.617453 7.270648 6.970668 7.085675 7.207302 40 H 6.830984 5.126514 4.649501 4.615095 4.773669 41 H 3.850616 3.808923 2.735909 3.877733 3.826526 42 H 5.347974 6.092029 5.429414 6.175792 6.119879 43 H 4.909747 5.041609 4.687472 5.084966 5.407183 44 H 2.750822 1.091679 2.187204 2.820506 4.242212 45 H 3.314890 1.091709 2.179467 2.760031 4.183190 46 H 5.977158 4.191799 2.764444 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240593 2.809027 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154308 3.756809 2.486501 3.724373 1.399728 26 C 3.861528 6.237675 5.764880 10.338640 6.787223 27 C 4.890997 7.260246 6.598825 10.626952 7.436410 28 C 6.141500 8.544427 7.948742 11.976791 8.818218 29 C 6.575620 8.973493 8.566963 12.993186 9.585388 30 C 5.852708 8.172991 7.947437 12.766185 9.097025 31 C 4.503405 6.807097 6.584410 11.502302 7.754227 32 H 6.765172 7.987423 7.079933 8.921693 7.171889 33 H 5.695449 7.607678 7.195568 11.282158 8.062636 34 H 2.528597 4.285033 3.268248 7.144363 3.860607 35 H 2.120204 4.255057 4.326944 9.806607 5.702771 36 H 3.490096 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738432 2.724065 4.589790 2.159493 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184629 5.877626 4.636229 2.672975 3.405275 40 H 3.772195 4.022550 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354894 9.899617 7.007727 42 H 7.641420 10.040520 9.645604 14.019801 10.659508 43 H 6.483966 8.708286 8.626726 13.635169 9.850058 44 H 3.354173 5.081556 4.947950 9.821571 6.066601 45 H 2.562943 3.917236 3.497399 8.054337 4.422365 46 H 2.755925 4.794826 4.180347 8.563348 5.076370 47 H 2.696827 4.495046 4.398511 9.429382 5.584023 48 H 3.437352 5.711750 5.402557 10.237576 6.526041 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043965 9.095291 9.064654 7.974337 6.757392 27 C 8.753683 9.675549 9.449532 8.246395 7.150928 28 C 10.135468 11.061953 10.819586 9.598897 8.523069 29 C 10.860849 11.886304 11.773394 10.611626 9.455954 30 C 10.304100 11.426241 11.474085 10.408326 9.168026 31 C 8.939528 10.082253 10.184386 9.166562 7.897611 32 H 7.961455 8.409793 8.122314 7.342201 6.832991 33 H 9.074339 10.042584 10.102554 9.204846 8.143726 34 H 5.179012 6.061200 5.892621 4.777441 3.602342 35 H 6.795752 8.068043 8.396391 7.547400 6.171040 36 H 2.926243 4.245355 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346633 9.153966 8.794072 7.535894 6.541436 42 H 11.940588 12.956661 12.818184 11.637395 10.501588 43 H 11.006186 12.180320 12.314495 11.298475 10.026340 44 H 7.009801 8.170409 8.493577 7.737322 6.503325 45 H 5.354445 6.448455 6.740261 6.029054 4.845174 46 H 6.433748 7.419244 7.289231 6.132055 4.900417 47 H 6.785131 7.937618 8.078454 7.110151 5.798191 48 H 7.830444 8.931656 8.923175 7.811643 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489721 6.288514 7.070875 7.125299 33 H 3.023679 3.474721 3.842825 3.850820 3.438837 34 H 3.200932 3.614589 5.000958 5.882758 5.640112 35 H 2.739622 4.020375 4.968554 5.018170 4.061898 36 H 7.288567 8.333959 9.611414 10.006659 9.159553 37 H 8.325737 9.173667 10.536557 11.145114 10.464830 38 H 10.067700 10.692643 12.078840 12.871376 12.364734 39 H 8.215997 8.306823 9.612524 10.720254 10.656621 40 H 5.950247 6.228666 7.581878 8.567260 8.372362 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970369 4.894570 4.944684 4.015152 45 H 3.456324 4.470862 5.686727 6.108035 5.410790 46 H 3.350485 3.703000 4.814106 5.530134 5.300841 47 H 4.011211 4.738138 5.668124 6.001983 5.446022 48 H 2.670075 3.182481 3.949136 4.294572 3.925142 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862876 4.853638 0.000000 35 H 2.791649 7.124062 4.752213 3.541860 0.000000 36 H 7.798284 8.806807 8.537962 5.323979 5.198301 37 H 9.082754 8.425489 9.242997 5.706001 6.799962 38 H 11.007763 9.174117 10.884066 7.083633 8.937502 39 H 9.486288 7.381328 9.486280 5.055290 8.092462 40 H 7.157359 6.448697 7.553573 2.814682 5.629191 41 H 3.371398 5.128031 4.042768 3.179067 4.515200 42 H 3.388392 7.834741 4.611954 6.934997 6.025924 43 H 2.133653 7.924418 3.976079 6.558098 4.528858 44 H 2.785122 5.162857 2.717445 3.615219 2.595556 45 H 4.093636 4.587898 3.808333 2.507207 3.089904 46 H 4.294036 7.284427 6.152544 2.665264 3.062199 47 H 4.448209 8.523819 6.767992 3.942100 2.518470 48 H 3.120792 7.771685 5.644174 3.757236 2.484908 36 37 38 39 40 36 H 0.000000 37 H 2.310841 0.000000 38 H 4.712568 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879626 10.194087 7.491467 5.571797 42 H 11.069010 12.228256 13.945831 11.707565 9.593787 43 H 9.642468 11.080586 13.085178 11.601523 9.275512 44 H 5.970082 7.005049 8.972204 8.267479 6.075612 45 H 4.825261 5.458148 7.269054 6.604331 4.537441 46 H 5.807190 6.869205 8.447719 6.360277 4.012967 47 H 5.387664 6.975024 8.873107 7.526480 5.129232 48 H 6.709972 8.108912 9.924262 8.078645 5.685076 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462855 5.941252 4.488307 0.000000 45 H 4.550861 7.162897 6.057594 1.779488 0.000000 46 H 3.532084 6.495001 6.137245 4.755932 4.368292 47 H 4.903774 6.924692 6.030563 4.929582 4.843699 48 H 3.521107 5.198988 4.637135 4.447555 4.747058 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368831 0.0723255 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244232136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000003 0.000000 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000037 -0.000016 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3026 2459. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 -0.000004181 -0.000002138 2 9 -0.000001118 -0.000001894 -0.000000584 3 9 0.000002046 0.000004321 0.000001473 4 8 0.000000772 0.000001356 0.000000397 5 7 -0.000002841 0.000001212 0.000001273 6 7 -0.000003071 0.000002089 0.000001999 7 7 -0.000004024 0.000003162 0.000002625 8 7 0.000000754 -0.000001505 -0.000000657 9 7 0.000001337 0.000001621 0.000000515 10 6 -0.000003752 0.000003225 0.000002884 11 6 -0.000003797 0.000001851 0.000002071 12 6 -0.000002024 -0.000000462 0.000000426 13 6 -0.000000107 0.000000035 -0.000000032 14 6 0.000000900 -0.000001518 -0.000001067 15 6 0.000002986 -0.000001182 -0.000001503 16 6 0.000000775 -0.000002206 -0.000001215 17 6 0.000000219 -0.000003901 -0.000001949 18 6 0.000000565 -0.000002334 -0.000001352 19 6 0.000001084 0.000000957 0.000000064 20 6 0.000000596 -0.000001456 -0.000000933 21 6 -0.000000188 -0.000002154 -0.000001220 22 6 0.000000046 -0.000001466 -0.000000626 23 6 0.000000923 0.000000177 -0.000000215 24 6 0.000001730 0.000000971 -0.000000090 25 6 0.000001350 0.000000222 -0.000000351 26 6 0.000000122 0.000000636 0.000000136 27 6 0.000000976 0.000002268 0.000000810 28 6 0.000001102 0.000002836 0.000001082 29 6 0.000000539 0.000001833 0.000000740 30 6 -0.000000283 0.000000242 0.000000243 31 6 -0.000000394 -0.000000339 -0.000000025 32 1 -0.000004078 0.000004249 0.000003335 33 1 -0.000003507 0.000001334 0.000001791 34 1 0.000000608 0.000000796 0.000000249 35 1 0.000000289 -0.000002615 -0.000001371 36 1 -0.000000272 -0.000004902 -0.000002308 37 1 -0.000000878 -0.000003472 -0.000001429 38 1 -0.000000552 -0.000002061 -0.000000823 39 1 0.000002370 0.000002213 0.000000374 40 1 0.000002079 0.000000776 -0.000000185 41 1 0.000001504 0.000003040 0.000000996 42 1 0.000000711 0.000002347 0.000000900 43 1 -0.000000737 -0.000000588 -0.000000065 44 1 -0.000002625 -0.000001313 0.000000196 45 1 -0.000002185 -0.000000851 0.000000194 46 1 0.000003487 -0.000000267 -0.000001102 47 1 0.000003515 -0.000002306 -0.000002240 48 1 0.000003171 -0.000000795 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000049 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 3.64D-12 DEPred=-1.38D-11 R=-2.64D-01 Trust test=-2.64D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.83115214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93630 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98738 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 -0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16885 0.00000 0.00000 0.00001 0.00001 1.16886 D6 -0.95557 0.00000 0.00000 0.00001 0.00001 -0.95555 D7 -3.05166 0.00000 0.00000 0.00001 0.00001 -3.05165 D8 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00001 -0.00001 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 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-0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.624566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929920 6.648872 2 9 0 -2.037570 10.789938 2.893228 3 9 0 2.327135 9.578284 -0.075647 4 8 0 1.106919 8.410593 4.411567 5 7 0 1.141260 11.148664 5.065998 6 7 0 2.166198 10.869306 5.895514 7 7 0 2.746635 12.497960 4.439408 8 7 0 -0.478321 7.356334 6.487913 9 7 0 3.707280 4.247069 12.059649 10 6 0 3.101869 11.703088 5.483612 11 6 0 1.508020 12.114899 4.202006 12 6 0 -0.087013 10.386179 5.128830 13 6 0 -0.047950 9.169273 4.169089 14 6 0 -1.327993 8.296891 4.356258 15 6 0 -1.292880 7.067517 3.438562 16 6 0 -1.457412 7.850994 5.789332 17 6 0 -2.195854 7.247646 8.025641 18 6 0 -0.874419 7.014063 7.765967 19 6 0 2.936638 4.718714 11.336197 20 6 0 0.109127 6.433434 8.698337 21 6 0 -0.140609 6.390740 10.075609 22 6 0 0.781074 5.827121 10.943560 23 6 0 1.976459 5.303330 10.438317 24 6 0 2.241964 5.350218 9.066007 25 6 0 1.311252 5.912888 8.205219 26 6 0 0.046132 9.669475 2.732556 27 6 0 1.161509 9.374757 1.949898 28 6 0 1.245195 9.874600 0.659131 29 6 0 0.256638 10.669369 0.100961 30 6 0 -0.860705 10.970372 0.873278 31 6 0 -0.943755 10.468661 2.161025 32 1 0 4.072718 11.744245 5.955831 33 1 0 0.845900 12.498898 3.437778 34 1 0 1.017189 8.018938 5.297464 35 1 0 -2.197837 8.911692 4.109463 36 1 0 -2.752764 7.038207 8.926560 37 1 0 -1.053527 6.817910 10.477050 38 1 0 0.588006 5.797028 12.009902 39 1 0 3.171675 4.944653 8.683180 40 1 0 1.506363 5.947818 7.139667 41 1 0 1.959979 8.766585 2.354903 42 1 0 0.366803 11.039901 -0.910997 43 1 0 -1.666937 11.587398 0.494318 44 1 0 -0.928739 11.038035 4.887282 45 1 0 -0.183394 10.043583 6.160900 46 1 0 -0.398666 6.477196 3.647645 47 1 0 -2.175086 6.444804 3.602899 48 1 0 -1.273743 7.373822 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810724 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670111 4.225452 4.794530 0.000000 5 N 5.451601 3.867114 5.505353 2.815403 0.000000 6 N 5.960512 5.166400 6.111252 3.060955 1.347826 7 N 7.639466 5.310049 5.393163 4.404090 2.188708 8 N 2.556190 5.209861 7.475825 2.817030 4.361955 9 N 9.345987 12.642615 13.326367 9.087902 10.155177 10 C 7.238153 5.827329 6.001697 3.996202 2.079849 11 C 6.595547 4.004950 5.040206 3.731847 1.347073 12 C 4.076945 2.994262 5.793737 2.417205 1.447062 13 C 4.023602 2.865826 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885890 2.438192 3.838431 15 C 3.720601 3.835149 5.635434 2.917126 5.022883 16 C 1.736436 4.166700 7.190570 2.964317 4.260392 17 C 1.717912 6.238152 9.566617 5.032125 5.925686 18 C 2.540383 6.273256 8.849637 4.138598 5.333641 19 C 8.191569 11.527629 12.418417 8.057812 9.158768 20 C 3.985552 7.568800 9.580837 4.825053 6.040909 21 C 4.699342 8.633540 10.922371 6.141458 7.026894 22 C 6.073926 9.868239 11.742420 7.031886 7.936894 23 C 6.757824 10.155966 11.355246 6.836146 7.982938 24 C 6.292910 9.274059 10.072419 5.684895 7.129769 25 C 4.976891 7.950942 9.112622 4.546656 6.107124 26 C 5.236907 2.371300 3.619019 2.351410 2.971912 27 C 6.417845 3.623081 2.345834 2.644316 3.585699 28 C 7.574768 4.074994 1.341006 4.030287 4.588521 29 C 7.794422 3.615893 2.347044 4.940281 5.065953 30 C 6.857565 2.344731 3.605647 4.789938 4.649576 31 C 5.537857 1.354906 4.061305 3.675031 3.639858 32 H 8.034082 6.901148 6.642076 4.721647 3.120891 33 H 6.760395 3.395803 4.802937 4.210776 2.135760 34 H 4.205360 4.773923 5.746115 0.972757 3.140725 35 H 2.828368 2.243373 6.199585 3.356156 4.131414 36 H 2.455134 7.140594 10.644111 6.096372 6.852972 37 H 4.420620 8.617407 11.419630 6.632816 7.269939 38 H 6.775505 10.720847 12.782134 8.051999 8.784299 39 H 7.120268 9.737922 9.944889 5.875596 7.462998 40 H 4.914756 7.351043 8.118787 3.696937 5.610901 41 H 6.586724 4.512665 2.588674 2.254841 3.700627 42 H 8.827155 4.507285 2.583996 5.982535 6.027942 43 H 7.275876 2.555011 4.507107 5.755972 5.383189 44 H 4.111734 2.295062 6.112467 3.357627 2.080643 45 H 3.526773 3.830495 6.738974 2.718773 2.043214 46 H 4.207057 4.674922 5.559644 2.566785 5.119152 47 H 3.479382 4.404854 6.604573 3.910221 5.938444 48 H 4.615489 3.536425 4.889425 3.290637 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405702 0.000000 9 N 9.177446 11.272449 7.630926 0.000000 10 C 1.319218 1.359549 5.720197 9.960071 0.000000 11 C 2.202878 1.318052 5.640466 11.334992 2.086254 12 C 2.428617 3.600622 3.343679 10.006077 3.468298 13 C 3.282242 4.354645 2.974712 10.029496 4.250830 14 C 4.603912 5.853075 2.480029 10.054713 5.700595 15 C 5.696967 6.841716 3.169458 10.357590 6.707053 16 C 4.717206 6.410194 1.300509 8.887024 5.976549 17 C 6.056514 8.053264 2.307886 7.753946 7.374194 18 C 5.254222 7.365538 1.381110 6.861773 6.557970 19 C 8.247690 10.398003 6.490365 1.157463 9.113810 20 C 5.635984 7.865964 2.466336 5.387514 6.860045 21 C 6.546152 8.797788 3.730682 4.830941 7.734413 22 C 7.268078 9.521949 4.876203 3.507834 8.350096 23 C 7.187012 9.399083 5.083941 2.596179 8.171447 24 C 6.365383 8.529380 4.251003 3.510837 7.343838 25 C 5.534596 7.720417 2.869712 4.834515 6.643785 26 C 3.992315 4.266894 4.441663 11.393031 4.587093 27 C 4.337161 4.297054 5.230359 11.618141 4.655455 28 C 5.409011 4.840127 6.579276 12.950011 5.483268 29 C 6.104363 5.325969 7.232532 14.005823 6.175504 30 C 5.864743 5.297518 6.688170 13.827660 6.123238 31 C 4.876345 4.788326 5.350249 12.582651 5.378706 32 H 2.098565 2.150842 6.344196 9.674596 1.080385 33 H 3.230979 2.148501 6.123957 12.272605 3.147721 34 H 3.130892 4.877384 2.023058 8.196996 4.237158 35 H 5.105589 6.117024 3.321581 10.946898 6.145492 36 H 6.932586 8.954710 3.349821 7.703173 8.239644 37 H 6.911651 9.119064 4.066200 5.637298 8.128143 38 H 8.099657 10.338015 5.836168 3.483492 9.153880 39 H 6.624468 8.674255 4.894678 3.489132 7.477871 40 H 5.119018 7.192637 2.519459 5.651796 6.197685 41 H 4.123092 4.345934 5.001588 10.847174 4.440246 42 H 7.042409 6.034598 8.308235 15.017956 6.986518 43 H 6.661945 5.989363 7.432220 14.714602 6.902750 44 H 3.259392 3.979993 4.039779 10.911129 4.128402 45 H 2.504562 4.191965 2.723091 9.139593 3.742409 46 H 5.560762 6.838815 2.974282 9.622581 6.552440 47 H 6.609013 7.846259 3.468891 10.533228 7.683286 48 H 6.028159 6.827840 4.174218 11.317466 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758566 2.549907 1.560318 0.000000 15 C 5.822710 3.914669 2.549686 1.534522 0.000000 16 C 5.430863 2.956589 2.519847 1.506411 2.483349 17 C 7.213114 4.763309 4.814471 3.913881 4.678578 18 C 6.663060 4.352662 4.273817 3.671170 4.347919 19 C 10.375027 8.932750 8.948893 8.928044 9.261659 20 C 7.379223 5.329544 5.293730 4.938769 5.480230 21 C 8.365596 6.359012 6.528079 6.144451 6.770240 22 C 9.247332 7.439736 7.599389 7.344418 7.884469 23 C 9.247079 7.634390 7.638519 7.541369 7.924487 24 C 8.364095 6.803411 6.618814 6.603727 6.863846 25 C 7.384401 5.606215 5.361140 5.240571 5.552989 26 C 3.205698 2.504700 1.524033 2.531524 3.010246 27 C 3.563767 3.561937 2.535709 3.626290 3.682866 28 C 4.199998 4.691983 3.806509 4.772757 4.695399 29 C 4.524830 5.047550 4.346576 5.123208 5.149167 30 C 4.242785 4.364585 3.842772 4.415542 4.690388 31 C 3.589834 3.090094 2.554055 3.111796 3.649900 32 H 3.129051 4.453273 5.177145 6.603829 7.549706 33 H 1.081621 2.862441 3.524229 4.819366 5.837318 34 H 4.268236 2.617542 1.931585 2.542243 3.114022 35 H 4.899232 2.769260 2.166084 1.093398 2.161027 36 H 8.139318 5.721704 5.872904 4.949941 5.678930 37 H 8.602081 6.501550 6.806649 6.302921 7.046979 38 H 10.085890 8.298501 8.558904 8.276391 8.866778 39 H 8.617487 7.270671 6.970683 7.085673 7.207275 40 H 6.831013 5.126535 4.649516 4.615093 4.773643 41 H 3.850618 3.808928 2.735910 3.877730 3.826518 42 H 5.347971 6.092029 5.429414 6.175793 6.119889 43 H 4.909742 5.041606 4.687471 5.084968 5.407200 44 H 2.750825 1.091679 2.187204 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760031 4.183186 46 H 5.977161 4.191800 2.764450 2.162653 1.091702 47 H 6.787796 4.714123 3.502572 2.171484 1.092275 48 H 5.787796 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026663 2.502290 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399727 26 C 3.861527 6.237667 5.764881 10.338650 6.787228 27 C 4.890997 7.260243 6.598828 10.626967 7.436418 28 C 6.141500 8.544423 7.948745 11.976806 8.818226 29 C 6.575619 8.973486 8.566964 12.993199 9.585394 30 C 5.852705 8.172980 7.947435 12.766194 9.097029 31 C 4.503402 6.807085 6.584408 11.502310 7.754229 32 H 6.765165 7.987397 7.079928 8.921721 7.171897 33 H 5.695442 7.607654 7.195564 11.282175 8.062641 34 H 2.528594 4.285030 3.268251 7.144373 3.860614 35 H 2.120205 4.255056 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817166 2.738429 2.724065 4.589790 2.159492 38 H 6.862799 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672975 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354900 9.899634 7.007738 42 H 7.641419 10.040513 9.645606 14.019815 10.659514 43 H 6.483964 8.708273 8.626724 13.635178 9.850060 44 H 3.354164 5.081527 4.947942 9.821581 6.066601 45 H 2.562934 3.917208 3.497391 8.054348 4.422367 46 H 2.755918 4.794822 4.180328 8.563314 5.076343 47 H 2.696834 4.495068 4.398514 9.429369 5.584018 48 H 3.437352 5.711758 5.402550 10.237549 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043967 9.095295 9.064663 7.974350 6.757404 27 C 8.753688 9.675557 9.449545 8.246412 7.150944 28 C 10.135472 11.061961 10.819599 9.598914 8.523085 29 C 10.860851 11.886309 11.773405 10.611642 9.455968 30 C 10.304100 11.426243 11.474094 10.408338 9.168037 31 C 8.939526 10.082254 10.184393 9.166573 7.897621 32 H 7.961452 8.409799 8.122338 7.342237 6.833021 33 H 9.074338 10.042588 10.102569 9.204868 8.143745 34 H 5.179015 6.061206 5.892631 4.777454 3.602355 35 H 6.795756 8.068046 8.396393 7.547402 6.171042 36 H 2.926241 4.245354 5.259350 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346641 9.153976 8.794087 7.535914 6.541455 42 H 11.940590 12.956667 12.818196 11.637411 10.501602 43 H 11.006184 12.180320 12.314502 11.298486 10.026349 44 H 7.009796 8.170409 8.493585 7.737336 6.503337 45 H 5.354441 6.448456 6.740271 6.029070 4.845188 46 H 6.433723 7.419215 7.289197 6.132019 4.900382 47 H 6.785131 7.937614 8.078442 7.110134 5.798175 48 H 7.830431 8.931639 8.923150 7.811614 6.529222 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489727 6.288521 7.070879 7.125298 33 H 3.023674 3.474717 3.842819 3.850813 3.438830 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739617 4.020368 4.968546 5.018163 4.061893 36 H 7.288557 8.333955 9.611409 10.006650 9.159539 37 H 8.325735 9.173667 10.536556 11.145111 10.464825 38 H 10.067702 10.692649 12.078846 12.871379 12.364734 39 H 8.216014 8.306844 9.612547 10.720274 10.656638 40 H 5.950263 6.228687 7.581898 8.567278 8.372377 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894572 4.944685 4.015151 45 H 3.456324 4.470864 5.686729 6.108035 5.410788 46 H 3.350504 3.703019 4.814130 5.530163 5.300870 47 H 4.011210 4.738133 5.668120 6.001983 5.446026 48 H 2.670073 3.182464 3.949128 4.294578 3.925161 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992462 4.162024 0.000000 34 H 4.436631 4.862882 4.853639 0.000000 35 H 2.791645 7.124065 4.752215 3.541857 0.000000 36 H 7.798269 8.806772 8.537931 5.323976 5.198299 37 H 9.082748 8.425473 9.242987 5.706001 6.799966 38 H 11.007763 9.174116 10.884066 7.083637 8.937506 39 H 9.486302 7.381379 9.486310 5.055305 8.092462 40 H 7.157373 6.448737 7.553598 2.814702 5.629191 41 H 3.371398 5.128041 4.042765 3.179071 4.515193 42 H 3.388392 7.834745 4.611947 6.934998 6.025917 43 H 2.133653 7.924416 3.976071 6.558098 4.528855 44 H 2.785120 5.162858 2.717449 3.615222 2.595563 45 H 4.093634 4.587896 3.808335 2.507210 3.089912 46 H 4.294060 7.284422 6.152551 2.665242 3.062199 47 H 4.448213 8.523815 6.767989 3.942089 2.518464 48 H 3.120809 7.771668 5.644172 3.757208 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879630 10.194096 7.491492 5.571820 42 H 11.069001 12.228253 13.945834 11.707586 9.593805 43 H 9.642451 11.080579 13.085177 11.601538 9.275525 44 H 5.970046 7.005036 8.972201 8.267499 6.075629 45 H 4.825228 5.458136 7.269052 6.604352 4.537461 46 H 5.807190 6.869185 8.447692 6.360238 4.012929 47 H 5.387690 6.975031 8.873105 7.526457 5.129210 48 H 6.709984 8.108906 9.924247 8.078611 5.685045 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941252 4.488304 0.000000 45 H 4.550865 7.162897 6.057592 1.779488 0.000000 46 H 3.532094 6.495032 6.137275 4.755936 4.368284 47 H 4.903766 6.924693 6.030569 4.929583 4.843699 48 H 3.521079 5.198996 4.637162 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2246343567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000029 0.000009 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3099 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2960 2759. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000004413 -0.000002092 2 9 -0.000001400 -0.000001837 -0.000000500 3 9 0.000001760 0.000004387 0.000001671 4 8 0.000000689 0.000001326 0.000000423 5 7 -0.000002773 0.000000821 0.000001811 6 7 -0.000003194 0.000002125 0.000001683 7 7 -0.000004118 0.000003605 0.000003064 8 7 0.000000784 -0.000001142 -0.000001019 9 7 0.000001234 0.000001593 0.000000361 10 6 -0.000003834 0.000002971 0.000002586 11 6 -0.000003381 0.000001740 0.000001791 12 6 -0.000001927 -0.000000098 0.000000500 13 6 0.000000105 -0.000000117 0.000000112 14 6 0.000000874 -0.000001502 -0.000001038 15 6 0.000002911 -0.000001275 -0.000001421 16 6 0.000000656 -0.000002395 -0.000001308 17 6 -0.000000099 -0.000004026 -0.000001915 18 6 0.000000414 -0.000002141 -0.000001268 19 6 0.000000983 0.000001115 0.000000072 20 6 0.000000609 -0.000001418 -0.000000880 21 6 -0.000000111 -0.000002311 -0.000000830 22 6 0.000000040 -0.000001454 -0.000000755 23 6 0.000001026 0.000000103 -0.000000166 24 6 0.000001667 0.000000988 0.000000066 25 6 0.000001658 0.000000163 -0.000000396 26 6 0.000000366 0.000000565 0.000000395 27 6 0.000001060 0.000002246 0.000000733 28 6 0.000001332 0.000002802 0.000000827 29 6 0.000000580 0.000001766 0.000000790 30 6 -0.000000192 0.000000279 0.000000024 31 6 -0.000000381 -0.000000313 -0.000000110 32 1 -0.000004113 0.000004271 0.000003304 33 1 -0.000003621 0.000001378 0.000001624 34 1 0.000000760 0.000000910 0.000000133 35 1 0.000000252 -0.000002548 -0.000001317 36 1 -0.000000247 -0.000004966 -0.000002359 37 1 -0.000000887 -0.000003483 -0.000001422 38 1 -0.000000573 -0.000002081 -0.000000879 39 1 0.000002378 0.000002238 0.000000348 40 1 0.000002092 0.000000804 -0.000000264 41 1 0.000001500 0.000003046 0.000001070 42 1 0.000000697 0.000002312 0.000000957 43 1 -0.000000793 -0.000000580 -0.000000042 44 1 -0.000002691 -0.000001286 0.000000192 45 1 -0.000002224 -0.000000888 0.000000191 46 1 0.000003459 -0.000000202 -0.000001173 47 1 0.000003544 -0.000002293 -0.000002190 48 1 0.000003148 -0.000000785 -0.000001381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000101 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -4.55D-11 DEPred=-1.62D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.59422614D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 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2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.042883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964143 7.929855 6.648854 2 9 0 -2.037565 10.789955 2.893234 3 9 0 2.327125 9.578266 -0.075649 4 8 0 1.106909 8.410583 4.411563 5 7 0 1.141281 11.148650 5.065998 6 7 0 2.166219 10.869277 5.895509 7 7 0 2.746666 12.497934 4.439411 8 7 0 -0.478322 7.356355 6.487920 9 7 0 3.707295 4.247117 12.059661 10 6 0 3.101897 11.703051 5.483607 11 6 0 1.508049 12.114884 4.202009 12 6 0 -0.087001 10.386180 5.128834 13 6 0 -0.047954 9.169274 4.169091 14 6 0 -1.328005 8.296904 4.356262 15 6 0 -1.292914 7.067539 3.438554 16 6 0 -1.457420 7.850992 5.789332 17 6 0 -2.195873 7.247584 8.025622 18 6 0 -0.874426 7.014050 7.765963 19 6 0 2.936650 4.718755 11.336206 20 6 0 0.109127 6.433438 8.698337 21 6 0 -0.140627 6.390714 10.075606 22 6 0 0.781061 5.827108 10.943559 23 6 0 1.976468 5.303360 10.438323 24 6 0 2.241991 5.350278 9.066019 25 6 0 1.311273 5.912935 8.205227 26 6 0 0.046128 9.669478 2.732559 27 6 0 1.161502 9.374751 1.949899 28 6 0 1.245189 9.874592 0.659130 29 6 0 0.256636 10.669366 0.100962 30 6 0 -0.860703 10.970379 0.873281 31 6 0 -0.943754 10.468670 2.161029 32 1 0 4.072748 11.744195 5.955823 33 1 0 0.845929 12.498894 3.437785 34 1 0 1.017185 8.018940 5.297465 35 1 0 -2.197845 8.911717 4.109481 36 1 0 -2.752789 7.038111 8.926530 37 1 0 -1.053563 6.817850 10.477041 38 1 0 0.587979 5.796991 12.009899 39 1 0 3.171719 4.944747 8.683196 40 1 0 1.506398 5.947888 7.139679 41 1 0 1.959968 8.766574 2.354903 42 1 0 0.366801 11.039895 -0.910997 43 1 0 -1.666932 11.587410 0.494322 44 1 0 -0.928720 11.038046 4.887290 45 1 0 -0.183383 10.043582 6.160903 46 1 0 -0.398700 6.477211 3.647618 47 1 0 -2.175121 6.444829 3.602898 48 1 0 -1.273793 7.373854 2.390215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810760 0.000000 3 F 8.713996 5.415992 0.000000 4 O 4.670122 4.225453 4.794526 0.000000 5 N 5.451659 3.867122 5.505349 2.815400 0.000000 6 N 5.960566 5.166406 6.111246 3.060949 1.347826 7 N 7.639525 5.310059 5.393166 4.404091 2.188708 8 N 2.556190 5.209857 7.475818 2.817022 4.361935 9 N 9.345987 12.642608 13.326356 9.087896 10.155141 10 C 7.238208 5.827336 6.001692 3.996198 2.079849 11 C 6.595607 4.004960 5.040205 3.731846 1.347073 12 C 4.077002 2.994268 5.793735 2.417205 1.447061 13 C 4.023624 2.865828 4.881197 1.402894 2.477227 14 C 2.840361 2.976446 5.885890 2.438193 3.838431 15 C 3.720568 3.835135 5.635429 2.917133 5.022882 16 C 1.736437 4.166708 7.190567 2.964317 4.260399 17 C 1.717912 6.238178 9.566618 5.032132 5.925731 18 C 2.540383 6.273264 8.849633 4.138598 5.333648 19 C 8.191568 11.527622 12.418406 8.057806 9.158734 20 C 3.985553 7.568801 9.580829 4.825050 6.040898 21 C 4.699343 8.633549 10.922374 6.141465 7.026906 22 C 6.073927 9.868244 11.742421 7.031891 7.936894 23 C 6.757824 10.155962 11.355236 6.836140 7.982908 24 C 6.292911 9.274047 10.072399 5.684878 7.129715 25 C 4.976891 7.950932 9.112602 4.546636 6.107075 26 C 5.236926 2.371301 3.619019 2.351409 2.971910 27 C 6.417855 3.623081 2.345834 2.644313 3.585694 28 C 7.574779 4.074995 1.341005 4.030284 4.588519 29 C 7.794436 3.615893 2.347044 4.940278 5.065955 30 C 6.857587 2.344731 3.605648 4.789936 4.649580 31 C 5.537882 1.354906 4.061305 3.675030 3.639862 32 H 8.034135 6.901156 6.642070 4.721642 3.120891 33 H 6.760454 3.395813 4.802939 4.210776 2.135760 34 H 4.205373 4.773924 5.746111 0.972757 3.140710 35 H 2.828372 2.243373 6.199593 3.356157 4.131411 36 H 2.455134 7.140626 10.644113 6.096382 6.853030 37 H 4.420621 8.617425 11.419642 6.632832 7.269976 38 H 6.775506 10.720856 12.782141 8.052010 8.784313 39 H 7.120268 9.737903 9.944858 5.875569 7.462922 40 H 4.914758 7.351026 8.118755 3.696901 5.610827 41 H 6.586728 4.512665 2.588674 2.254837 3.700618 42 H 8.827168 4.507285 2.583996 5.982532 6.027945 43 H 7.275901 2.555011 4.507107 5.755971 5.383196 44 H 4.111801 2.295070 6.112466 3.357627 2.080643 45 H 3.526836 3.830499 6.738972 2.718773 2.043214 46 H 4.207029 4.674905 5.559620 2.566788 5.119149 47 H 3.479325 4.404846 6.604571 3.910223 5.938444 48 H 4.615456 3.536400 4.889430 3.290653 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436797 6.405683 0.000000 9 N 9.177401 11.272400 7.630927 0.000000 10 C 1.319218 1.359549 5.720173 9.960017 0.000000 11 C 2.202878 1.318052 5.640448 11.334952 2.086254 12 C 2.428616 3.600623 3.343663 10.006055 3.468297 13 C 3.282239 4.354648 2.974703 10.029487 4.250828 14 C 4.603910 5.853077 2.480031 10.054718 5.700594 15 C 5.696968 6.841719 3.169480 10.357623 6.707054 16 C 4.717211 6.410203 1.300509 8.887025 5.976554 17 C 6.056557 8.053309 2.307886 7.753944 7.374238 18 C 5.254226 7.365545 1.381111 6.861773 6.557974 19 C 8.247646 10.397957 6.490366 1.157463 9.113759 20 C 5.635969 7.865951 2.466337 5.387514 6.860028 21 C 6.546165 8.797801 3.730683 4.830940 7.734426 22 C 7.268077 9.521947 4.876204 3.507834 8.350094 23 C 7.186974 9.399045 5.083943 2.596179 8.171404 24 C 6.365314 8.529313 4.251005 3.510836 7.343761 25 C 5.534533 7.720359 2.869714 4.834514 6.643718 26 C 3.992312 4.266898 4.441657 11.393022 4.587091 27 C 4.337154 4.297056 5.230352 11.618131 4.655449 28 C 5.409007 4.840132 6.579270 12.950001 5.483266 29 C 6.104363 5.325979 7.232526 14.005813 6.175507 30 C 5.864746 5.297529 6.688165 13.827651 6.123243 31 C 4.876347 4.788334 5.350244 12.582642 5.378709 32 H 2.098565 2.150842 6.344171 9.674532 1.080385 33 H 3.230979 2.148501 6.123942 12.272570 3.147721 34 H 3.130872 4.877372 2.023053 8.196989 4.237139 35 H 5.105584 6.117025 3.321578 10.946896 6.145489 36 H 6.932644 8.954771 3.349820 7.703170 8.239704 37 H 6.911693 9.119105 4.066200 5.637297 8.128187 38 H 8.099672 10.338030 5.836169 3.483492 9.153896 39 H 6.624371 8.674159 4.894680 3.489132 7.477762 40 H 5.118925 7.192553 2.519461 5.651795 6.197587 41 H 4.123080 4.345931 5.001580 10.847163 4.440235 42 H 7.042411 6.034609 8.308229 15.017946 6.986522 43 H 6.661951 5.989377 7.432216 14.714594 6.902758 44 H 3.259392 3.979992 4.039768 10.911107 4.128402 45 H 2.504563 4.191965 2.723072 9.139569 3.742410 46 H 5.560762 6.838814 2.974315 9.622628 6.552438 47 H 6.609012 7.846262 3.468912 10.533260 7.683285 48 H 6.028163 6.827847 4.174238 11.317504 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822710 3.914671 2.549686 1.534522 0.000000 16 C 5.430872 2.956600 2.519850 1.506411 2.483348 17 C 7.213159 4.763350 4.814486 3.913881 4.678562 18 C 6.663067 4.352671 4.273820 3.671172 4.347926 19 C 10.374989 8.932729 8.948884 8.928048 9.261691 20 C 7.379213 5.329539 5.293727 4.938772 5.480248 21 C 8.365608 6.359023 6.528086 6.144454 6.770252 22 C 9.247332 7.439738 7.599392 7.344422 7.884488 23 C 9.247048 7.634372 7.638511 7.541373 7.924516 24 C 8.364040 6.803377 6.618797 6.603732 6.863883 25 C 7.384352 5.606183 5.361123 5.240575 5.553024 26 C 3.205699 2.504699 1.524034 2.531524 3.010240 27 C 3.563765 3.561934 2.535709 3.626291 3.682863 28 C 4.199999 4.691983 3.806509 4.772757 4.695392 29 C 4.524836 5.047552 4.346576 5.123207 5.149154 30 C 4.242794 4.364588 3.842773 4.415540 4.690372 31 C 3.589840 3.090096 2.554056 3.111795 3.649887 32 H 3.129051 4.453272 5.177144 6.603828 7.549708 33 H 1.081621 2.862440 3.524231 4.819368 5.837316 34 H 4.268224 2.617535 1.931584 2.542251 3.114044 35 H 4.899233 2.769256 2.166084 1.093398 2.161027 36 H 8.139377 5.721755 5.872922 4.949941 5.678906 37 H 8.602120 6.501580 6.806665 6.302924 7.046981 38 H 10.085904 8.298513 8.558912 8.276395 8.866792 39 H 8.617407 7.270622 6.970658 7.085677 7.207320 40 H 6.830941 5.126486 4.649487 4.615097 4.773687 41 H 3.850612 3.808923 2.735908 3.877731 3.826521 42 H 5.347979 6.092031 5.429414 6.175791 6.119874 43 H 4.909753 5.041611 4.687473 5.084967 5.407183 44 H 2.750824 1.091679 2.187205 2.820510 4.242216 45 H 3.314890 1.091709 2.179466 2.760031 4.183190 46 H 5.977156 4.191801 2.764446 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787798 4.240592 2.809024 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722122 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538582 4.937289 3.764351 2.456649 2.420234 25 C 4.154308 3.756809 2.486501 3.724372 1.399728 26 C 3.861529 6.237680 5.764882 10.338642 6.787225 27 C 4.890996 7.260249 6.598827 10.626957 7.436413 28 C 6.141500 8.544429 7.948744 11.976796 8.818221 29 C 6.575620 8.973496 8.566964 12.993189 9.585390 30 C 5.852709 8.172996 7.947439 12.766186 9.097027 31 C 4.503407 6.807103 6.584413 11.502302 7.754228 32 H 6.765169 7.987440 7.079930 8.921662 7.171877 33 H 5.695452 7.607697 7.195572 11.282142 8.062632 34 H 2.528599 4.285040 3.268253 7.144366 3.860611 35 H 2.120204 4.255056 4.326944 9.806607 5.702770 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738430 2.724065 4.589789 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184629 5.877627 4.636229 2.672974 3.405275 40 H 3.772196 4.022551 2.682771 4.600786 2.148847 41 H 4.930733 7.192732 6.354896 9.899624 7.007731 42 H 7.641420 10.040522 9.645606 14.019805 10.659510 43 H 6.483968 8.708292 8.626729 13.635170 9.850060 44 H 3.354178 5.081575 4.947954 9.821560 6.066599 45 H 2.562945 3.917257 3.497403 8.054326 4.422361 46 H 2.755922 4.794812 4.180345 8.563360 5.076374 47 H 2.696828 4.495033 4.398514 9.429400 5.584032 48 H 3.437351 5.711741 5.402557 10.237585 6.526045 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043973 9.095298 9.064656 7.974334 6.757388 27 C 8.753693 9.675559 9.449537 8.246393 7.150925 28 C 10.135477 11.061963 10.819591 9.598896 8.523067 29 C 10.860857 11.886312 11.773397 10.611624 9.455951 30 C 10.304107 11.426247 11.474087 10.408323 9.168023 31 C 8.939534 10.082258 10.184386 9.166558 7.897607 32 H 7.961464 8.409795 8.122288 7.342150 6.832946 33 H 9.074349 10.042588 10.102542 9.204820 8.143703 34 H 5.179023 6.061210 5.892624 4.777436 3.602336 35 H 6.795753 8.068043 8.396391 7.547401 6.171041 36 H 2.926241 4.245354 5.259349 5.274093 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153977 8.794078 7.535893 6.541433 42 H 11.940595 12.956669 12.818188 11.637393 10.501585 43 H 11.006192 12.180325 12.314496 11.298472 10.026337 44 H 7.009808 8.170412 8.493569 7.737305 6.503310 45 H 5.354454 6.448458 6.740251 6.029033 4.845153 46 H 6.433748 7.419248 7.289241 6.132071 4.900431 47 H 6.785133 7.937625 8.078470 7.110176 5.798214 48 H 7.830445 8.931660 8.923183 7.811655 6.529259 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489721 6.288518 7.070882 7.125304 33 H 3.023676 3.474717 3.842823 3.850822 3.438841 34 H 3.200932 3.614589 5.000958 5.882758 5.640112 35 H 2.739622 4.020374 4.968554 5.018170 4.061899 36 H 7.288573 8.333963 9.611417 10.006663 9.159560 37 H 8.325749 9.173681 10.536570 11.145126 10.464841 38 H 10.067710 10.692656 12.078853 12.871387 12.364743 39 H 8.215989 8.306817 9.612519 10.720248 10.656615 40 H 5.950237 6.228656 7.581869 8.567251 8.372355 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970371 4.894572 4.944687 4.015155 45 H 3.456323 4.470862 5.686728 6.108036 5.410791 46 H 3.350488 3.703002 4.814107 5.530135 5.300844 47 H 4.011209 4.738133 5.668118 6.001976 5.446017 48 H 2.670071 3.182472 3.949127 4.294565 3.925140 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862862 4.853630 0.000000 35 H 2.791650 7.124061 4.752217 3.541861 0.000000 36 H 7.798291 8.806832 8.537988 5.323987 5.198300 37 H 9.082764 8.425518 9.243022 5.706017 6.799962 38 H 11.007771 9.174132 10.884079 7.083646 8.937502 39 H 9.486280 7.381255 9.486241 5.055280 8.092462 40 H 7.157351 6.448631 7.553536 2.814665 5.629192 41 H 3.371397 5.128030 4.042762 3.179067 4.515199 42 H 3.388392 7.834749 4.611957 6.934996 6.025923 43 H 2.133654 7.924424 3.976085 6.558098 4.528860 44 H 2.785123 5.162857 2.717447 3.615217 2.595561 45 H 4.093636 4.587896 3.808334 2.507203 3.089904 46 H 4.294040 7.284421 6.152544 2.665268 3.062199 47 H 4.448207 8.523814 6.767991 3.942106 2.518468 48 H 3.120791 7.771676 5.644170 3.757236 2.484909 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879641 10.194102 7.491461 5.571785 42 H 11.069013 12.228267 13.945842 11.707559 9.593779 43 H 9.642476 11.080596 13.085186 11.601516 9.275505 44 H 5.970106 7.005067 8.972212 8.267454 6.075588 45 H 4.825287 5.458170 7.269064 6.604301 4.537409 46 H 5.807173 6.869200 8.447720 6.360298 4.012988 47 H 5.387646 6.975018 8.873109 7.526511 5.129264 48 H 6.709961 8.108909 9.924264 8.078660 5.685090 41 42 43 44 45 41 H 0.000000 42 H 4.286289 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462856 5.941255 4.488310 0.000000 45 H 4.550861 7.162898 6.057595 1.779487 0.000000 46 H 3.532083 6.495002 6.137248 4.755936 4.368291 47 H 4.903769 6.924684 6.030559 4.929586 4.843700 48 H 3.521097 5.198981 4.637135 4.447557 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368831 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242234213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000032 -0.000017 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 1514. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000004392 -0.000002171 2 9 -0.000001041 -0.000001919 -0.000000557 3 9 0.000002083 0.000004354 0.000001406 4 8 0.000000733 0.000001074 0.000000574 5 7 -0.000002971 0.000001466 0.000001182 6 7 -0.000002689 0.000001747 0.000001838 7 7 -0.000003990 0.000002555 0.000002400 8 7 0.000000667 -0.000001476 -0.000000928 9 7 0.000001145 0.000001712 0.000000269 10 6 -0.000003923 0.000003811 0.000003200 11 6 -0.000003885 0.000002062 0.000002415 12 6 -0.000001956 -0.000000835 0.000000268 13 6 -0.000000306 0.000000400 -0.000000030 14 6 0.000001283 -0.000001571 -0.000000968 15 6 0.000002973 -0.000001150 -0.000001360 16 6 0.000000484 -0.000002192 -0.000001172 17 6 0.000000054 -0.000003819 -0.000001789 18 6 0.000000504 -0.000002352 -0.000001349 19 6 0.000001318 0.000000819 0.000000430 20 6 0.000000625 -0.000001446 -0.000000804 21 6 -0.000000101 -0.000002230 -0.000001263 22 6 0.000000059 -0.000001457 -0.000000841 23 6 0.000000881 0.000000192 -0.000000258 24 6 0.000001517 0.000001046 -0.000000086 25 6 0.000001458 0.000000159 -0.000000324 26 6 0.000000092 0.000000678 0.000000084 27 6 0.000001123 0.000002140 0.000000759 28 6 0.000000929 0.000002793 0.000001254 29 6 0.000000692 0.000001952 0.000000548 30 6 -0.000000244 0.000000154 0.000000360 31 6 -0.000000511 -0.000000377 0.000000002 32 1 -0.000004085 0.000004272 0.000003312 33 1 -0.000003464 0.000001384 0.000001751 34 1 0.000000668 0.000000897 0.000000135 35 1 0.000000277 -0.000002517 -0.000001400 36 1 -0.000000234 -0.000004885 -0.000002278 37 1 -0.000000914 -0.000003402 -0.000001392 38 1 -0.000000549 -0.000002042 -0.000000785 39 1 0.000002401 0.000002194 0.000000364 40 1 0.000002078 0.000000806 -0.000000258 41 1 0.000001488 0.000003104 0.000000995 42 1 0.000000683 0.000002321 0.000000932 43 1 -0.000000775 -0.000000601 -0.000000060 44 1 -0.000002690 -0.000001262 0.000000044 45 1 -0.000002204 -0.000000799 0.000000355 46 1 0.000003430 -0.000000177 -0.000001192 47 1 0.000003493 -0.000002343 -0.000002215 48 1 0.000003196 -0.000000846 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004885 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000092 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -5.00D-12 DEPred=-4.04D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.29274160D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584582D-03 Quartic linear search produced a step of -0.48042. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 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1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 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-3.10695 0.00000 0.00000 -0.00000 0.00000 -3.10695 D102 0.02440 0.00000 0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 -0.00000 0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.437137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964131 7.929888 6.648864 2 9 0 -2.037567 10.789947 2.893231 3 9 0 2.327128 9.578271 -0.075650 4 8 0 1.106915 8.410590 4.411566 5 7 0 1.141270 11.148660 5.065999 6 7 0 2.166210 10.869293 5.895509 7 7 0 2.746649 12.497952 4.439410 8 7 0 -0.478320 7.356347 6.487917 9 7 0 3.707283 4.247083 12.059653 10 6 0 3.101883 11.703072 5.483608 11 6 0 1.508032 12.114897 4.202010 12 6 0 -0.087007 10.386182 5.128832 13 6 0 -0.047951 9.169275 4.169090 14 6 0 -1.327997 8.296898 4.356261 15 6 0 -1.292894 7.067528 3.438560 16 6 0 -1.457415 7.850995 5.789333 17 6 0 -2.195862 7.247617 8.025632 18 6 0 -0.874422 7.014058 7.765966 19 6 0 2.936641 4.718728 11.336201 20 6 0 0.109128 6.433437 8.698338 21 6 0 -0.140618 6.390726 10.075608 22 6 0 0.781066 5.827111 10.943560 23 6 0 1.976462 5.303342 10.438320 24 6 0 2.241977 5.350247 9.066014 25 6 0 1.311263 5.912913 8.205224 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161506 9.374753 1.949898 28 6 0 1.245190 9.874593 0.659129 29 6 0 0.256635 10.669363 0.100959 30 6 0 -0.860706 10.970373 0.873278 31 6 0 -0.943755 10.468665 2.161026 32 1 0 4.072734 11.744222 5.955823 33 1 0 0.845910 12.498905 3.437787 34 1 0 1.017188 8.018941 5.297465 35 1 0 -2.197840 8.911705 4.109471 36 1 0 -2.752776 7.038161 8.926545 37 1 0 -1.053546 6.817879 10.477046 38 1 0 0.587990 5.797004 12.009900 39 1 0 3.171696 4.944699 8.683189 40 1 0 1.506382 5.947856 7.139674 41 1 0 1.959974 8.766580 2.354903 42 1 0 0.366799 11.039892 -0.911001 43 1 0 -1.666937 11.587400 0.494317 44 1 0 -0.928730 11.038042 4.887285 45 1 0 -0.183389 10.043585 6.160901 46 1 0 -0.398680 6.477204 3.647636 47 1 0 -2.175100 6.444817 3.602900 48 1 0 -1.273762 7.373836 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810742 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670117 4.225453 4.794528 0.000000 5 N 5.451630 3.867118 5.505355 2.815402 0.000000 6 N 5.960540 5.166402 6.111250 3.060949 1.347826 7 N 7.639496 5.310054 5.393172 4.404092 2.188708 8 N 2.556190 5.209859 7.475821 2.817026 4.361945 9 N 9.345986 12.642613 13.326364 9.087901 10.155166 10 C 7.238181 5.827332 6.001697 3.996199 2.079849 11 C 6.595577 4.004955 5.040215 3.731849 1.347073 12 C 4.076974 2.994265 5.793738 2.417205 1.447061 13 C 4.023613 2.865827 4.881198 1.402895 2.477228 14 C 2.840362 2.976447 5.885889 2.438192 3.838431 15 C 3.720584 3.835144 5.635429 2.917128 5.022883 16 C 1.736436 4.166704 7.190568 2.964317 4.260396 17 C 1.717912 6.238165 9.566617 5.032129 5.925709 18 C 2.540383 6.273260 8.849635 4.138598 5.333645 19 C 8.191568 11.527628 12.418414 8.057811 9.158756 20 C 3.985552 7.568801 9.580833 4.825052 6.040905 21 C 4.699343 8.633545 10.922374 6.141463 7.026903 22 C 6.073926 9.868243 11.742422 7.031890 7.936898 23 C 6.757824 10.155966 11.355243 6.836144 7.982927 24 C 6.292910 9.274054 10.072410 5.684888 7.129745 25 C 4.976891 7.950937 9.112612 4.546646 6.107101 26 C 5.236916 2.371300 3.619019 2.351410 2.971912 27 C 6.417849 3.623081 2.345834 2.644315 3.585699 28 C 7.574773 4.074994 1.341005 4.030286 4.588524 29 C 7.794428 3.615893 2.347044 4.940280 5.065958 30 C 6.857575 2.344731 3.605647 4.789937 4.649581 31 C 5.537869 1.354906 4.061305 3.675030 3.639862 32 H 8.034109 6.901152 6.642074 4.721643 3.120891 33 H 6.760424 3.395809 4.802952 4.210782 2.135760 34 H 4.205367 4.773923 5.746113 0.972757 3.140719 35 H 2.828370 2.243373 6.199587 3.356156 4.131413 36 H 2.455134 7.140610 10.644111 6.096377 6.853001 37 H 4.420620 8.617417 11.419637 6.632825 7.269960 38 H 6.775505 10.720853 12.782140 8.052006 8.784310 39 H 7.120267 9.737914 9.944875 5.875584 7.462963 40 H 4.914757 7.351034 8.118771 3.696919 5.610865 41 H 6.586726 4.512665 2.588674 2.254839 3.700625 42 H 8.827160 4.507285 2.583996 5.982534 6.027948 43 H 7.275887 2.555011 4.507107 5.755971 5.383195 44 H 4.111768 2.295065 6.112468 3.357627 2.080643 45 H 3.526804 3.830496 6.738974 2.718773 2.043214 46 H 4.207041 4.674915 5.559632 2.566786 5.119151 47 H 3.479354 4.404850 6.604568 3.910221 5.938444 48 H 4.615473 3.536415 4.889422 3.290643 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436809 6.405694 0.000000 9 N 9.177431 11.272434 7.630926 0.000000 10 C 1.319218 1.359549 5.720185 9.960053 0.000000 11 C 2.202878 1.318052 5.640459 11.334980 2.086254 12 C 2.428617 3.600622 3.343672 10.006071 3.468298 13 C 3.282239 4.354647 2.974708 10.029494 4.250828 14 C 4.603909 5.853076 2.480030 10.054716 5.700594 15 C 5.696965 6.841718 3.169467 10.357602 6.707053 16 C 4.717208 6.410199 1.300509 8.887025 5.976551 17 C 6.056537 8.053287 2.307886 7.753945 7.374217 18 C 5.254225 7.365542 1.381110 6.861773 6.557973 19 C 8.247675 10.397988 6.490366 1.157463 9.113793 20 C 5.635978 7.865960 2.466337 5.387514 6.860039 21 C 6.546162 8.797798 3.730682 4.830941 7.734424 22 C 7.268083 9.521953 4.876204 3.507834 8.350101 23 C 7.186998 9.399070 5.083942 2.596179 8.171432 24 C 6.365352 8.529352 4.251004 3.510836 7.343804 25 C 5.534566 7.720391 2.869713 4.834514 6.643754 26 C 3.992313 4.266898 4.441660 11.393029 4.587092 27 C 4.337157 4.297059 5.230355 11.618138 4.655453 28 C 5.409010 4.840136 6.579273 12.950009 5.483269 29 C 6.104364 5.325980 7.232529 14.005821 6.175508 30 C 5.864746 5.297528 6.688167 13.827658 6.123243 31 C 4.876346 4.788332 5.350247 12.582649 5.378708 32 H 2.098565 2.150842 6.344184 9.674574 1.080385 33 H 3.230979 2.148501 6.123952 12.272595 3.147721 34 H 3.130880 4.877379 2.023056 8.196994 4.237148 35 H 5.105587 6.117025 3.321580 10.946898 6.145490 36 H 6.932617 8.954741 3.349821 7.703171 8.239676 37 H 6.911676 9.119088 4.066200 5.637298 8.128169 38 H 8.099671 10.338029 5.836169 3.483492 9.153895 39 H 6.624422 8.674212 4.894679 3.489131 7.477820 40 H 5.118971 7.192597 2.519460 5.651795 6.197636 41 H 4.123085 4.345936 5.001584 10.847171 4.440241 42 H 7.042412 6.034610 8.308232 15.017954 6.986524 43 H 6.661949 5.989374 7.432217 14.714601 6.902756 44 H 3.259393 3.979992 4.039774 10.911123 4.128402 45 H 2.504564 4.191965 2.723082 9.139586 3.742411 46 H 5.560759 6.838817 2.974295 9.622599 6.552438 47 H 6.609011 7.846261 3.468901 10.533240 7.683285 48 H 6.028158 6.827844 4.174226 11.317480 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550320 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956594 2.519848 1.506411 2.483348 17 C 7.213137 4.763330 4.814479 3.913881 4.678569 18 C 6.663064 4.352667 4.273819 3.671171 4.347921 19 C 10.375015 8.932744 8.948891 8.928046 9.261672 20 C 7.379220 5.329543 5.293729 4.938770 5.480237 21 C 8.365605 6.359020 6.528084 6.144452 6.770244 22 C 9.247336 7.439740 7.599393 7.344420 7.884476 23 C 9.247069 7.634385 7.638517 7.541371 7.924499 24 C 8.364072 6.803396 6.618807 6.603729 6.863861 25 C 7.384379 5.606200 5.361132 5.240572 5.553004 26 C 3.205703 2.504700 1.524034 2.531523 3.010243 27 C 3.563773 3.561937 2.535709 3.626290 3.682863 28 C 4.200007 4.691984 3.806509 4.772756 4.695394 29 C 4.524841 5.047553 4.346576 5.123206 5.149159 30 C 4.242795 4.364588 3.842772 4.415540 4.690379 31 C 3.589841 3.090096 2.554055 3.111795 3.649893 32 H 3.129051 4.453272 5.177143 6.603828 7.549705 33 H 1.081621 2.862440 3.524234 4.819369 5.837322 34 H 4.268232 2.617539 1.931585 2.542247 3.114031 35 H 4.899234 2.769259 2.166084 1.093398 2.161027 36 H 8.139347 5.721730 5.872913 4.949941 5.678917 37 H 8.602102 6.501567 6.806658 6.302923 7.046978 38 H 10.085901 8.298511 8.558910 8.276393 8.866782 39 H 8.617452 7.270649 6.970671 7.085675 7.207294 40 H 6.830979 5.126511 4.649502 4.615094 4.773663 41 H 3.850622 3.808926 2.735909 3.877729 3.826518 42 H 5.347984 6.092032 5.429415 6.175790 6.119880 43 H 4.909752 5.041609 4.687472 5.084966 5.407191 44 H 2.750823 1.091679 2.187205 2.820509 4.242216 45 H 3.314890 1.091709 2.179466 2.760030 4.183187 46 H 5.977163 4.191800 2.764448 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787800 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724372 1.399728 26 C 3.861528 6.237674 5.764882 10.338648 6.787228 27 C 4.890996 7.260246 6.598828 10.626964 7.436416 28 C 6.141499 8.544426 7.948745 11.976804 8.818224 29 C 6.575619 8.973491 8.566964 12.993197 9.585393 30 C 5.852706 8.172987 7.947437 12.766192 9.097028 31 C 4.503404 6.807094 6.584411 11.502308 7.754229 32 H 6.765167 7.987420 7.079931 8.921701 7.171890 33 H 5.695449 7.607675 7.195569 11.282165 8.062639 34 H 2.528596 4.285036 3.268252 7.144371 3.860613 35 H 2.120205 4.255057 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772195 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192732 6.354898 9.899632 7.007735 42 H 7.641419 10.040517 9.645606 14.019813 10.659512 43 H 6.483965 8.708282 8.626726 13.635176 9.850060 44 H 3.354171 5.081552 4.947949 9.821575 6.066602 45 H 2.562939 3.917232 3.497398 8.054342 4.422366 46 H 2.755918 4.794815 4.180333 8.563331 5.076355 47 H 2.696831 4.495050 4.398513 9.429381 5.584023 48 H 3.437351 5.711749 5.402552 10.237563 6.526033 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064662 7.974343 6.757397 27 C 8.753691 9.675560 9.449543 8.246404 7.150935 28 C 10.135476 11.061963 10.819597 9.598906 8.523076 29 C 10.860855 11.886312 11.773403 10.611634 9.455960 30 C 10.304104 11.426247 11.474092 10.408332 9.168030 31 C 8.939531 10.082258 10.184391 9.166566 7.897614 32 H 7.961463 8.409804 8.122319 7.342198 6.832986 33 H 9.074346 10.042592 10.102561 9.204849 8.143728 34 H 5.179020 6.061209 5.892629 4.777446 3.602346 35 H 6.795755 8.068046 8.396393 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153979 8.794085 7.535905 6.541445 42 H 11.940594 12.956670 12.818194 11.637403 10.501594 43 H 11.006189 12.180324 12.314501 11.298480 10.026343 44 H 7.009805 8.170414 8.493581 7.737323 6.503325 45 H 5.354450 6.448461 6.740265 6.029054 4.845172 46 H 6.433731 7.419227 7.289214 6.132040 4.900402 47 H 6.785130 7.937617 8.078453 7.110152 5.798193 48 H 7.830436 8.931647 8.923163 7.811631 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489724 6.288520 7.070882 7.125303 33 H 3.023683 3.474728 3.842835 3.850830 3.438845 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018165 4.061895 36 H 7.288566 8.333959 9.611413 10.006656 9.159549 37 H 8.325743 9.173675 10.536564 11.145120 10.464834 38 H 10.067708 10.692655 12.078852 12.871386 12.364741 39 H 8.216002 8.306832 9.612534 10.720262 10.656627 40 H 5.950250 6.228671 7.581883 8.567264 8.372365 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350497 3.703011 4.814119 5.530150 5.300858 47 H 4.011209 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182465 3.949124 4.294569 3.925149 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862871 4.853639 0.000000 35 H 2.791647 7.124063 4.752218 3.541858 0.000000 36 H 7.798280 8.806804 8.537959 5.323982 5.198300 37 H 9.082758 8.425501 9.243006 5.706010 6.799965 38 H 11.007769 9.174132 10.884076 7.083644 8.937505 39 H 9.486292 7.381321 9.486282 5.055294 8.092462 40 H 7.157361 6.448684 7.553571 2.814683 5.629191 41 H 3.371398 5.128034 4.042774 3.179069 4.515195 42 H 3.388392 7.834750 4.611965 6.934998 6.025918 43 H 2.133653 7.924422 3.976085 6.558098 4.528856 44 H 2.785122 5.162858 2.717445 3.615220 2.595563 45 H 4.093635 4.587898 3.808333 2.507207 3.089908 46 H 4.294051 7.284419 6.152554 2.665253 3.062199 47 H 4.448209 8.523813 6.767994 3.942097 2.518465 48 H 3.120801 7.771668 5.644177 3.757219 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288177 4.957761 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879637 10.194101 7.491478 5.571803 42 H 11.069007 12.228261 13.945841 11.707574 9.593792 43 H 9.642463 11.080589 13.085183 11.601528 9.275515 44 H 5.970077 7.005054 8.972211 8.267479 6.075609 45 H 4.825258 5.458155 7.269062 6.604329 4.537435 46 H 5.807179 6.869189 8.447701 6.360263 4.012954 47 H 5.387668 6.975023 8.873105 7.526481 5.129235 48 H 6.709972 8.108906 9.924253 8.078631 5.685064 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488308 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532089 6.495017 6.137263 4.755936 4.368287 47 H 4.903766 6.924685 6.030561 4.929585 4.843699 48 H 3.521084 5.198986 4.637148 4.447560 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242065023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000022 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3084 757. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000004378 -0.000002121 2 9 -0.000001209 -0.000001894 -0.000000555 3 9 0.000001933 0.000004358 0.000001529 4 8 0.000000739 0.000001244 0.000000439 5 7 -0.000002863 0.000001122 0.000001487 6 7 -0.000003062 0.000002022 0.000001845 7 7 -0.000004139 0.000003282 0.000002849 8 7 0.000000800 -0.000001240 -0.000000843 9 7 0.000001210 0.000001691 0.000000376 10 6 -0.000003817 0.000003202 0.000002737 11 6 -0.000003494 0.000001779 0.000001953 12 6 -0.000001993 -0.000000388 0.000000461 13 6 0.000000029 0.000000123 0.000000020 14 6 0.000000921 -0.000001593 -0.000001057 15 6 0.000002931 -0.000001202 -0.000001433 16 6 0.000000587 -0.000002305 -0.000001243 17 6 -0.000000005 -0.000004005 -0.000001935 18 6 0.000000497 -0.000002237 -0.000001316 19 6 0.000001349 0.000000809 0.000000361 20 6 0.000000588 -0.000001435 -0.000000851 21 6 -0.000000156 -0.000002265 -0.000001089 22 6 -0.000000154 -0.000001390 -0.000000704 23 6 0.000000883 0.000000205 -0.000000286 24 6 0.000001689 0.000001028 -0.000000193 25 6 0.000001495 0.000000207 -0.000000389 26 6 0.000000221 0.000000655 0.000000280 27 6 0.000001044 0.000002213 0.000000761 28 6 0.000001187 0.000002791 0.000001030 29 6 0.000000546 0.000001862 0.000000718 30 6 -0.000000221 0.000000230 0.000000190 31 6 -0.000000403 -0.000000323 -0.000000043 32 1 -0.000004106 0.000004270 0.000003307 33 1 -0.000003562 0.000001341 0.000001691 34 1 0.000000712 0.000000904 0.000000179 35 1 0.000000283 -0.000002529 -0.000001339 36 1 -0.000000246 -0.000004940 -0.000002334 37 1 -0.000000889 -0.000003490 -0.000001405 38 1 -0.000000561 -0.000002092 -0.000000788 39 1 0.000002446 0.000002228 0.000000362 40 1 0.000002104 0.000000815 -0.000000234 41 1 0.000001505 0.000003041 0.000001035 42 1 0.000000701 0.000002327 0.000000931 43 1 -0.000000759 -0.000000580 -0.000000052 44 1 -0.000002669 -0.000001290 0.000000146 45 1 -0.000002223 -0.000000860 0.000000266 46 1 0.000003455 -0.000000204 -0.000001176 47 1 0.000003533 -0.000002306 -0.000002199 48 1 0.000003153 -0.000000805 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004940 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000083 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.50D-11 DEPred=-2.44D-11 R=-6.16D-01 Trust test=-6.16D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.22306119D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98738 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16388 -0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 -0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 -0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 -0.00000 0.00000 -0.00001 -0.00001 3.12136 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16886 0.00000 0.00000 -0.00001 -0.00001 1.16885 D6 -0.95556 -0.00000 0.00000 -0.00001 -0.00001 -0.95557 D7 -3.05166 0.00000 0.00000 -0.00001 -0.00001 -3.05167 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 -0.00000 -0.00000 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-3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.146645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964151 7.929833 6.648847 2 9 0 -2.037561 10.789966 2.893243 3 9 0 2.327114 9.578261 -0.075655 4 8 0 1.106906 8.410577 4.411559 5 7 0 1.141291 11.148642 5.065998 6 7 0 2.166228 10.869267 5.895510 7 7 0 2.746683 12.497917 4.439405 8 7 0 -0.478323 7.356360 6.487921 9 7 0 3.707300 4.247145 12.059672 10 6 0 3.101910 11.703035 5.483604 11 6 0 1.508063 12.114872 4.202005 12 6 0 -0.086995 10.386177 5.128836 13 6 0 -0.047954 9.169273 4.169091 14 6 0 -1.328008 8.296908 4.356263 15 6 0 -1.292925 7.067545 3.438551 16 6 0 -1.457422 7.850991 5.789331 17 6 0 -2.195880 7.247562 8.025614 18 6 0 -0.874429 7.014044 7.765961 19 6 0 2.936655 4.718776 11.336214 20 6 0 0.109125 6.433438 8.698337 21 6 0 -0.140639 6.390697 10.075603 22 6 0 0.781050 5.827098 10.943559 23 6 0 1.976470 5.303374 10.438328 24 6 0 2.242004 5.350309 9.066026 25 6 0 1.311284 5.912959 8.205232 26 6 0 0.046127 9.669478 2.732560 27 6 0 1.161497 9.374748 1.949895 28 6 0 1.245181 9.874590 0.659128 29 6 0 0.256631 10.669371 0.100964 30 6 0 -0.860704 10.970389 0.873287 31 6 0 -0.943753 10.468677 2.161034 32 1 0 4.072761 11.744176 5.955819 33 1 0 0.845944 12.498882 3.437781 34 1 0 1.017184 8.018936 5.297462 35 1 0 -2.197846 8.911725 4.109485 36 1 0 -2.752798 7.038079 8.926518 37 1 0 -1.053585 6.817815 10.477035 38 1 0 0.587960 5.796967 12.009897 39 1 0 3.171741 4.944797 8.683207 40 1 0 1.506418 5.947925 7.139685 41 1 0 1.959960 8.766565 2.354896 42 1 0 0.366795 11.039902 -0.910995 43 1 0 -1.666931 11.587424 0.494331 44 1 0 -0.928712 11.038047 4.887295 45 1 0 -0.183375 10.043578 6.160904 46 1 0 -0.398713 6.477212 3.647610 47 1 0 -2.175134 6.444839 3.602896 48 1 0 -1.273805 7.373863 2.390212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810768 0.000000 3 F 8.713996 5.415992 0.000000 4 O 4.670126 4.225452 4.794527 0.000000 5 N 5.451678 3.867119 5.505350 2.815399 0.000000 6 N 5.960585 5.166404 6.111252 3.060952 1.347826 7 N 7.639545 5.310056 5.393163 4.404087 2.188708 8 N 2.556190 5.209854 7.475818 2.817020 4.361928 9 N 9.345987 12.642601 13.326360 9.087895 10.155123 10 C 7.238227 5.827334 6.001695 3.996198 2.079849 11 C 6.595626 4.004957 5.040201 3.731841 1.347073 12 C 4.077020 2.994266 5.793736 2.417205 1.447061 13 C 4.023631 2.865828 4.881197 1.402894 2.477227 14 C 2.840361 2.976446 5.885889 2.438193 3.838431 15 C 3.720556 3.835135 5.635425 2.917134 5.022882 16 C 1.736437 4.166709 7.190566 2.964317 4.260402 17 C 1.717912 6.238183 9.566619 5.032136 5.925745 18 C 2.540383 6.273264 8.849634 4.138600 5.333650 19 C 8.191569 11.527616 12.418409 8.057805 9.158718 20 C 3.985553 7.568799 9.580831 4.825050 6.040894 21 C 4.699342 8.633549 10.922381 6.141472 7.026914 22 C 6.073926 9.868243 11.742428 7.031897 7.936896 23 C 6.757825 10.155956 11.355239 6.836139 7.982895 24 C 6.292912 9.274038 10.072396 5.684870 7.129688 25 C 4.976892 7.950924 9.112598 4.546627 6.107050 26 C 5.236931 2.371300 3.619019 2.351409 2.971909 27 C 6.417857 3.623081 2.345834 2.644313 3.585695 28 C 7.574780 4.074995 1.341005 4.030285 4.588520 29 C 7.794439 3.615893 2.347044 4.940278 5.065954 30 C 6.857591 2.344731 3.605648 4.789936 4.649579 31 C 5.537888 1.354906 4.061305 3.675030 3.639860 32 H 8.034154 6.901154 6.642075 4.721643 3.120891 33 H 6.760472 3.395808 4.802929 4.210770 2.135760 34 H 4.205378 4.773923 5.746112 0.972758 3.140707 35 H 2.828373 2.243374 6.199592 3.356157 4.131410 36 H 2.455134 7.140632 10.644114 6.096386 6.853048 37 H 4.420619 8.617430 11.419653 6.632844 7.269997 38 H 6.775505 10.720857 12.782152 8.052018 8.784322 39 H 7.120269 9.737891 9.944851 5.875556 7.462883 40 H 4.914760 7.351015 8.118745 3.696883 5.610789 41 H 6.586730 4.512665 2.588674 2.254837 3.700620 42 H 8.827170 4.507285 2.583996 5.982532 6.027945 43 H 7.275907 2.555011 4.507107 5.755971 5.383194 44 H 4.111821 2.295067 6.112467 3.357627 2.080643 45 H 3.526857 3.830497 6.738973 2.718773 2.043214 46 H 4.207018 4.674905 5.559617 2.566789 5.119150 47 H 3.479307 4.404846 6.604567 3.910224 5.938444 48 H 4.615446 3.536400 4.889426 3.290655 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436791 6.405675 0.000000 9 N 9.177380 11.272377 7.630928 0.000000 10 C 1.319218 1.359549 5.720166 9.959993 0.000000 11 C 2.202878 1.318052 5.640441 11.334932 2.086254 12 C 2.428616 3.600623 3.343657 10.006042 3.468297 13 C 3.282241 4.354645 2.974700 10.029484 4.250828 14 C 4.603911 5.853075 2.480032 10.054721 5.700594 15 C 5.696971 6.841716 3.169487 10.357637 6.707054 16 C 4.717213 6.410204 1.300509 8.887026 5.976556 17 C 6.056573 8.053325 2.307886 7.753945 7.374254 18 C 5.254229 7.365547 1.381111 6.861773 6.557977 19 C 8.247627 10.397936 6.490367 1.157463 9.113738 20 C 5.635964 7.865946 2.466337 5.387515 6.860023 21 C 6.546175 8.797811 3.730683 4.830940 7.734436 22 C 7.268080 9.521951 4.876205 3.507834 8.350098 23 C 7.186959 9.399029 5.083943 2.596179 8.171387 24 C 6.365282 8.529280 4.251005 3.510838 7.343726 25 C 5.534504 7.720329 2.869714 4.834515 6.643687 26 C 3.992314 4.266894 4.441655 11.393020 4.587091 27 C 4.337159 4.297052 5.230351 11.618132 4.655451 28 C 5.409011 4.840129 6.579269 12.950003 5.483267 29 C 6.104366 5.325975 7.232525 14.005813 6.175507 30 C 5.864747 5.297525 6.688163 13.827648 6.123242 31 C 4.876347 4.788330 5.350242 12.582638 5.378708 32 H 2.098565 2.150842 6.344164 9.674505 1.080385 33 H 3.230979 2.148501 6.123934 12.272551 3.147721 34 H 3.130871 4.877366 2.023052 8.196988 4.237135 35 H 5.105585 6.117024 3.321577 10.946896 6.145488 36 H 6.932664 8.954792 3.349820 7.703170 8.239725 37 H 6.911717 9.119132 4.066201 5.637297 8.128214 38 H 8.099684 10.338043 5.836170 3.483491 9.153910 39 H 6.624324 8.674108 4.894680 3.489133 7.477708 40 H 5.118880 7.192507 2.519461 5.651796 6.197539 41 H 4.123087 4.345929 5.001579 10.847167 4.440238 42 H 7.042413 6.034605 8.308228 15.017946 6.986522 43 H 6.661950 5.989373 7.432214 14.714590 6.902756 44 H 3.259391 3.979993 4.039761 10.911092 4.128402 45 H 2.504561 4.191965 2.723063 9.139554 3.742409 46 H 5.560766 6.838811 2.974324 9.622647 6.552439 47 H 6.609014 7.846259 3.468921 10.533278 7.683286 48 H 6.028166 6.827843 4.174245 11.317519 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822706 3.914671 2.549686 1.534522 0.000000 16 C 5.430873 2.956602 2.519851 1.506411 2.483348 17 C 7.213174 4.763363 4.814491 3.913881 4.678555 18 C 6.663069 4.352673 4.273821 3.671173 4.347928 19 C 10.374972 8.932717 8.948881 8.928051 9.261703 20 C 7.379208 5.329535 5.293726 4.938773 5.480255 21 C 8.365617 6.359028 6.528090 6.144455 6.770255 22 C 9.247335 7.439739 7.599395 7.344423 7.884493 23 C 9.247034 7.634362 7.638508 7.541375 7.924527 24 C 8.364011 6.803357 6.618789 6.603733 6.863898 25 C 7.384326 5.606164 5.361114 5.240576 5.553037 26 C 3.205694 2.504699 1.524033 2.531523 3.010239 27 C 3.563760 3.561935 2.535709 3.626290 3.682861 28 C 4.199994 4.691983 3.806509 4.772756 4.695389 29 C 4.524831 5.047552 4.346576 5.123206 5.149151 30 C 4.242789 4.364587 3.842772 4.415540 4.690371 31 C 3.589836 3.090095 2.554055 3.111795 3.649886 32 H 3.129051 4.453272 5.177144 6.603828 7.549709 33 H 1.081621 2.862440 3.524226 4.819364 5.837309 34 H 4.268217 2.617533 1.931584 2.542252 3.114048 35 H 4.899232 2.769256 2.166084 1.093398 2.161027 36 H 8.139397 5.721771 5.872928 4.949940 5.678898 37 H 8.602142 6.501595 6.806674 6.302926 7.046979 38 H 10.085915 8.298518 8.558918 8.276397 8.866796 39 H 8.617365 7.270594 6.970645 7.085679 7.207339 40 H 6.830901 5.126457 4.649472 4.615098 4.773706 41 H 3.850608 3.808925 2.735909 3.877729 3.826518 42 H 5.347974 6.092031 5.429414 6.175790 6.119872 43 H 4.909748 5.041609 4.687472 5.084966 5.407182 44 H 2.750826 1.091679 2.187206 2.820510 4.242216 45 H 3.314891 1.091709 2.179466 2.760031 4.183191 46 H 5.977153 4.191802 2.764446 2.162653 1.091702 47 H 6.787794 4.714124 3.502572 2.171484 1.092275 48 H 5.787793 4.240592 2.809024 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738643 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265627 1.438717 2.791342 24 C 5.538582 4.937290 3.764351 2.456650 2.420234 25 C 4.154309 3.756810 2.486502 3.724373 1.399728 26 C 3.861529 6.237683 5.764883 10.338640 6.787225 27 C 4.890996 7.260251 6.598828 10.626958 7.436414 28 C 6.141499 8.544431 7.948745 11.976797 8.818222 29 C 6.575619 8.973498 8.566965 12.993189 9.585391 30 C 5.852709 8.172999 7.947439 12.766183 9.097026 31 C 4.503407 6.807107 6.584413 11.502298 7.754227 32 H 6.765171 7.987456 7.079933 8.921638 7.171872 33 H 5.695452 7.607711 7.195573 11.282126 8.062627 34 H 2.528600 4.285044 3.268255 7.144365 3.860612 35 H 2.120204 4.255056 4.326943 9.806606 5.702770 36 H 3.490095 1.079662 2.208108 6.599672 2.933983 37 H 4.817168 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184630 5.877628 4.636230 2.672975 3.405275 40 H 3.772197 4.022553 2.682772 4.600786 2.148847 41 H 4.930733 7.192734 6.354897 9.899626 7.007733 42 H 7.641419 10.040524 9.645607 14.019805 10.659510 43 H 6.483969 8.708295 8.626729 13.635166 9.850059 44 H 3.354181 5.081588 4.947955 9.821547 6.066594 45 H 2.562948 3.917272 3.497404 8.054311 4.422356 46 H 2.755922 4.794806 4.180348 8.563376 5.076383 47 H 2.696827 4.495023 4.398515 9.429416 5.584039 48 H 3.437351 5.711736 5.402559 10.237598 6.526051 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043977 9.095302 9.064654 7.974327 6.757381 27 C 8.753699 9.675564 9.449537 8.246388 7.150920 28 C 10.135483 11.061968 10.819592 9.598891 8.523062 29 C 10.860861 11.886316 11.773397 10.611619 9.455946 30 C 10.304110 11.426249 11.474084 10.408316 9.168017 31 C 8.939537 10.082259 10.184383 9.166551 7.897600 32 H 7.961476 8.409799 8.122269 7.342111 6.832913 33 H 9.074357 10.042590 10.102529 9.204793 8.143679 34 H 5.179029 6.061215 5.892623 4.777429 3.602327 35 H 6.795752 8.068043 8.396390 7.547400 6.171040 36 H 2.926239 4.245352 5.259348 5.274094 4.278190 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346651 9.153984 8.794080 7.535889 6.541428 42 H 11.940600 12.956673 12.818188 11.637389 10.501581 43 H 11.006194 12.180325 12.314493 11.298465 10.026331 44 H 7.009811 8.170410 8.493558 7.737285 6.503292 45 H 5.354459 6.448458 6.740239 6.029010 4.845131 46 H 6.433754 7.419256 7.289256 6.132090 4.900448 47 H 6.785134 7.937630 8.078484 7.110196 5.798233 48 H 7.830448 8.931666 8.923194 7.811669 6.529271 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489725 6.288521 7.070883 7.125304 33 H 3.023668 3.474707 3.842813 3.850812 3.438832 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739622 4.020373 4.968553 5.018169 4.061899 36 H 7.288578 8.333966 9.611419 10.006666 9.159564 37 H 8.325758 9.173691 10.536580 11.145134 10.464848 38 H 10.067716 10.692665 12.078862 12.871394 12.364747 39 H 8.215978 8.306807 9.612510 10.720239 10.656605 40 H 5.950224 6.228644 7.581858 8.567241 8.372345 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456323 4.470862 5.686728 6.108036 5.410790 46 H 3.350487 3.702999 4.814103 5.530133 5.300843 47 H 4.011208 4.738130 5.668115 6.001973 5.446016 48 H 2.670070 3.182470 3.949124 4.294562 3.925138 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992462 4.162024 0.000000 34 H 4.436630 4.862860 4.853623 0.000000 35 H 2.791650 7.124061 4.752214 3.541861 0.000000 36 H 7.798296 8.806853 8.538006 5.323992 5.198300 37 H 9.082771 8.425548 9.243042 5.706028 6.799962 38 H 11.007775 9.174147 10.884088 7.083654 8.937501 39 H 9.486269 7.381195 9.486202 5.055267 8.092461 40 H 7.157340 6.448580 7.553500 2.814645 5.629192 41 H 3.371397 5.128035 4.042754 3.179068 4.515198 42 H 3.388391 7.834751 4.611947 6.934997 6.025923 43 H 2.133654 7.924423 3.976077 6.558097 4.528860 44 H 2.785122 5.162857 2.717450 3.615215 2.595560 45 H 4.093635 4.587896 3.808335 2.507200 3.089904 46 H 4.294039 7.284423 6.152536 2.665274 3.062199 47 H 4.448207 8.523815 6.767985 3.942110 2.518467 48 H 3.120790 7.771677 5.644161 3.757240 2.484909 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482343 0.000000 41 H 8.269460 8.879653 10.194113 7.491452 5.571772 42 H 11.069016 12.228276 13.945849 11.707551 9.593770 43 H 9.642480 11.080602 13.085189 11.601506 9.275496 44 H 5.970122 7.005080 8.972216 8.267428 6.075563 45 H 4.825306 5.458186 7.269069 6.604271 4.537377 46 H 5.807164 6.869201 8.447727 6.360321 4.013012 47 H 5.387633 6.975011 8.873111 7.526538 5.129291 48 H 6.709953 8.108909 9.924268 8.078678 5.685107 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941255 4.488308 0.000000 45 H 4.550862 7.162898 6.057594 1.779487 0.000000 46 H 3.532079 6.494999 6.137247 4.755936 4.368293 47 H 4.903766 6.924682 6.030558 4.929585 4.843701 48 H 3.521094 5.198978 4.637133 4.447556 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368830 0.0723257 0.0649612 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243117748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000026 -0.000016 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000004449 -0.000002172 2 9 -0.000001163 -0.000001872 -0.000000528 3 9 0.000001991 0.000004377 0.000001464 4 8 0.000000723 0.000001038 0.000000605 5 7 -0.000003082 0.000001344 0.000001273 6 7 -0.000002625 0.000001728 0.000001791 7 7 -0.000003976 0.000002530 0.000002507 8 7 0.000000659 -0.000001499 -0.000001027 9 7 0.000001134 0.000001700 0.000000201 10 6 -0.000003880 0.000003874 0.000003155 11 6 -0.000003904 0.000002078 0.000002436 12 6 -0.000001848 -0.000000774 0.000000197 13 6 -0.000000355 0.000000372 0.000000071 14 6 0.000001361 -0.000001593 -0.000000940 15 6 0.000002913 -0.000001120 -0.000001307 16 6 0.000000390 -0.000002202 -0.000001189 17 6 -0.000000040 -0.000003781 -0.000001725 18 6 0.000000484 -0.000002307 -0.000001350 19 6 0.000001234 0.000000878 0.000000458 20 6 0.000000639 -0.000001437 -0.000000795 21 6 -0.000000061 -0.000002277 -0.000001209 22 6 0.000000125 -0.000001447 -0.000000880 23 6 0.000000912 0.000000177 -0.000000262 24 6 0.000001448 0.000001069 -0.000000017 25 6 0.000001530 0.000000147 -0.000000309 26 6 0.000000156 0.000000622 0.000000071 27 6 0.000001183 0.000002124 0.000000735 28 6 0.000000942 0.000002812 0.000001186 29 6 0.000000761 0.000001918 0.000000529 30 6 -0.000000208 0.000000178 0.000000291 31 6 -0.000000517 -0.000000393 -0.000000050 32 1 -0.000004084 0.000004261 0.000003321 33 1 -0.000003482 0.000001428 0.000001689 34 1 0.000000692 0.000000919 0.000000101 35 1 0.000000274 -0.000002509 -0.000001408 36 1 -0.000000235 -0.000004898 -0.000002282 37 1 -0.000000916 -0.000003402 -0.000001387 38 1 -0.000000536 -0.000002053 -0.000000811 39 1 0.000002392 0.000002180 0.000000374 40 1 0.000002065 0.000000791 -0.000000282 41 1 0.000001469 0.000003128 0.000001006 42 1 0.000000687 0.000002310 0.000000965 43 1 -0.000000805 -0.000000596 -0.000000053 44 1 -0.000002742 -0.000001240 0.000000039 45 1 -0.000002194 -0.000000779 0.000000353 46 1 0.000003459 -0.000000172 -0.000001193 47 1 0.000003512 -0.000002343 -0.000002218 48 1 0.000003209 -0.000000842 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000099 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.77D-11 DEPred=-3.15D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.60944908D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584580D-03 Quartic linear search produced a step of -0.75103. Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.053739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964132 7.929883 6.648861 2 9 0 -2.037565 10.789954 2.893237 3 9 0 2.327119 9.578268 -0.075656 4 8 0 1.106915 8.410590 4.411563 5 7 0 1.141275 11.148657 5.065999 6 7 0 2.166215 10.869287 5.895508 7 7 0 2.746658 12.497943 4.439406 8 7 0 -0.478320 7.356348 6.487918 9 7 0 3.707284 4.247095 12.059660 10 6 0 3.101890 11.703063 5.483604 11 6 0 1.508039 12.114892 4.202008 12 6 0 -0.087004 10.386181 5.128832 13 6 0 -0.047951 9.169276 4.169089 14 6 0 -1.327997 8.296899 4.356261 15 6 0 -1.292893 7.067529 3.438561 16 6 0 -1.457414 7.850996 5.789332 17 6 0 -2.195865 7.247610 8.025629 18 6 0 -0.874423 7.014056 7.765965 19 6 0 2.936641 4.718736 11.336206 20 6 0 0.109126 6.433437 8.698338 21 6 0 -0.140626 6.390715 10.075607 22 6 0 0.781058 5.827103 10.943560 23 6 0 1.976462 5.303347 10.438323 24 6 0 2.241983 5.350263 9.066018 25 6 0 1.311268 5.912925 8.205227 26 6 0 0.046129 9.669479 2.732557 27 6 0 1.161501 9.374753 1.949894 28 6 0 1.245184 9.874593 0.659126 29 6 0 0.256629 10.669366 0.100959 30 6 0 -0.860708 10.970378 0.873281 31 6 0 -0.943756 10.468670 2.161029 32 1 0 4.072742 11.744209 5.955818 33 1 0 0.845917 12.498901 3.437786 34 1 0 1.017188 8.018940 5.297462 35 1 0 -2.197840 8.911705 4.109471 36 1 0 -2.752780 7.038151 8.926541 37 1 0 -1.053559 6.817858 10.477043 38 1 0 0.587977 5.796988 12.009900 39 1 0 3.171708 4.944726 8.683195 40 1 0 1.506393 5.947877 7.139679 41 1 0 1.959969 8.766577 2.354897 42 1 0 0.366791 11.039895 -0.911001 43 1 0 -1.666939 11.587408 0.494323 44 1 0 -0.928725 11.038044 4.887287 45 1 0 -0.183385 10.043584 6.160901 46 1 0 -0.398682 6.477202 3.647640 47 1 0 -2.175102 6.444820 3.602897 48 1 0 -1.273757 7.373837 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810743 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670119 4.225452 4.794529 0.000000 5 N 5.451635 3.867116 5.505358 2.815400 0.000000 6 N 5.960545 5.166401 6.111254 3.060947 1.347826 7 N 7.639501 5.310052 5.393172 4.404087 2.188708 8 N 2.556190 5.209859 7.475822 2.817028 4.361943 9 N 9.345987 12.642611 13.326371 9.087904 10.155159 10 C 7.238186 5.827330 6.001700 3.996195 2.079849 11 C 6.595582 4.004953 5.040215 3.731845 1.347073 12 C 4.076978 2.994263 5.793739 2.417205 1.447061 13 C 4.023615 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976449 5.885887 2.438192 3.838431 15 C 3.720581 3.835149 5.635425 2.917127 5.022882 16 C 1.736436 4.166704 7.190567 2.964318 4.260396 17 C 1.717912 6.238166 9.566617 5.032132 5.925714 18 C 2.540383 6.273260 8.849637 4.138601 5.333646 19 C 8.191569 11.527626 12.418420 8.057813 9.158751 20 C 3.985553 7.568800 9.580837 4.825055 6.040904 21 C 4.699342 8.633546 10.922381 6.141469 7.026910 22 C 6.073926 9.868244 11.742430 7.031896 7.936902 23 C 6.757824 10.155964 11.355249 6.836147 7.982923 24 C 6.292911 9.274050 10.072412 5.684886 7.129733 25 C 4.976891 7.950933 9.112613 4.546644 6.107089 26 C 5.236917 2.371300 3.619019 2.351410 2.971912 27 C 6.417849 3.623081 2.345834 2.644315 3.585701 28 C 7.574772 4.074994 1.341006 4.030287 4.588526 29 C 7.794427 3.615893 2.347044 4.940280 5.065959 30 C 6.857574 2.344731 3.605648 4.789937 4.649581 31 C 5.537869 1.354906 4.061305 3.675031 3.639861 32 H 8.034114 6.901150 6.642077 4.721638 3.120891 33 H 6.760429 3.395807 4.802950 4.210778 2.135760 34 H 4.205369 4.773923 5.746114 0.972757 3.140717 35 H 2.828371 2.243375 6.199584 3.356156 4.131415 36 H 2.455134 7.140611 10.644112 6.096381 6.853007 37 H 4.420619 8.617421 11.419646 6.632835 7.269974 38 H 6.775505 10.720855 12.782150 8.052014 8.784319 39 H 7.120269 9.737908 9.944874 5.875579 7.462944 40 H 4.914758 7.351029 8.118768 3.696911 5.610845 41 H 6.586726 4.512665 2.588674 2.254840 3.700627 42 H 8.827159 4.507285 2.583996 5.982534 6.027950 43 H 7.275887 2.555011 4.507107 5.755972 5.383195 44 H 4.111774 2.295062 6.112469 3.357627 2.080643 45 H 3.526810 3.830494 6.738976 2.718773 2.043214 46 H 4.207036 4.674922 5.559634 2.566786 5.119151 47 H 3.479350 4.404853 6.604563 3.910221 5.938443 48 H 4.615472 3.536423 4.889414 3.290637 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436806 6.405690 0.000000 9 N 9.177423 11.272425 7.630927 0.000000 10 C 1.319218 1.359549 5.720182 9.960043 0.000000 11 C 2.202878 1.318052 5.640456 11.334973 2.086254 12 C 2.428616 3.600622 3.343670 10.006067 3.468297 13 C 3.282238 4.354644 2.974708 10.029494 4.250826 14 C 4.603908 5.853075 2.480030 10.054717 5.700592 15 C 5.696963 6.841714 3.169468 10.357604 6.707049 16 C 4.717207 6.410198 1.300509 8.887025 5.976550 17 C 6.056542 8.053292 2.307886 7.753945 7.374223 18 C 5.254226 7.365543 1.381110 6.861773 6.557974 19 C 8.247668 10.397980 6.490366 1.157463 9.113784 20 C 5.635977 7.865959 2.466337 5.387515 6.860037 21 C 6.546170 8.797806 3.730683 4.830941 7.734432 22 C 7.268088 9.521958 4.876204 3.507835 8.350106 23 C 7.186992 9.399064 5.083942 2.596179 8.171425 24 C 6.365336 8.529335 4.251003 3.510837 7.343786 25 C 5.534551 7.720376 2.869712 4.834515 6.643737 26 C 3.992313 4.266895 4.441661 11.393031 4.587091 27 C 4.337159 4.297058 5.230356 11.618143 4.655453 28 C 5.409013 4.840135 6.579274 12.950014 5.483271 29 C 6.104366 5.325980 7.232530 14.005824 6.175509 30 C 5.864746 5.297527 6.688167 13.827660 6.123242 31 C 4.876346 4.788330 5.350247 12.582649 5.378707 32 H 2.098565 2.150842 6.344180 9.674563 1.080385 33 H 3.230979 2.148501 6.123949 12.272589 3.147721 34 H 3.130878 4.877375 2.023057 8.196996 4.237144 35 H 5.105588 6.117026 3.321580 10.946898 6.145491 36 H 6.932624 8.954748 3.349820 7.703172 8.239683 37 H 6.911692 9.119105 4.066201 5.637298 8.128187 38 H 8.099681 10.338040 5.836170 3.483492 9.153907 39 H 6.624397 8.674186 4.894678 3.489132 7.477792 40 H 5.118945 7.192572 2.519458 5.651796 6.197609 41 H 4.123088 4.345935 5.001586 10.847177 4.440242 42 H 7.042414 6.034610 8.308232 15.017958 6.986525 43 H 6.661949 5.989373 7.432218 14.714601 6.902756 44 H 3.259393 3.979993 4.039773 10.911118 4.128403 45 H 2.504564 4.191965 2.723079 9.139581 3.742411 46 H 5.560757 6.838814 2.974293 9.622599 6.552434 47 H 6.609009 7.846258 3.468904 10.533247 7.683282 48 H 6.028153 6.827838 4.174226 11.317481 6.888942 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331492 1.550320 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822710 3.914670 2.549685 1.534522 0.000000 16 C 5.430868 2.956595 2.519849 1.506411 2.483348 17 C 7.213142 4.763334 4.814481 3.913881 4.678566 18 C 6.663065 4.352669 4.273821 3.671171 4.347920 19 C 10.375008 8.932740 8.948891 8.928047 9.261673 20 C 7.379219 5.329543 5.293731 4.938770 5.480236 21 C 8.365612 6.359025 6.528088 6.144453 6.770242 22 C 9.247341 7.439743 7.599396 7.344421 7.884475 23 C 9.247064 7.634382 7.638517 7.541371 7.924499 24 C 8.364058 6.803388 6.618804 6.603729 6.863864 25 C 7.384367 5.606192 5.361129 5.240572 5.553006 26 C 3.205700 2.504700 1.524034 2.531523 3.010243 27 C 3.563772 3.561938 2.535709 3.626288 3.682861 28 C 4.200006 4.691985 3.806509 4.772754 4.695391 29 C 4.524840 5.047553 4.346576 5.123205 5.149159 30 C 4.242794 4.364587 3.842772 4.415540 4.690381 31 C 3.589839 3.090095 2.554055 3.111795 3.649897 32 H 3.129051 4.453272 5.177141 6.603825 7.549700 33 H 1.081621 2.862440 3.524232 4.819369 5.837321 34 H 4.268229 2.617539 1.931584 2.542246 3.114029 35 H 4.899235 2.769261 2.166084 1.093398 2.161027 36 H 8.139354 5.721735 5.872916 4.949941 5.678913 37 H 8.602117 6.501578 6.806666 6.302925 7.046975 38 H 10.085911 8.298517 8.558916 8.276394 8.866781 39 H 8.617431 7.270636 6.970666 7.085674 7.207298 40 H 6.830958 5.126496 4.649494 4.615093 4.773667 41 H 3.850620 3.808928 2.735910 3.877727 3.826513 42 H 5.347983 6.092032 5.429414 6.175789 6.119880 43 H 4.909751 5.041609 4.687472 5.084967 5.407195 44 H 2.750823 1.091679 2.187205 2.820510 4.242218 45 H 3.314890 1.091709 2.179466 2.760031 4.183187 46 H 5.977162 4.191801 2.764450 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787796 4.240590 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026662 2.502290 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538581 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237675 5.764883 10.338650 6.787229 27 C 4.890996 7.260247 6.598830 10.626968 7.436419 28 C 6.141499 8.544426 7.948746 11.976808 8.818227 29 C 6.575618 8.973491 8.566965 12.993200 9.585395 30 C 5.852706 8.172987 7.947438 12.766193 9.097029 31 C 4.503404 6.807094 6.584411 11.502308 7.754230 32 H 6.765165 7.987425 7.079931 8.921691 7.171888 33 H 5.695448 7.607680 7.195570 11.282160 8.062638 34 H 2.528597 4.285039 3.268255 7.144374 3.860616 35 H 2.120205 4.255057 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738427 2.724065 4.589790 2.159492 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682771 4.600787 2.148847 41 H 4.930735 7.192733 6.354901 9.899637 7.007739 42 H 7.641418 10.040517 9.645606 14.019816 10.659514 43 H 6.483965 8.708282 8.626726 13.635176 9.850060 44 H 3.354173 5.081557 4.947950 9.821571 6.066601 45 H 2.562939 3.917238 3.497399 8.054337 4.422365 46 H 2.755916 4.794808 4.180328 8.563331 5.076351 47 H 2.696832 4.495048 4.398514 9.429387 5.584026 48 H 3.437351 5.711747 5.402550 10.237563 6.526031 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043976 9.095303 9.064663 7.974342 6.757395 27 C 8.753697 9.675566 9.449546 8.246404 7.150935 28 C 10.135482 11.061970 10.819601 9.598907 8.523076 29 C 10.860860 11.886317 11.773406 10.611634 9.455959 30 C 10.304108 11.426250 11.474093 10.408330 9.168029 31 C 8.939534 10.082260 10.184391 9.166564 7.897612 32 H 7.961472 8.409809 8.122311 7.342177 6.832968 33 H 9.074352 10.042596 10.102556 9.204837 8.143717 34 H 5.179027 6.061215 5.892631 4.777444 3.602344 35 H 6.795756 8.068047 8.396393 7.547401 6.171041 36 H 2.926239 4.245352 5.259349 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346651 9.153986 8.794090 7.535906 6.541445 42 H 11.940598 12.956675 12.818197 11.637403 10.501593 43 H 11.006191 12.180326 12.314501 11.298478 10.026341 44 H 7.009809 8.170416 8.493578 7.737315 6.503317 45 H 5.354456 6.448464 6.740261 6.029044 4.845162 46 H 6.433726 7.419223 7.289213 6.132041 4.900402 47 H 6.785130 7.937618 8.078458 7.110160 5.798200 48 H 7.830434 8.931645 8.923162 7.811630 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489724 6.288522 7.070883 7.125303 33 H 3.023680 3.474725 3.842832 3.850828 3.438843 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020367 4.968545 5.018163 4.061893 36 H 7.288567 8.333961 9.611413 10.006656 9.159549 37 H 8.325750 9.173684 10.536572 11.145126 10.464840 38 H 10.067714 10.692663 12.078860 12.871392 12.364746 39 H 8.215998 8.306829 9.612533 10.720260 10.656624 40 H 5.950244 6.228667 7.581879 8.567260 8.372361 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894573 4.944687 4.015152 45 H 3.456324 4.470865 5.686731 6.108038 5.410790 46 H 3.350502 3.703014 4.814123 5.530155 5.300865 47 H 4.011207 4.738127 5.668112 6.001973 5.446018 48 H 2.670069 3.182458 3.949118 4.294568 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862867 4.853636 0.000000 35 H 2.791647 7.124063 4.752220 3.541858 0.000000 36 H 7.798280 8.806812 8.537965 5.323985 5.198301 37 H 9.082763 8.425519 9.243019 5.706019 6.799967 38 H 11.007773 9.174145 10.884085 7.083651 8.937506 39 H 9.486288 7.381289 9.486263 5.055288 8.092461 40 H 7.157356 6.448654 7.553552 2.814673 5.629190 41 H 3.371398 5.128035 4.042772 3.179070 4.515192 42 H 3.388392 7.834752 4.611963 6.934998 6.025915 43 H 2.133653 7.924422 3.976084 6.558098 4.528855 44 H 2.785121 5.162859 2.717446 3.615219 2.595566 45 H 4.093634 4.587898 3.808334 2.507207 3.089910 46 H 4.294058 7.284414 6.152554 2.665250 3.062199 47 H 4.448209 8.523809 6.767992 3.942096 2.518463 48 H 3.120805 7.771661 5.644174 3.757213 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269459 8.879646 10.194111 7.491476 5.571798 42 H 11.069006 12.228268 13.945847 11.707572 9.593788 43 H 9.642463 11.080593 13.085187 11.601524 9.275511 44 H 5.970083 7.005064 8.972216 8.267466 6.075596 45 H 4.825264 5.458167 7.269069 6.604315 4.537419 46 H 5.807171 6.869182 8.447696 6.360266 4.012958 47 H 5.387665 6.975020 8.873104 7.526492 5.129247 48 H 6.709969 8.108904 9.924251 8.078632 5.685065 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941255 4.488306 0.000000 45 H 4.550866 7.162900 6.057593 1.779488 0.000000 46 H 3.532089 6.495023 6.137270 4.755938 4.368285 47 H 4.903761 6.924681 6.030562 4.929586 4.843699 48 H 3.521073 5.198984 4.637154 4.447562 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242536083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000023 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000033 0.000013 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3119 1500. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000004410 -0.000002107 2 9 -0.000001189 -0.000001930 -0.000000597 3 9 0.000001944 0.000004380 0.000001520 4 8 0.000000707 0.000001184 0.000000462 5 7 -0.000002911 0.000001113 0.000001411 6 7 -0.000003049 0.000001993 0.000001913 7 7 -0.000004263 0.000003183 0.000002858 8 7 0.000000821 -0.000001409 -0.000001021 9 7 0.000001201 0.000001716 0.000000313 10 6 -0.000003771 0.000003336 0.000002720 11 6 -0.000003402 0.000001845 0.000001997 12 6 -0.000001933 -0.000000347 0.000000401 13 6 0.000000007 0.000000133 0.000000016 14 6 0.000000933 -0.000001693 -0.000001071 15 6 0.000002861 -0.000001180 -0.000001429 16 6 0.000000441 -0.000002241 -0.000001245 17 6 -0.000000094 -0.000003814 -0.000001871 18 6 0.000000437 -0.000002233 -0.000001319 19 6 0.000000983 0.000001021 0.000000113 20 6 0.000000604 -0.000001433 -0.000000868 21 6 -0.000000095 -0.000002294 -0.000000917 22 6 0.000000183 -0.000001469 -0.000000832 23 6 0.000001018 0.000000114 -0.000000219 24 6 0.000001563 0.000000977 0.000000170 25 6 0.000001690 0.000000094 -0.000000366 26 6 0.000000149 0.000000707 0.000000182 27 6 0.000001018 0.000002185 0.000000830 28 6 0.000001229 0.000002767 0.000001019 29 6 0.000000495 0.000001932 0.000000699 30 6 -0.000000223 0.000000187 0.000000308 31 6 -0.000000388 -0.000000360 -0.000000075 32 1 -0.000004121 0.000004278 0.000003320 33 1 -0.000003525 0.000001316 0.000001694 34 1 0.000000756 0.000000923 0.000000182 35 1 0.000000328 -0.000002494 -0.000001309 36 1 -0.000000226 -0.000004908 -0.000002309 37 1 -0.000000906 -0.000003430 -0.000001399 38 1 -0.000000562 -0.000002034 -0.000000852 39 1 0.000002356 0.000002212 0.000000344 40 1 0.000002062 0.000000782 -0.000000286 41 1 0.000001527 0.000003042 0.000001048 42 1 0.000000724 0.000002331 0.000000930 43 1 -0.000000752 -0.000000590 -0.000000051 44 1 -0.000002690 -0.000001302 0.000000157 45 1 -0.000002213 -0.000000867 0.000000311 46 1 0.000003466 -0.000000193 -0.000001194 47 1 0.000003554 -0.000002303 -0.000002191 48 1 0.000003161 -0.000000818 -0.000001390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000061 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 2.00D-11 DEPred=-3.05D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.05968992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 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2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.237034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964133 7.929892 6.648863 2 9 0 -2.037567 10.789947 2.893235 3 9 0 2.327128 9.578280 -0.075648 4 8 0 1.106913 8.410583 4.411563 5 7 0 1.141271 11.148652 5.066001 6 7 0 2.166210 10.869284 5.895513 7 7 0 2.746654 12.497938 4.439410 8 7 0 -0.478325 7.356339 6.487913 9 7 0 3.707294 4.247108 12.059653 10 6 0 3.101885 11.703062 5.483611 11 6 0 1.508037 12.114885 4.202009 12 6 0 -0.087007 10.386175 5.128833 13 6 0 -0.047953 9.169270 4.169089 14 6 0 -1.328000 8.296894 4.356258 15 6 0 -1.292896 7.067524 3.438557 16 6 0 -1.457419 7.850990 5.789329 17 6 0 -2.195865 7.247619 8.025631 18 6 0 -0.874426 7.014056 7.765963 19 6 0 2.936648 4.718745 11.336201 20 6 0 0.109125 6.433436 8.698336 21 6 0 -0.140621 6.390725 10.075606 22 6 0 0.781066 5.827116 10.943558 23 6 0 1.976465 5.303351 10.438319 24 6 0 2.241978 5.350255 9.066012 25 6 0 1.311262 5.912915 8.205222 26 6 0 0.046129 9.669476 2.732558 27 6 0 1.161504 9.374754 1.949898 28 6 0 1.245190 9.874599 0.659131 29 6 0 0.256637 10.669375 0.100965 30 6 0 -0.860704 10.970382 0.873284 31 6 0 -0.943755 10.468667 2.161030 32 1 0 4.072735 11.744211 5.955828 33 1 0 0.845917 12.498890 3.437783 34 1 0 1.017186 8.018932 5.297461 35 1 0 -2.197842 8.911700 4.109467 36 1 0 -2.752777 7.038169 8.926547 37 1 0 -1.053549 6.817876 10.477045 38 1 0 0.587992 5.797010 12.009899 39 1 0 3.171700 4.944711 8.683187 40 1 0 1.506381 5.947858 7.139672 41 1 0 1.959971 8.766578 2.354901 42 1 0 0.366802 11.039909 -0.910992 43 1 0 -1.666934 11.587412 0.494326 44 1 0 -0.928729 11.038037 4.887287 45 1 0 -0.183389 10.043577 6.160902 46 1 0 -0.398685 6.477196 3.647636 47 1 0 -2.175105 6.444816 3.602892 48 1 0 -1.273758 7.373833 2.390215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810736 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670117 4.225452 4.794528 0.000000 5 N 5.451625 3.867117 5.505350 2.815402 0.000000 6 N 5.960535 5.166402 6.111248 3.060952 1.347826 7 N 7.639490 5.310052 5.393158 4.404088 2.188708 8 N 2.556190 5.209857 7.475823 2.817027 4.361945 9 N 9.345987 12.642603 13.326357 9.087893 10.155144 10 C 7.238176 5.827331 6.001692 3.996200 2.079849 11 C 6.595571 4.004954 5.040201 3.731844 1.347073 12 C 4.076968 2.994264 5.793735 2.417205 1.447062 13 C 4.023611 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885890 2.438192 3.838432 15 C 3.720589 3.835146 5.635433 2.917127 5.022883 16 C 1.736436 4.166702 7.190569 2.964318 4.260396 17 C 1.717912 6.238160 9.566618 5.032129 5.925702 18 C 2.540383 6.273256 8.849636 4.138598 5.333640 19 C 8.191569 11.527618 12.418409 8.057805 9.158738 20 C 3.985553 7.568796 9.580834 4.825051 6.040898 21 C 4.699342 8.633540 10.922374 6.141462 7.026895 22 C 6.073927 9.868236 11.742421 7.031887 7.936887 23 C 6.757824 10.155958 11.355240 6.836139 7.982912 24 C 6.292911 9.274047 10.072408 5.684882 7.129730 25 C 4.976891 7.950931 9.112612 4.546642 6.107090 26 C 5.236914 2.371300 3.619019 2.351410 2.971911 27 C 6.417849 3.623081 2.345834 2.644314 3.585697 28 C 7.574772 4.074994 1.341006 4.030286 4.588519 29 C 7.794427 3.615893 2.347044 4.940279 5.065952 30 C 6.857573 2.344731 3.605647 4.789937 4.649576 31 C 5.537866 1.354906 4.061305 3.675030 3.639859 32 H 8.034105 6.901151 6.642071 4.721645 3.120891 33 H 6.760419 3.395806 4.802931 4.210774 2.135760 34 H 4.205367 4.773923 5.746113 0.972757 3.140719 35 H 2.828370 2.243373 6.199587 3.356156 4.131415 36 H 2.455134 7.140604 10.644112 6.096377 6.852992 37 H 4.420620 8.617413 11.419638 6.632826 7.269955 38 H 6.775505 10.720846 12.782138 8.052003 8.784299 39 H 7.120268 9.737905 9.944871 5.875576 7.462946 40 H 4.914758 7.351029 8.118770 3.696914 5.610853 41 H 6.586726 4.512665 2.588674 2.254839 3.700623 42 H 8.827160 4.507285 2.583996 5.982533 6.027941 43 H 7.275885 2.555011 4.507107 5.755971 5.383190 44 H 4.111761 2.295063 6.112465 3.357627 2.080643 45 H 3.526798 3.830496 6.738973 2.718775 2.043214 46 H 4.207043 4.674920 5.559642 2.566787 5.119152 47 H 3.479362 4.404850 6.604571 3.910222 5.938444 48 H 4.615479 3.536421 4.889423 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405693 0.000000 9 N 9.177406 11.272406 7.630925 0.000000 10 C 1.319218 1.359549 5.720186 9.960025 0.000000 11 C 2.202878 1.318052 5.640457 11.334956 2.086254 12 C 2.428617 3.600622 3.343671 10.006054 3.468298 13 C 3.282241 4.354645 2.974708 10.029485 4.250829 14 C 4.603911 5.853075 2.480029 10.054713 5.700595 15 C 5.696967 6.841715 3.169466 10.357604 6.707052 16 C 4.717209 6.410198 1.300509 8.887023 5.976552 17 C 6.056530 8.053280 2.307886 7.753947 7.374211 18 C 5.254221 7.365537 1.381110 6.861773 6.557969 19 C 8.247654 10.397965 6.490365 1.157463 9.113769 20 C 5.635971 7.865952 2.466336 5.387514 6.860031 21 C 6.546154 8.797790 3.730683 4.830941 7.734415 22 C 7.268070 9.521940 4.876203 3.507835 8.350087 23 C 7.186981 9.399052 5.083941 2.596179 8.171413 24 C 6.365335 8.529333 4.251002 3.510836 7.343786 25 C 5.534554 7.720377 2.869711 4.834514 6.643741 26 C 3.992314 4.266893 4.441660 11.393020 4.587092 27 C 4.337158 4.297052 5.230356 11.618130 4.655451 28 C 5.409008 4.840125 6.579274 12.950001 5.483265 29 C 6.104361 5.325968 7.232530 14.005812 6.175502 30 C 5.864743 5.297519 6.688167 13.827648 6.123238 31 C 4.876345 4.788327 5.350246 12.582639 5.378706 32 H 2.098565 2.150842 6.344186 9.674543 1.080385 33 H 3.230979 2.148501 6.123949 12.272573 3.147721 34 H 3.130883 4.877377 2.023057 8.196987 4.237149 35 H 5.105590 6.117026 3.321580 10.946895 6.145492 36 H 6.932608 8.954732 3.349821 7.703175 8.239666 37 H 6.911670 9.119083 4.066201 5.637298 8.128164 38 H 8.099657 10.338015 5.836169 3.483493 9.153881 39 H 6.624402 8.674189 4.894677 3.489131 7.477798 40 H 5.118959 7.192583 2.519457 5.651795 6.197624 41 H 4.123087 4.345929 5.001585 10.847164 4.440240 42 H 7.042407 6.034596 8.308233 15.017945 6.986516 43 H 6.661945 5.989365 7.432217 14.714590 6.902751 44 H 3.259393 3.979993 4.039773 10.911107 4.128402 45 H 2.504563 4.191965 2.723082 9.139569 3.742410 46 H 5.560762 6.838815 2.974291 9.622598 6.552440 47 H 6.609013 7.846258 3.468903 10.533250 7.683286 48 H 6.028157 6.827838 4.174224 11.317479 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822708 3.914671 2.549686 1.534522 0.000000 16 C 5.430867 2.956594 2.519848 1.506411 2.483348 17 C 7.213130 4.763324 4.814477 3.913882 4.678573 18 C 6.663059 4.352663 4.273817 3.671171 4.347922 19 C 10.374994 8.932730 8.948883 8.928044 9.261673 20 C 7.379212 5.329537 5.293726 4.938769 5.480238 21 C 8.365597 6.359013 6.528081 6.144452 6.770245 22 C 9.247324 7.439730 7.599388 7.344419 7.884477 23 C 9.247052 7.634373 7.638510 7.541369 7.924500 24 C 8.364055 6.803384 6.618800 6.603727 6.863862 25 C 7.384366 5.606191 5.361127 5.240571 5.553004 26 C 3.205696 2.504699 1.524033 2.531523 3.010245 27 C 3.563763 3.561935 2.535709 3.626290 3.682865 28 C 4.199994 4.691982 3.806509 4.772757 4.695397 29 C 4.524827 5.047549 4.346576 5.123208 5.149165 30 C 4.242785 4.364585 3.842772 4.415541 4.690385 31 C 3.589834 3.090094 2.554055 3.111795 3.649897 32 H 3.129051 4.453273 5.177145 6.603829 7.549706 33 H 1.081621 2.862441 3.524228 4.819366 5.837316 34 H 4.268229 2.617540 1.931585 2.542247 3.114029 35 H 4.899234 2.769261 2.166084 1.093398 2.161026 36 H 8.139339 5.721722 5.872910 4.949942 5.678922 37 H 8.602098 6.501563 6.806657 6.302924 7.046980 38 H 10.085890 8.298501 8.558906 8.276392 8.866784 39 H 8.617432 7.270635 6.970663 7.085672 7.207295 40 H 6.830965 5.126501 4.649496 4.615092 4.773663 41 H 3.850612 3.808926 2.735909 3.877730 3.826518 42 H 5.347969 6.092028 5.429414 6.175792 6.119887 43 H 4.909743 5.041606 4.687471 5.084968 5.407197 44 H 2.750824 1.091679 2.187204 2.820509 4.242217 45 H 3.314890 1.091709 2.179467 2.760032 4.183188 46 H 5.977161 4.191802 2.764451 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171484 1.092275 48 H 5.787793 4.240591 2.809019 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724373 1.399728 26 C 3.861528 6.237672 5.764880 10.338641 6.787225 27 C 4.890997 7.260246 6.598828 10.626958 7.436415 28 C 6.141500 8.544426 7.948745 11.976797 8.818223 29 C 6.575619 8.973490 8.566964 12.993190 9.585391 30 C 5.852706 8.172985 7.947435 12.766184 9.097026 31 C 4.503404 6.807091 6.584408 11.502300 7.754226 32 H 6.765168 7.987413 7.079927 8.921675 7.171882 33 H 5.695446 7.607670 7.195564 11.282146 8.062631 34 H 2.528598 4.285036 3.268253 7.144365 3.860612 35 H 2.120205 4.255057 4.326945 9.806607 5.702772 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672974 3.405275 40 H 3.772194 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192732 6.354899 9.899626 7.007735 42 H 7.641420 10.040516 9.645605 14.019806 10.659511 43 H 6.483965 8.708279 8.626724 13.635167 9.850057 44 H 3.354171 5.081545 4.947944 9.821561 6.066595 45 H 2.562939 3.917225 3.497392 8.054327 4.422358 46 H 2.755916 4.794815 4.180331 8.563330 5.076353 47 H 2.696833 4.495059 4.398519 9.429391 5.584030 48 H 3.437351 5.711753 5.402552 10.237562 6.526032 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095294 9.064656 7.974338 6.757393 27 C 8.753690 9.675556 9.449538 8.246399 7.150932 28 C 10.135475 11.061960 10.819592 9.598902 8.523074 29 C 10.860853 11.886308 11.773398 10.611630 9.455957 30 C 10.304101 11.426242 11.474086 10.408326 9.168026 31 C 8.939528 10.082252 10.184385 9.166560 7.897610 32 H 7.961454 8.409789 8.122300 7.342179 6.832973 33 H 9.074339 10.042581 10.102545 9.204832 8.143715 34 H 5.179020 6.061207 5.892624 4.777440 3.602341 35 H 6.795755 8.068045 8.396391 7.547399 6.171040 36 H 2.926240 4.245354 5.259351 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153976 8.794081 7.535901 6.541443 42 H 11.940592 12.956666 12.818189 11.637399 10.501592 43 H 11.006185 12.180318 12.314494 11.298474 10.026339 44 H 7.009798 8.170404 8.493569 7.737311 6.503316 45 H 5.354443 6.448450 6.740252 6.029041 4.845162 46 H 6.433729 7.419225 7.289213 6.132039 4.900400 47 H 6.785137 7.937625 8.078462 7.110160 5.798200 48 H 7.830436 8.931646 8.923162 7.811628 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559456 5.489724 6.288518 7.070877 7.125299 33 H 3.023672 3.474713 3.842815 3.850810 3.438829 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968548 5.018165 4.061895 36 H 7.288563 8.333958 9.611412 10.006654 9.159546 37 H 8.325742 9.173675 10.536564 11.145118 10.464832 38 H 10.067704 10.692651 12.078848 12.871381 12.364735 39 H 8.215995 8.306826 9.612529 10.720257 10.656621 40 H 5.950246 6.228668 7.581881 8.567262 8.372362 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970370 4.894570 4.944683 4.015149 45 H 3.456324 4.470864 5.686728 6.108035 5.410788 46 H 3.350503 3.703018 4.814129 5.530161 5.300868 47 H 4.011209 4.738131 5.668118 6.001980 5.446022 48 H 2.670071 3.182463 3.949125 4.294575 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992463 4.162024 0.000000 34 H 4.436631 4.862873 4.853634 0.000000 35 H 2.791647 7.124066 4.752217 3.541860 0.000000 36 H 7.798276 8.806795 8.537951 5.323982 5.198300 37 H 9.082755 8.425495 9.243003 5.706012 6.799967 38 H 11.007763 9.174117 10.884066 7.083641 8.937504 39 H 9.486285 7.381298 9.486262 5.055286 8.092459 40 H 7.157357 6.448672 7.553557 2.814676 5.629189 41 H 3.371398 5.128036 4.042760 3.179069 4.515194 42 H 3.388391 7.834743 4.611944 6.934997 6.025918 43 H 2.133653 7.924417 3.976072 6.558098 4.528857 44 H 2.785119 5.162858 2.717448 3.615220 2.595565 45 H 4.093634 4.587897 3.808335 2.507209 3.089912 46 H 4.294058 7.284422 6.152550 2.665251 3.062199 47 H 4.448210 8.523815 6.767988 3.942097 2.518463 48 H 3.120806 7.771666 5.644168 3.757214 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879638 10.194099 7.491473 5.571800 42 H 11.069005 12.228260 13.945836 11.707569 9.593790 43 H 9.642459 11.080585 13.085177 11.601521 9.275511 44 H 5.970068 7.005050 8.972201 8.267466 6.075600 45 H 4.825249 5.458151 7.269052 6.604315 4.537425 46 H 5.807180 6.869187 8.447699 6.360262 4.012953 47 H 5.387678 6.975030 8.873113 7.526490 5.129242 48 H 6.709977 8.108908 9.924253 8.078628 5.685061 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941250 4.488303 0.000000 45 H 4.550865 7.162896 6.057592 1.779488 0.000000 46 H 3.532095 6.495029 6.137273 4.755938 4.368287 47 H 4.903766 6.924689 6.030565 4.929585 4.843701 48 H 3.521078 5.198993 4.637157 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723255 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2249830131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000009 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2939 903. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000004439 -0.000002217 2 9 -0.000001255 -0.000001865 -0.000000545 3 9 0.000001877 0.000004344 0.000001570 4 8 0.000000701 0.000001338 0.000000450 5 7 -0.000002823 0.000000815 0.000001414 6 7 -0.000003116 0.000002154 0.000002005 7 7 -0.000004092 0.000003291 0.000002864 8 7 0.000000813 -0.000001260 -0.000000829 9 7 0.000001269 0.000001516 0.000000506 10 6 -0.000003765 0.000003154 0.000002627 11 6 -0.000003565 0.000002039 0.000001997 12 6 -0.000002035 -0.000000319 0.000000407 13 6 0.000000005 -0.000000153 0.000000082 14 6 0.000000846 -0.000001626 -0.000001025 15 6 0.000002870 -0.000001179 -0.000001504 16 6 0.000000635 -0.000002059 -0.000001254 17 6 0.000000104 -0.000003877 -0.000001930 18 6 0.000000508 -0.000002364 -0.000001228 19 6 0.000001203 0.000001022 0.000000115 20 6 0.000000608 -0.000001410 -0.000000902 21 6 -0.000000171 -0.000002185 -0.000001103 22 6 -0.000000125 -0.000001414 -0.000000641 23 6 0.000000948 0.000000128 -0.000000164 24 6 0.000001732 0.000001000 -0.000000192 25 6 0.000001471 0.000000231 -0.000000390 26 6 0.000000289 0.000000590 0.000000230 27 6 0.000001022 0.000002303 0.000000765 28 6 0.000001266 0.000002830 0.000000978 29 6 0.000000551 0.000001750 0.000000735 30 6 -0.000000262 0.000000281 0.000000100 31 6 -0.000000381 -0.000000328 -0.000000011 32 1 -0.000004119 0.000004234 0.000003316 33 1 -0.000003565 0.000001348 0.000001726 34 1 0.000000651 0.000000907 0.000000209 35 1 0.000000370 -0.000002521 -0.000001319 36 1 -0.000000262 -0.000004943 -0.000002327 37 1 -0.000000877 -0.000003498 -0.000001432 38 1 -0.000000568 -0.000002099 -0.000000818 39 1 0.000002411 0.000002204 0.000000360 40 1 0.000002091 0.000000791 -0.000000206 41 1 0.000001486 0.000003063 0.000001024 42 1 0.000000700 0.000002318 0.000000911 43 1 -0.000000785 -0.000000587 -0.000000063 44 1 -0.000002653 -0.000001308 0.000000216 45 1 -0.000002192 -0.000000869 0.000000180 46 1 0.000003513 -0.000000241 -0.000001159 47 1 0.000003569 -0.000002305 -0.000002204 48 1 0.000003138 -0.000000802 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004943 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000072 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -3.27D-11 DEPred=-6.24D-12 R= 5.25D+00 Trust test= 5.25D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.03843370D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16388 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 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0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.841348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964137 7.929869 6.648859 2 9 0 -2.037564 10.789957 2.893233 3 9 0 2.327118 9.578255 -0.075657 4 8 0 1.106913 8.410591 4.411566 5 7 0 1.141279 11.148659 5.065998 6 7 0 2.166218 10.869287 5.895508 7 7 0 2.746663 12.497943 4.439408 8 7 0 -0.478319 7.356358 6.487921 9 7 0 3.707283 4.247092 12.059660 10 6 0 3.101895 11.703060 5.483604 11 6 0 1.508044 12.114895 4.202009 12 6 0 -0.087002 10.386186 5.128832 13 6 0 -0.047951 9.169279 4.169091 14 6 0 -1.327999 8.296906 4.356264 15 6 0 -1.292903 7.067537 3.438561 16 6 0 -1.457415 7.850999 5.789335 17 6 0 -2.195867 7.247598 8.025626 18 6 0 -0.874423 7.014056 7.765966 19 6 0 2.936643 4.718737 11.336206 20 6 0 0.109128 6.433439 8.698339 21 6 0 -0.140630 6.390704 10.075606 22 6 0 0.781054 5.827092 10.943559 23 6 0 1.976464 5.303349 10.438324 24 6 0 2.241991 5.350278 9.066020 25 6 0 1.311277 5.912941 8.205229 26 6 0 0.046129 9.669479 2.732557 27 6 0 1.161501 9.374749 1.949895 28 6 0 1.245184 9.874584 0.659125 29 6 0 0.256630 10.669356 0.100955 30 6 0 -0.860707 10.970373 0.873277 31 6 0 -0.943755 10.468669 2.161027 32 1 0 4.072747 11.744204 5.955818 33 1 0 0.845924 12.498905 3.437787 34 1 0 1.017187 8.018946 5.297467 35 1 0 -2.197841 8.911715 4.109478 36 1 0 -2.752783 7.038129 8.926535 37 1 0 -1.053569 6.817836 10.477042 38 1 0 0.587968 5.796965 12.009897 39 1 0 3.171721 4.944750 8.683199 40 1 0 1.506406 5.947901 7.139682 41 1 0 1.959968 8.766573 2.354900 42 1 0 0.366792 11.039881 -0.911006 43 1 0 -1.666937 11.587402 0.494317 44 1 0 -0.928722 11.038050 4.887286 45 1 0 -0.183384 10.043589 6.160901 46 1 0 -0.398690 6.477210 3.647632 47 1 0 -2.175110 6.444827 3.602904 48 1 0 -1.273776 7.373847 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810755 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670120 4.225453 4.794529 0.000000 5 N 5.451651 3.867120 5.505360 2.815400 0.000000 6 N 5.960558 5.166404 6.111257 3.060947 1.347826 7 N 7.639517 5.310057 5.393181 4.404089 2.188708 8 N 2.556190 5.209859 7.475818 2.817023 4.361938 9 N 9.345987 12.642616 13.326368 9.087904 10.155162 10 C 7.238200 5.827334 6.001705 3.996195 2.079849 11 C 6.595599 4.004958 5.040223 3.731848 1.347073 12 C 4.076994 2.994265 5.793740 2.417205 1.447061 13 C 4.023621 2.865828 4.881198 1.402894 2.477228 14 C 2.840362 2.976448 5.885886 2.438192 3.838431 15 C 3.720571 3.835142 5.635422 2.917130 5.022882 16 C 1.736437 4.166707 7.190565 2.964316 4.260397 17 C 1.717912 6.238175 9.566616 5.032131 5.925726 18 C 2.540383 6.273264 8.849634 4.138599 5.333649 19 C 8.191569 11.527629 12.418416 8.057813 9.158752 20 C 3.985553 7.568804 9.580832 4.825052 6.040905 21 C 4.699342 8.633554 10.922381 6.141471 7.026919 22 C 6.073926 9.868251 11.742430 7.031898 7.936911 23 C 6.757824 10.155967 11.355244 6.836145 7.982923 24 C 6.292911 9.274050 10.072403 5.684880 7.129724 25 C 4.976892 7.950932 9.112603 4.546637 6.107079 26 C 5.236923 2.371300 3.619019 2.351410 2.971914 27 C 6.417852 3.623081 2.345834 2.644315 3.585702 28 C 7.574775 4.074994 1.341005 4.030287 4.588529 29 C 7.794432 3.615893 2.347044 4.940280 5.065963 30 C 6.857582 2.344731 3.605647 4.789937 4.649585 31 C 5.537878 1.354906 4.061305 3.675031 3.639864 32 H 8.034127 6.901153 6.642081 4.721638 3.120891 33 H 6.760447 3.395813 4.802959 4.210781 2.135760 34 H 4.205370 4.773923 5.746113 0.972757 3.140713 35 H 2.828372 2.243375 6.199587 3.356156 4.131412 36 H 2.455134 7.140622 10.644111 6.096381 6.853023 37 H 4.420619 8.617432 11.419650 6.632839 7.269992 38 H 6.775504 10.720865 12.782152 8.052017 8.784333 39 H 7.120269 9.737905 9.944861 5.875571 7.462929 40 H 4.914759 7.351024 8.118753 3.696898 5.610825 41 H 6.586726 4.512665 2.588674 2.254839 3.700626 42 H 8.827163 4.507285 2.583996 5.982534 6.027954 43 H 7.275896 2.555011 4.507107 5.755972 5.383200 44 H 4.111793 2.295066 6.112471 3.357627 2.080643 45 H 3.526827 3.830496 6.738976 2.718772 2.043214 46 H 4.207030 4.674913 5.559621 2.566787 5.119150 47 H 3.479332 4.404850 6.604561 3.910222 5.938444 48 H 4.615461 3.536411 4.889417 3.290647 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436800 6.405686 0.000000 9 N 9.177424 11.272425 7.630929 0.000000 10 C 1.319218 1.359549 5.720175 9.960044 0.000000 11 C 2.202878 1.318052 5.640452 11.334975 2.086254 12 C 2.428616 3.600622 3.343667 10.006071 3.468297 13 C 3.282238 4.354647 2.974706 10.029496 4.250827 14 C 4.603908 5.853076 2.480031 10.054719 5.700592 15 C 5.696964 6.841717 3.169474 10.357612 6.707051 16 C 4.717208 6.410200 1.300509 8.887026 5.976551 17 C 6.056552 8.053304 2.307886 7.753944 7.374233 18 C 5.254228 7.365546 1.381110 6.861773 6.557975 19 C 8.247667 10.397979 6.490368 1.157463 9.113783 20 C 5.635976 7.865958 2.466337 5.387515 6.860035 21 C 6.546180 8.797816 3.730684 4.830940 7.734441 22 C 7.268096 9.521967 4.876205 3.507834 8.350115 23 C 7.186991 9.399063 5.083943 2.596179 8.171423 24 C 6.365324 8.529323 4.251004 3.510837 7.343771 25 C 5.534537 7.720363 2.869713 4.834515 6.643722 26 C 3.992314 4.266900 4.441659 11.393032 4.587093 27 C 4.337160 4.297063 5.230353 11.618142 4.655455 28 C 5.409015 4.840144 6.579270 12.950012 5.483275 29 C 6.104370 5.325990 7.232527 14.005824 6.175515 30 C 5.864750 5.297535 6.688165 13.827661 6.123248 31 C 4.876349 4.788336 5.350246 12.582652 5.378711 32 H 2.098565 2.150842 6.344173 9.674562 1.080385 33 H 3.230979 2.148501 6.123947 12.272591 3.147721 34 H 3.130873 4.877373 2.023053 8.196997 4.237139 35 H 5.105585 6.117026 3.321579 10.946899 6.145489 36 H 6.932638 8.954764 3.349820 7.703169 8.239698 37 H 6.911710 9.119123 4.066202 5.637297 8.128205 38 H 8.099696 10.338055 5.836171 3.483491 9.153922 39 H 6.624378 8.674166 4.894679 3.489133 7.477769 40 H 5.118921 7.192549 2.519459 5.651796 6.197583 41 H 4.123087 4.345939 5.001581 10.847174 4.440242 42 H 7.042419 6.034621 8.308229 15.017957 6.986532 43 H 6.661954 5.989382 7.432216 14.714603 6.902762 44 H 3.259393 3.979993 4.039771 10.911123 4.128403 45 H 2.504563 4.191965 2.723075 9.139586 3.742410 46 H 5.560758 6.838814 2.974305 9.622612 6.552435 47 H 6.609009 7.846260 3.468907 10.533249 7.683283 48 H 6.028159 6.827845 4.174232 11.317492 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550320 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430871 2.956597 2.519849 1.506411 2.483348 17 C 7.213154 4.763346 4.814485 3.913881 4.678561 18 C 6.663069 4.352673 4.273821 3.671172 4.347921 19 C 10.375009 8.932743 8.948892 8.928049 9.261680 20 C 7.379220 5.329546 5.293731 4.938771 5.480241 21 C 8.365622 6.359035 6.528092 6.144455 6.770244 22 C 9.247349 7.439752 7.599400 7.344423 7.884478 23 C 9.247064 7.634384 7.638518 7.541373 7.924506 24 C 8.364049 6.803384 6.618801 6.603730 6.863873 25 C 7.384357 5.606186 5.361124 5.240573 5.553015 26 C 3.205705 2.504701 1.524034 2.531523 3.010240 27 C 3.563777 3.561938 2.535709 3.626288 3.682859 28 C 4.200014 4.691987 3.806510 4.772754 4.695388 29 C 4.524850 5.047555 4.346577 5.123204 5.149152 30 C 4.242802 4.364590 3.842772 4.415539 4.690374 31 C 3.589845 3.090097 2.554056 3.111795 3.649890 32 H 3.129051 4.453272 5.177141 6.603825 7.549702 33 H 1.081621 2.862440 3.524235 4.819371 5.837323 34 H 4.268227 2.617536 1.931584 2.542248 3.114037 35 H 4.899235 2.769258 2.166084 1.093398 2.161027 36 H 8.139370 5.721750 5.872921 4.949941 5.678907 37 H 8.602135 6.501594 6.806673 6.302926 7.046974 38 H 10.085925 8.298529 8.558922 8.276396 8.866783 39 H 8.617415 7.270627 6.970660 7.085675 7.207310 40 H 6.830939 5.126484 4.649485 4.615094 4.773679 41 H 3.850624 3.808927 2.735909 3.877728 3.826514 42 H 5.347993 6.092034 5.429415 6.175788 6.119872 43 H 4.909759 5.041611 4.687472 5.084966 5.407185 44 H 2.750824 1.091679 2.187205 2.820510 4.242217 45 H 3.314890 1.091709 2.179465 2.760029 4.183187 46 H 5.977161 4.191801 2.764447 2.162653 1.091702 47 H 6.787799 4.714124 3.502572 2.171484 1.092275 48 H 5.787801 4.240591 2.809021 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738643 6.610426 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502290 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265627 1.438717 2.791342 24 C 5.538581 4.937290 3.764351 2.456650 2.420234 25 C 4.154308 3.756811 2.486502 3.724373 1.399728 26 C 3.861528 6.237679 5.764884 10.338650 6.787229 27 C 4.890995 7.260248 6.598828 10.626966 7.436416 28 C 6.141498 8.544427 7.948745 11.976806 8.818224 29 C 6.575618 8.973493 8.566965 12.993199 9.585393 30 C 5.852707 8.172993 7.947439 12.766194 9.097030 31 C 4.503406 6.807101 6.584413 11.502310 7.754231 32 H 6.765165 7.987434 7.079931 8.921688 7.171884 33 H 5.695452 7.607693 7.195574 11.282161 8.062639 34 H 2.528596 4.285038 3.268253 7.144373 3.860613 35 H 2.120205 4.255057 4.326945 9.806610 5.702772 36 H 3.490095 1.079662 2.208108 6.599671 2.933984 37 H 4.817169 2.738426 2.724065 4.589790 2.159492 38 H 6.862801 5.072325 4.650898 2.670713 3.405995 39 H 6.184629 5.877628 4.636229 2.672975 3.405275 40 H 3.772195 4.022553 2.682771 4.600787 2.148847 41 H 4.930733 7.192732 6.354897 9.899633 7.007735 42 H 7.641418 10.040519 9.645606 14.019815 10.659513 43 H 6.483966 8.708289 8.626729 13.635178 9.850062 44 H 3.354176 5.081571 4.947956 9.821575 6.066605 45 H 2.562941 3.917251 3.497404 8.054341 4.422368 46 H 2.755919 4.794808 4.180335 8.563344 5.076361 47 H 2.696829 4.495036 4.398511 9.429389 5.584025 48 H 3.437351 5.711742 5.402553 10.237573 6.526037 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043979 9.095306 9.064663 7.974337 6.757390 27 C 8.753699 9.675567 9.449544 8.246397 7.150927 28 C 10.135483 11.061971 10.819598 9.598899 8.523068 29 C 10.860863 11.886320 11.773404 10.611628 9.455952 30 C 10.304113 11.426255 11.474093 10.408326 9.168024 31 C 8.939540 10.082265 10.184393 9.166561 7.897608 32 H 7.961480 8.409817 8.122308 7.342160 6.832950 33 H 9.074362 10.042605 10.102557 9.204829 8.143708 34 H 5.179028 6.061216 5.892630 4.777440 3.602337 35 H 6.795756 8.068047 8.396393 7.547401 6.171040 36 H 2.926237 4.245350 5.259348 5.274094 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346650 9.153986 8.794085 7.535897 6.541435 42 H 11.940601 12.956677 12.818195 11.637397 10.501586 43 H 11.006197 12.180332 12.314502 11.298475 10.026337 44 H 7.009820 8.170425 8.493581 7.737311 6.503313 45 H 5.354466 6.448473 6.740264 6.029040 4.845157 46 H 6.433734 7.419232 7.289225 6.132056 4.900417 47 H 6.785124 7.937614 8.078459 7.110167 5.798207 48 H 7.830437 8.931651 8.923172 7.811643 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489726 6.288526 7.070889 7.125308 33 H 3.023686 3.474732 3.842842 3.850839 3.438853 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020370 4.968548 5.018165 4.061895 36 H 7.288572 8.333962 9.611415 10.006660 9.159556 37 H 8.325757 9.173689 10.536578 11.145133 10.464849 38 H 10.067720 10.692666 12.078864 12.871398 12.364753 39 H 8.215991 8.306819 9.612522 10.720251 10.656617 40 H 5.950235 6.228654 7.581867 8.567249 8.372352 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894576 4.944690 4.015156 45 H 3.456324 4.470865 5.686731 6.108039 5.410791 46 H 3.350493 3.703003 4.814109 5.530140 5.300850 47 H 4.011207 4.738127 5.668111 6.001970 5.446015 48 H 2.670069 3.182463 3.949118 4.294561 3.925142 31 32 33 34 35 31 C 0.000000 32 H 6.418156 0.000000 33 H 2.992478 4.162024 0.000000 34 H 4.436631 4.862861 4.853635 0.000000 35 H 2.791648 7.124061 4.752221 3.541858 0.000000 36 H 7.798288 8.806825 8.537981 5.323985 5.198301 37 H 9.082772 8.425538 9.243037 5.706022 6.799968 38 H 11.007781 9.174160 10.884099 7.083654 8.937507 39 H 9.486282 7.381262 9.486250 5.055282 8.092461 40 H 7.157348 6.448625 7.553537 2.814662 5.629190 41 H 3.371397 5.128034 4.042777 3.179069 4.515195 42 H 3.388392 7.834759 4.611975 6.934998 6.025918 43 H 2.133653 7.924428 3.976094 6.558098 4.528857 44 H 2.785124 5.162859 2.717446 3.615217 2.595563 45 H 4.093636 4.587897 3.808333 2.507203 3.089905 46 H 4.294046 7.284415 6.152553 2.665261 3.062199 47 H 4.448207 8.523809 6.767996 3.942101 2.518466 48 H 3.120796 7.771668 5.644178 3.757226 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310828 0.000000 38 H 4.712560 2.467076 0.000000 39 H 6.288179 4.957761 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879649 10.194112 7.491465 5.571783 42 H 11.069010 12.228275 13.945853 11.707562 9.593777 43 H 9.642471 11.080603 13.085195 11.601518 9.275503 44 H 5.970100 7.005081 8.972229 8.267459 6.075586 45 H 4.825281 5.458184 7.269082 6.604307 4.537407 46 H 5.807169 6.869187 8.447705 6.360283 4.012976 47 H 5.387650 6.975010 8.873098 7.526502 5.129259 48 H 6.709962 8.108904 9.924255 8.078647 5.685079 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550865 7.162901 6.057596 1.779487 0.000000 46 H 3.532082 6.495006 6.137255 4.755937 4.368288 47 H 4.903762 6.924678 6.030558 4.929586 4.843698 48 H 3.521084 5.198977 4.637140 4.447559 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2237905383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000006 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3122 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3176 2672. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000004191 -0.000002010 2 9 -0.000001160 -0.000001934 -0.000000551 3 9 0.000002041 0.000004403 0.000001494 4 8 0.000000786 0.000001200 0.000000359 5 7 -0.000003043 0.000001474 0.000001443 6 7 -0.000002818 0.000001727 0.000001626 7 7 -0.000004088 0.000003107 0.000002775 8 7 0.000000742 -0.000001518 -0.000001040 9 7 0.000001239 0.000001733 0.000000302 10 6 -0.000003891 0.000003543 0.000003024 11 6 -0.000003578 0.000001594 0.000001952 12 6 -0.000001976 -0.000000547 0.000000452 13 6 -0.000000047 0.000000311 -0.000000016 14 6 0.000001001 -0.000001604 -0.000001029 15 6 0.000002932 -0.000001179 -0.000001383 16 6 0.000000407 -0.000002474 -0.000001338 17 6 -0.000000121 -0.000003975 -0.000001895 18 6 0.000000401 -0.000002136 -0.000001213 19 6 0.000000922 0.000000993 0.000000097 20 6 0.000000596 -0.000001453 -0.000000820 21 6 -0.000000091 -0.000002279 -0.000000965 22 6 0.000000243 -0.000001481 -0.000000835 23 6 0.000000985 0.000000151 -0.000000204 24 6 0.000001564 0.000000914 0.000000190 25 6 0.000001606 0.000000081 -0.000000359 26 6 0.000000234 0.000000676 0.000000309 27 6 0.000001082 0.000002174 0.000000753 28 6 0.000001028 0.000002743 0.000001128 29 6 0.000000632 0.000001938 0.000000668 30 6 -0.000000225 0.000000178 0.000000201 31 6 -0.000000465 -0.000000339 0.000000012 32 1 -0.000004099 0.000004301 0.000003338 33 1 -0.000003546 0.000001340 0.000001691 34 1 0.000000763 0.000000853 0.000000182 35 1 0.000000256 -0.000002515 -0.000001364 36 1 -0.000000214 -0.000004858 -0.000002311 37 1 -0.000000871 -0.000003376 -0.000001395 38 1 -0.000000545 -0.000001980 -0.000000869 39 1 0.000002333 0.000002206 0.000000339 40 1 0.000002070 0.000000783 -0.000000312 41 1 0.000001513 0.000003063 0.000001029 42 1 0.000000698 0.000002342 0.000000948 43 1 -0.000000766 -0.000000587 -0.000000053 44 1 -0.000002660 -0.000001260 0.000000081 45 1 -0.000002258 -0.000000829 0.000000334 46 1 0.000003439 -0.000000182 -0.000001168 47 1 0.000003527 -0.000002320 -0.000002211 48 1 0.000003161 -0.000000813 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000118 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 3.64D-12 DEPred=-1.84D-11 R=-1.98D-01 Trust test=-1.98D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.93353401D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584585D-03 Quartic linear search produced a step of -0.48573. Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 -0.00000 0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.840777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964136 7.929878 6.648862 2 9 0 -2.037565 10.789949 2.893230 3 9 0 2.327130 9.578264 -0.075647 4 8 0 1.106912 8.410587 4.411567 5 7 0 1.141273 11.148657 5.066000 6 7 0 2.166214 10.869285 5.895508 7 7 0 2.746654 12.497948 4.439413 8 7 0 -0.478323 7.356349 6.487918 9 7 0 3.707291 4.247095 12.059651 10 6 0 3.101888 11.703064 5.483608 11 6 0 1.508036 12.114897 4.202014 12 6 0 -0.087006 10.386182 5.128832 13 6 0 -0.047953 9.169275 4.169091 14 6 0 -1.328001 8.296902 4.356262 15 6 0 -1.292904 7.067534 3.438558 16 6 0 -1.457418 7.850995 5.789333 17 6 0 -2.195866 7.247607 8.025630 18 6 0 -0.874424 7.014056 7.765965 19 6 0 2.936646 4.718737 11.336200 20 6 0 0.109127 6.433438 8.698337 21 6 0 -0.140622 6.390718 10.075606 22 6 0 0.781064 5.827107 10.943558 23 6 0 1.976465 5.303348 10.438319 24 6 0 2.241983 5.350262 9.066013 25 6 0 1.311268 5.912924 8.205223 26 6 0 0.046131 9.669476 2.732559 27 6 0 1.161506 9.374750 1.949900 28 6 0 1.245192 9.874588 0.659131 29 6 0 0.256638 10.669359 0.100959 30 6 0 -0.860702 10.970372 0.873278 31 6 0 -0.943753 10.468665 2.161026 32 1 0 4.072740 11.744211 5.955822 33 1 0 0.845914 12.498907 3.437792 34 1 0 1.017185 8.018941 5.297468 35 1 0 -2.197842 8.911712 4.109475 36 1 0 -2.752780 7.038146 8.926542 37 1 0 -1.053553 6.817863 10.477044 38 1 0 0.587986 5.796993 12.009898 39 1 0 3.171707 4.944723 8.683188 40 1 0 1.506389 5.947874 7.139674 41 1 0 1.959973 8.766576 2.354906 42 1 0 0.366804 11.039887 -0.911000 43 1 0 -1.666932 11.587399 0.494316 44 1 0 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6.238171 9.566616 5.032128 5.925716 18 C 2.540383 6.273262 8.849632 4.138596 5.333646 19 C 8.191568 11.527625 12.418404 8.057805 9.158747 20 C 3.985552 7.568801 9.580828 4.825048 6.040902 21 C 4.699343 8.633549 10.922371 6.141461 7.026905 22 C 6.073926 9.868245 11.742418 7.031888 7.936897 23 C 6.757824 10.155964 11.355235 6.836138 7.982919 24 C 6.292910 9.274049 10.072398 5.684878 7.129731 25 C 4.976891 7.950933 9.112602 4.546637 6.107088 26 C 5.236921 2.371300 3.619019 2.351410 2.971912 27 C 6.417852 3.623081 2.345834 2.644314 3.585699 28 C 7.574776 4.074994 1.341005 4.030286 4.588523 29 C 7.794433 3.615893 2.347043 4.940279 5.065958 30 C 6.857581 2.344731 3.605647 4.789937 4.649582 31 C 5.537875 1.354906 4.061304 3.675030 3.639863 32 H 8.034118 6.901153 6.642071 4.721642 3.120891 33 H 6.760435 3.395812 4.802959 4.210786 2.135760 34 H 4.205368 4.773924 5.746113 0.972757 3.140716 35 H 2.828372 2.243372 6.199590 3.356156 4.131411 36 H 2.455134 7.140618 10.644111 6.096377 6.853010 37 H 4.420620 8.617424 11.419638 6.632827 7.269969 38 H 6.775505 10.720857 12.782137 8.052005 8.784313 39 H 7.120267 9.737906 9.944859 5.875572 7.462943 40 H 4.914757 7.351027 8.118757 3.696905 5.610845 41 H 6.586727 4.512665 2.588674 2.254838 3.700623 42 H 8.827165 4.507285 2.583996 5.982533 6.027948 43 H 7.275894 2.555011 4.507107 5.755971 5.383196 44 H 4.111782 2.295065 6.112465 3.357627 2.080643 45 H 3.526814 3.830496 6.738975 2.718775 2.043214 46 H 4.207040 4.674907 5.559622 2.566785 5.119149 47 H 3.479343 4.404849 6.604570 3.910221 5.938444 48 H 4.615467 3.536406 4.889428 3.290651 5.219340 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436805 6.405691 0.000000 9 N 9.177417 11.272419 7.630926 0.000000 10 C 1.319218 1.359549 5.720182 9.960037 0.000000 11 C 2.202878 1.318052 5.640457 11.334968 2.086254 12 C 2.428617 3.600622 3.343670 10.006065 3.468298 13 C 3.282237 4.354648 2.974706 10.029489 4.250828 14 C 4.603908 5.853077 2.480030 10.054715 5.700594 15 C 5.696965 6.841720 3.169472 10.357609 6.707053 16 C 4.717209 6.410201 1.300509 8.887025 5.976553 17 C 6.056543 8.053293 2.307886 7.753945 7.374224 18 C 5.254225 7.365543 1.381110 6.861773 6.557973 19 C 8.247662 10.397975 6.490366 1.157463 9.113779 20 C 5.635973 7.865956 2.466337 5.387514 6.860034 21 C 6.546165 8.797800 3.730683 4.830941 7.734426 22 C 7.268081 9.521951 4.876204 3.507835 8.350099 23 C 7.186987 9.399060 5.083942 2.596179 8.171420 24 C 6.365333 8.529334 4.251003 3.510836 7.343784 25 C 5.534549 7.720375 2.869712 4.834514 6.643736 26 C 3.992310 4.266900 4.441658 11.393022 4.587091 27 C 4.337153 4.297061 5.230352 11.618130 4.655451 28 C 5.409006 4.840139 6.579270 12.949999 5.483268 29 C 6.104362 5.325983 7.232527 14.005813 6.175508 30 C 5.864745 5.297531 6.688165 13.827652 6.123243 31 C 4.876346 4.788334 5.350245 12.582644 5.378709 32 H 2.098565 2.150842 6.344180 9.674556 1.080385 33 H 3.230979 2.148501 6.123951 12.272585 3.147721 34 H 3.130875 4.877378 2.023053 8.196988 4.237145 35 H 5.105584 6.117025 3.321579 10.946896 6.145489 36 H 6.932625 8.954749 3.349821 7.703171 8.239684 37 H 6.911686 9.119097 4.066201 5.637298 8.128179 38 H 8.099674 10.338031 5.836169 3.483493 9.153898 39 H 6.624396 8.674187 4.894678 3.489131 7.477792 40 H 5.118946 7.192575 2.519459 5.651795 6.197612 41 H 4.123079 4.345938 5.001581 10.847161 4.440238 42 H 7.042410 6.034613 8.308229 15.017945 6.986523 43 H 6.661949 5.989377 7.432216 14.714595 6.902757 44 H 3.259394 3.979990 4.039774 10.911119 4.128402 45 H 2.504566 4.191965 2.723081 9.139583 3.742412 46 H 5.560757 6.838816 2.974304 9.622611 6.552436 47 H 6.609009 7.846263 3.468902 10.533243 7.683285 48 H 6.028161 6.827850 4.174231 11.317490 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430871 2.956597 2.519849 1.506411 2.483348 17 C 7.213144 4.763338 4.814481 3.913882 4.678568 18 C 6.663065 4.352670 4.273819 3.671171 4.347923 19 C 10.375004 8.932739 8.948886 8.928046 9.261678 20 C 7.379217 5.329542 5.293727 4.938770 5.480241 21 C 8.365607 6.359024 6.528084 6.144453 6.770246 22 C 9.247335 7.439741 7.599392 7.344420 7.884479 23 C 9.247060 7.634380 7.638512 7.541371 7.924504 24 C 8.364057 6.803387 6.618800 6.603728 6.863869 25 C 7.384366 5.606192 5.361125 5.240572 5.553011 26 C 3.205705 2.504699 1.524034 2.531523 3.010241 27 C 3.563777 3.561936 2.535709 3.626290 3.682863 28 C 4.200011 4.691984 3.806509 4.772756 4.695392 29 C 4.524845 5.047552 4.346576 5.123206 5.149155 30 C 4.242799 4.364588 3.842772 4.415540 4.690374 31 C 3.589844 3.090096 2.554055 3.111794 3.649889 32 H 3.129051 4.453273 5.177143 6.603827 7.549706 33 H 1.081621 2.862440 3.524237 4.819372 5.837325 34 H 4.268232 2.617538 1.931585 2.542249 3.114038 35 H 4.899234 2.769256 2.166084 1.093398 2.161027 36 H 8.139356 5.721739 5.872916 4.949942 5.678915 37 H 8.602111 6.501576 6.806662 6.302924 7.046979 38 H 10.085904 8.298514 8.558911 8.276393 8.866785 39 H 8.617432 7.270636 6.970662 7.085674 7.207303 40 H 6.830961 5.126497 4.649491 4.615093 4.773671 41 H 3.850624 3.808925 2.735909 3.877730 3.826520 42 H 5.347987 6.092031 5.429415 6.175790 6.119876 43 H 4.909755 5.041610 4.687472 5.084966 5.407185 44 H 2.750820 1.091679 2.187204 2.820508 4.242215 45 H 3.314889 1.091709 2.179466 2.760030 4.183188 46 H 5.977162 4.191800 2.764445 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787805 4.240592 2.809024 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237676 5.764881 10.338643 6.787225 27 C 4.890996 7.260247 6.598826 10.626956 7.436412 28 C 6.141499 8.544427 7.948743 11.976795 8.818220 29 C 6.575619 8.973493 8.566963 12.993190 9.585390 30 C 5.852707 8.172991 7.947437 12.766187 9.097027 31 C 4.503405 6.807098 6.584411 11.502303 7.754228 32 H 6.765168 7.987426 7.079930 8.921684 7.171884 33 H 5.695452 7.607683 7.195571 11.282156 8.062637 34 H 2.528596 4.285035 3.268250 7.144366 3.860609 35 H 2.120205 4.255057 4.326944 9.806608 5.702771 36 H 3.490096 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672974 3.405275 40 H 3.772194 4.022552 2.682771 4.600787 2.148847 41 H 4.930734 7.192731 6.354895 9.899622 7.007730 42 H 7.641419 10.040519 9.645605 14.019805 10.659509 43 H 6.483966 8.708287 8.626727 13.635171 9.850059 44 H 3.354176 5.081563 4.947954 9.821572 6.066604 45 H 2.562942 3.917241 3.497401 8.054338 4.422366 46 H 2.755922 4.794818 4.180340 8.563343 5.076364 47 H 2.696828 4.495043 4.398511 9.429384 5.584023 48 H 3.437351 5.711747 5.402554 10.237572 6.526038 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095297 9.064657 7.974335 6.757389 27 C 8.753690 9.675556 9.449536 8.246393 7.150926 28 C 10.135475 11.061960 10.819589 9.598895 8.523067 29 C 10.860855 11.886310 11.773397 10.611625 9.455951 30 C 10.304106 11.426246 11.474087 10.408324 9.168023 31 C 8.939533 10.082258 10.184387 9.166559 7.897608 32 H 7.961465 8.409801 8.122306 7.342175 6.832967 33 H 9.074349 10.042591 10.102554 9.204836 8.143717 34 H 5.179019 6.061206 5.892624 4.777438 3.602337 35 H 6.795755 8.068045 8.396391 7.547400 6.171040 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153974 8.794076 7.535893 6.541434 42 H 11.940594 12.956667 12.818187 11.637394 10.501585 43 H 11.006191 12.180324 12.314497 11.298473 10.026337 44 H 7.009811 8.170418 8.493579 7.737316 6.503319 45 H 5.354455 6.448463 6.740263 6.029047 4.845166 46 H 6.433740 7.419236 7.289225 6.132053 4.900414 47 H 6.785127 7.937616 8.078455 7.110157 5.798197 48 H 7.830440 8.931652 8.923171 7.811640 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489721 6.288518 7.070881 7.125302 33 H 3.023688 3.474735 3.842842 3.850837 3.438851 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739621 4.020372 4.968551 5.018167 4.061896 36 H 7.288568 8.333960 9.611414 10.006659 9.159554 37 H 8.325747 9.173677 10.536566 11.145123 10.464839 38 H 10.067708 10.692653 12.078850 12.871385 12.364742 39 H 8.215991 8.306818 9.612520 10.720249 10.656617 40 H 5.950239 6.228658 7.581870 8.567252 8.372355 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970370 4.894571 4.944685 4.015152 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350489 3.703002 4.814108 5.530138 5.300847 47 H 4.011209 4.738132 5.668117 6.001977 5.446019 48 H 2.670072 3.182471 3.949127 4.294567 3.925143 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992478 4.162024 0.000000 34 H 4.436631 4.862867 4.853640 0.000000 35 H 2.791648 7.124061 4.752219 3.541859 0.000000 36 H 7.798285 8.806812 8.537968 5.323981 5.198301 37 H 9.082763 8.425511 9.243014 5.706011 6.799966 38 H 11.007771 9.174134 10.884079 7.083642 8.937504 39 H 9.486282 7.381289 9.486264 5.055283 8.092460 40 H 7.157352 6.448657 7.553555 2.814670 5.629189 41 H 3.371398 5.128030 4.042780 3.179068 4.515197 42 H 3.388392 7.834748 4.611972 6.934997 6.025920 43 H 2.133653 7.924422 3.976090 6.558098 4.528857 44 H 2.785121 5.162858 2.717442 3.615219 2.595560 45 H 4.093635 4.587900 3.808332 2.507208 3.089904 46 H 4.294041 7.284418 6.152553 2.665260 3.062199 47 H 4.448209 8.523812 6.767998 3.942099 2.518468 48 H 3.120795 7.771674 5.644182 3.757230 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879637 10.194098 7.491463 5.571788 42 H 11.069010 12.228265 13.945840 11.707560 9.593780 43 H 9.642469 11.080595 13.085186 11.601518 9.275505 44 H 5.970090 7.005066 8.972217 8.267468 6.075598 45 H 4.825267 5.458165 7.269067 6.604319 4.537424 46 H 5.807181 6.869195 8.447710 6.360277 4.012968 47 H 5.387660 6.975018 8.873102 7.526489 5.129243 48 H 6.709969 8.108908 9.924257 8.078643 5.685075 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462856 5.941253 4.488306 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532083 6.495004 6.137251 4.755934 4.368290 47 H 4.903768 6.924685 6.030561 4.929584 4.843698 48 H 3.521094 5.198983 4.637139 4.447557 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368832 0.0723255 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242875397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000010 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000010 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1110 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2367 857. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000004214 -0.000002097 2 9 -0.000001186 -0.000001898 -0.000000560 3 9 0.000001986 0.000004346 0.000001519 4 8 0.000000744 0.000001346 0.000000342 5 7 -0.000002887 0.000001171 0.000001389 6 7 -0.000003103 0.000002099 0.000001985 7 7 -0.000004065 0.000003289 0.000002788 8 7 0.000000783 -0.000001382 -0.000000797 9 7 0.000001290 0.000001646 0.000000492 10 6 -0.000003819 0.000003206 0.000002737 11 6 -0.000003485 0.000001756 0.000001906 12 6 -0.000002081 -0.000000433 0.000000483 13 6 0.000000052 0.000000037 -0.000000031 14 6 0.000000796 -0.000001583 -0.000001058 15 6 0.000002971 -0.000001184 -0.000001495 16 6 0.000000700 -0.000002278 -0.000001300 17 6 0.000000087 -0.000003962 -0.000001984 18 6 0.000000480 -0.000002271 -0.000001245 19 6 0.000001173 0.000000917 0.000000111 20 6 0.000000593 -0.000001459 -0.000000894 21 6 -0.000000171 -0.000002198 -0.000001096 22 6 -0.000000027 -0.000001436 -0.000000639 23 6 0.000000888 0.000000191 -0.000000217 24 6 0.000001763 0.000000947 -0.000000108 25 6 0.000001430 0.000000202 -0.000000384 26 6 0.000000184 0.000000600 0.000000296 27 6 0.000001018 0.000002272 0.000000743 28 6 0.000001159 0.000002815 0.000001046 29 6 0.000000547 0.000001829 0.000000761 30 6 -0.000000249 0.000000265 0.000000128 31 6 -0.000000397 -0.000000318 -0.000000003 32 1 -0.000004114 0.000004267 0.000003326 33 1 -0.000003565 0.000001308 0.000001735 34 1 0.000000673 0.000000833 0.000000247 35 1 0.000000293 -0.000002574 -0.000001339 36 1 -0.000000251 -0.000004900 -0.000002327 37 1 -0.000000874 -0.000003471 -0.000001421 38 1 -0.000000554 -0.000002057 -0.000000829 39 1 0.000002391 0.000002217 0.000000359 40 1 0.000002092 0.000000788 -0.000000224 41 1 0.000001508 0.000003028 0.000001017 42 1 0.000000700 0.000002342 0.000000922 43 1 -0.000000746 -0.000000580 -0.000000058 44 1 -0.000002629 -0.000001296 0.000000201 45 1 -0.000002202 -0.000000877 0.000000238 46 1 0.000003469 -0.000000250 -0.000001124 47 1 0.000003528 -0.000002302 -0.000002229 48 1 0.000003149 -0.000000791 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004900 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000035 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 6.82D-12 DEPred=-2.84D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.52955356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.943077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964133 7.929888 6.648863 2 9 0 -2.037566 10.789951 2.893236 3 9 0 2.327123 9.578273 -0.075652 4 8 0 1.106913 8.410585 4.411563 5 7 0 1.141274 11.148652 5.066000 6 7 0 2.166209 10.869287 5.895517 7 7 0 2.746660 12.497933 4.439408 8 7 0 -0.478324 7.356343 6.487915 9 7 0 3.707292 4.247108 12.059657 10 6 0 3.101887 11.703060 5.483614 11 6 0 1.508043 12.114881 4.202005 12 6 0 -0.087006 10.386177 5.128833 13 6 0 -0.047953 9.169272 4.169089 14 6 0 -1.328000 8.296897 4.356259 15 6 0 -1.292899 7.067528 3.438557 16 6 0 -1.457418 7.850992 5.789331 17 6 0 -2.195865 7.247614 8.025630 18 6 0 -0.874425 7.014055 7.765964 19 6 0 2.936648 4.718746 11.336203 20 6 0 0.109126 6.433436 8.698336 21 6 0 -0.140625 6.390717 10.075605 22 6 0 0.781062 5.827108 10.943558 23 6 0 1.976465 5.303352 10.438320 24 6 0 2.241984 5.350265 9.066015 25 6 0 1.311267 5.912925 8.205224 26 6 0 0.046128 9.669476 2.732558 27 6 0 1.161502 9.374752 1.949896 28 6 0 1.245187 9.874596 0.659129 29 6 0 0.256634 10.669372 0.100963 30 6 0 -0.860705 10.970382 0.873284 31 6 0 -0.943755 10.468669 2.161030 32 1 0 4.072736 11.744210 5.955833 33 1 0 0.845927 12.498884 3.437775 34 1 0 1.017186 8.018935 5.297462 35 1 0 -2.197842 8.911704 4.109470 36 1 0 -2.752778 7.038160 8.926544 37 1 0 -1.053557 6.817859 10.477043 38 1 0 0.587983 5.796994 12.009898 39 1 0 3.171709 4.944728 8.683191 40 1 0 1.506390 5.947874 7.139675 41 1 0 1.959969 8.766574 2.354899 42 1 0 0.366799 11.039904 -0.910995 43 1 0 -1.666934 11.587413 0.494326 44 1 0 -0.928727 11.038040 4.887287 45 1 0 -0.183388 10.043580 6.160902 46 1 0 -0.398687 6.477201 3.647632 47 1 0 -2.175107 6.444818 3.602894 48 1 0 -1.273766 7.373838 2.390216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810740 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670117 4.225452 4.794529 0.000000 5 N 5.451629 3.867116 5.505353 2.815400 0.000000 6 N 5.960537 5.166402 6.111257 3.060954 1.347826 7 N 7.639495 5.310054 5.393161 4.404084 2.188708 8 N 2.556190 5.209858 7.475822 2.817026 4.361943 9 N 9.345988 12.642605 13.326361 9.087896 10.155147 10 C 7.238179 5.827332 6.001700 3.996199 2.079849 11 C 6.595577 4.004954 5.040200 3.731839 1.347073 12 C 4.076973 2.994263 5.793737 2.417205 1.447062 13 C 4.023613 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976448 5.885889 2.438193 3.838431 15 C 3.720585 3.835145 5.635429 2.917129 5.022882 16 C 1.736436 4.166703 7.190568 2.964318 4.260395 17 C 1.717912 6.238163 9.566617 5.032129 5.925707 18 C 2.540383 6.273258 8.849636 4.138598 5.333642 19 C 8.191569 11.527620 12.418412 8.057807 9.158740 20 C 3.985553 7.568797 9.580834 4.825052 6.040899 21 C 4.699342 8.633544 10.922377 6.141465 7.026903 22 C 6.073926 9.868240 11.742424 7.031891 7.936893 23 C 6.757825 10.155959 11.355242 6.836141 7.982913 24 C 6.292912 9.274046 10.072406 5.684881 7.129725 25 C 4.976892 7.950930 9.112609 4.546640 6.107084 26 C 5.236916 2.371300 3.619019 2.351410 2.971911 27 C 6.417849 3.623081 2.345834 2.644315 3.585699 28 C 7.574772 4.074994 1.341006 4.030286 4.588522 29 C 7.794428 3.615893 2.347044 4.940280 5.065954 30 C 6.857574 2.344731 3.605647 4.789937 4.649577 31 C 5.537868 1.354906 4.061305 3.675030 3.639859 32 H 8.034106 6.901152 6.642082 4.721645 3.120891 33 H 6.760426 3.395807 4.802924 4.210767 2.135760 34 H 4.205367 4.773923 5.746114 0.972757 3.140717 35 H 2.828370 2.243374 6.199587 3.356156 4.131414 36 H 2.455134 7.140607 10.644111 6.096378 6.852998 37 H 4.420619 8.617419 11.419643 6.632831 7.269968 38 H 6.775505 10.720851 12.782143 8.052008 8.784309 39 H 7.120269 9.737903 9.944868 5.875573 7.462936 40 H 4.914759 7.351026 8.118765 3.696907 5.610840 41 H 6.586725 4.512665 2.588674 2.254840 3.700625 42 H 8.827160 4.507285 2.583996 5.982534 6.027944 43 H 7.275887 2.555011 4.507107 5.755971 5.383191 44 H 4.111768 2.295062 6.112466 3.357627 2.080643 45 H 3.526804 3.830494 6.738974 2.718774 2.043214 46 H 4.207041 4.674918 5.559635 2.566787 5.119151 47 H 3.479356 4.404851 6.604568 3.910222 5.938444 48 H 4.615475 3.536418 4.889421 3.290641 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436808 6.405689 0.000000 9 N 9.177408 11.272405 7.630926 0.000000 10 C 1.319218 1.359549 5.720182 9.960024 0.000000 11 C 2.202878 1.318052 5.640454 11.334957 2.086254 12 C 2.428616 3.600623 3.343670 10.006058 3.468297 13 C 3.282242 4.354643 2.974707 10.029488 4.250829 14 C 4.603912 5.853074 2.480030 10.054715 5.700594 15 C 5.696969 6.841713 3.169469 10.357608 6.707053 16 C 4.717208 6.410197 1.300509 8.887025 5.976550 17 C 6.056532 8.053284 2.307886 7.753946 7.374213 18 C 5.254220 7.365538 1.381110 6.861773 6.557968 19 C 8.247654 10.397963 6.490366 1.157463 9.113767 20 C 5.635970 7.865951 2.466337 5.387514 6.860029 21 C 6.546160 8.797797 3.730683 4.830940 7.734420 22 C 7.268075 9.521946 4.876204 3.507834 8.350092 23 C 7.186981 9.399050 5.083942 2.596179 8.171411 24 C 6.365328 8.529323 4.251002 3.510837 7.343775 25 C 5.534546 7.720366 2.869711 4.834515 6.643730 26 C 3.992317 4.266893 4.441660 11.393023 4.587094 27 C 4.337165 4.297052 5.230355 11.618134 4.655456 28 C 5.409016 4.840127 6.579273 12.950005 5.483271 29 C 6.104367 5.325971 7.232529 14.005816 6.175508 30 C 5.864747 5.297522 6.688167 13.827652 6.123242 31 C 4.876348 4.788328 5.350246 12.582642 5.378708 32 H 2.098565 2.150842 6.344181 9.674541 1.080385 33 H 3.230979 2.148501 6.123946 12.272574 3.147721 34 H 3.130883 4.877372 2.023056 8.196990 4.237146 35 H 5.105588 6.117026 3.321580 10.946896 6.145491 36 H 6.932611 8.954738 3.349820 7.703173 8.239670 37 H 6.911681 9.119097 4.066202 5.637297 8.128175 38 H 8.099667 10.338026 5.836169 3.483491 9.153890 39 H 6.624391 8.674172 4.894677 3.489133 7.477782 40 H 5.118944 7.192564 2.519457 5.651796 6.197605 41 H 4.123095 4.345929 5.001584 10.847168 4.440246 42 H 7.042414 6.034600 8.308232 15.017949 6.986523 43 H 6.661948 5.989369 7.432217 14.714594 6.902754 44 H 3.259392 3.979994 4.039773 10.911110 4.128402 45 H 2.504561 4.191965 2.723080 9.139573 3.742409 46 H 5.560764 6.838811 2.974296 9.622606 6.552438 47 H 6.609014 7.846257 3.468904 10.533252 7.683285 48 H 6.028161 6.827837 4.174227 11.317485 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331489 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822706 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956594 2.519848 1.506411 2.483349 17 C 7.213136 4.763328 4.814479 3.913881 4.678571 18 C 6.663061 4.352665 4.273818 3.671171 4.347923 19 C 10.374994 8.932732 8.948885 8.928046 9.261677 20 C 7.379213 5.329539 5.293728 4.938770 5.480240 21 C 8.365605 6.359020 6.528085 6.144453 6.770246 22 C 9.247331 7.439737 7.599392 7.344420 7.884478 23 C 9.247052 7.634375 7.638512 7.541370 7.924503 24 C 8.364047 6.803382 6.618799 6.603728 6.863867 25 C 7.384358 5.606188 5.361125 5.240571 5.553009 26 C 3.205694 2.504699 1.524033 2.531523 3.010243 27 C 3.563761 3.561937 2.535709 3.626290 3.682862 28 C 4.199993 4.691983 3.806509 4.772756 4.695394 29 C 4.524828 5.047550 4.346576 5.123207 5.149161 30 C 4.242786 4.364585 3.842772 4.415541 4.690382 31 C 3.589834 3.090093 2.554055 3.111795 3.649895 32 H 3.129051 4.453272 5.177145 6.603829 7.549706 33 H 1.081621 2.862441 3.524224 4.819364 5.837311 34 H 4.268224 2.617539 1.931585 2.542247 3.114032 35 H 4.899234 2.769260 2.166084 1.093398 2.161026 36 H 8.139347 5.721728 5.872912 4.949941 5.678919 37 H 8.602112 6.501574 6.806663 6.302925 7.046979 38 H 10.085901 8.298510 8.558911 8.276394 8.866784 39 H 8.617419 7.270630 6.970661 7.085673 7.207301 40 H 6.830950 5.126493 4.649491 4.615093 4.773669 41 H 3.850609 3.808928 2.735910 3.877729 3.826515 42 H 5.347970 6.092029 5.429414 6.175791 6.119883 43 H 4.909744 5.041606 4.687472 5.084968 5.407195 44 H 2.750827 1.091679 2.187205 2.820510 4.242217 45 H 3.314891 1.091709 2.179467 2.760032 4.183188 46 H 5.977155 4.191801 2.764449 2.162653 1.091702 47 H 6.787793 4.714124 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937291 3.764350 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724373 1.399728 26 C 3.861528 6.237673 5.764881 10.338643 6.787226 27 C 4.890996 7.260246 6.598828 10.626961 7.436416 28 C 6.141499 8.544426 7.948745 11.976800 8.818224 29 C 6.575619 8.973490 8.566964 12.993192 9.585392 30 C 5.852707 8.172986 7.947436 12.766187 9.097027 31 C 4.503404 6.807092 6.584409 11.502302 7.754227 32 H 6.765166 7.987414 7.079925 8.921672 7.171879 33 H 5.695446 7.607676 7.195566 11.282146 8.062632 34 H 2.528597 4.285036 3.268253 7.144367 3.860612 35 H 2.120205 4.255056 4.326945 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817169 2.738427 2.724065 4.589789 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672975 3.405275 40 H 3.772194 4.022553 2.682771 4.600787 2.148847 41 H 4.930735 7.192732 6.354899 9.899629 7.007736 42 H 7.641419 10.040517 9.645606 14.019808 10.659512 43 H 6.483966 8.708281 8.626725 13.635170 9.850058 44 H 3.354172 5.081551 4.947947 9.821564 6.066598 45 H 2.562939 3.917231 3.497395 8.054330 4.422361 46 H 2.755918 4.794815 4.180334 8.563337 5.076357 47 H 2.696833 4.495053 4.398517 9.429392 5.584029 48 H 3.437351 5.711750 5.402553 10.237567 6.526035 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095298 9.064657 7.974337 6.757391 27 C 8.753694 9.675560 9.449540 8.246398 7.150930 28 C 10.135478 11.061964 10.819594 9.598901 8.523072 29 C 10.860856 11.886312 11.773400 10.611629 9.455955 30 C 10.304105 11.426246 11.474087 10.408325 9.168025 31 C 8.939531 10.082256 10.184386 9.166559 7.897608 32 H 7.961458 8.409793 8.122296 7.342167 6.832961 33 H 9.074347 10.042588 10.102546 9.204825 8.143707 34 H 5.179023 6.061210 5.892626 4.777439 3.602339 35 H 6.795755 8.068046 8.396392 7.547400 6.171040 36 H 2.926239 4.245353 5.259351 5.274097 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153980 8.794083 7.535900 6.541440 42 H 11.940595 12.956669 12.818191 11.637398 10.501590 43 H 11.006189 12.180322 12.314496 11.298473 10.026338 44 H 7.009805 8.170411 8.493572 7.737310 6.503314 45 H 5.354451 6.448457 6.740255 6.029039 4.845159 46 H 6.433732 7.419229 7.289219 6.132047 4.900408 47 H 6.785134 7.937622 8.078462 7.110164 5.798203 48 H 7.830437 8.931649 8.923166 7.811634 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559459 5.489731 6.288526 7.070885 7.125304 33 H 3.023666 3.474705 3.842808 3.850805 3.438826 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968548 5.018165 4.061895 36 H 7.288564 8.333959 9.611412 10.006655 9.159548 37 H 8.325748 9.173681 10.536569 11.145124 10.464837 38 H 10.067709 10.692657 12.078854 12.871386 12.364741 39 H 8.215993 8.306823 9.612526 10.720254 10.656618 40 H 5.950241 6.228663 7.581876 8.567257 8.372358 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894571 4.944683 4.015149 45 H 3.456324 4.470864 5.686729 6.108035 5.410788 46 H 3.350499 3.703012 4.814122 5.530154 5.300863 47 H 4.011208 4.738130 5.668116 6.001978 5.446021 48 H 2.670070 3.182462 3.949123 4.294572 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992459 4.162024 0.000000 34 H 4.436630 4.862870 4.853628 0.000000 35 H 2.791647 7.124064 4.752216 3.541859 0.000000 36 H 7.798278 8.806797 8.537960 5.323982 5.198300 37 H 9.082761 8.425506 9.243017 5.706016 6.799967 38 H 11.007769 9.174125 10.884078 7.083646 8.937505 39 H 9.486283 7.381279 9.486249 5.055283 8.092460 40 H 7.157353 6.448652 7.553542 2.814670 5.629189 41 H 3.371398 5.128043 4.042752 3.179069 4.515194 42 H 3.388392 7.834752 4.611940 6.934998 6.025918 43 H 2.133654 7.924422 3.976071 6.558098 4.528857 44 H 2.785119 5.162858 2.717452 3.615220 2.595565 45 H 4.093633 4.587895 3.808336 2.507208 3.089909 46 H 4.294055 7.284422 6.152542 2.665254 3.062199 47 H 4.448210 8.523814 6.767985 3.942098 2.518464 48 H 3.120803 7.771670 5.644163 3.757218 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879643 10.194104 7.491469 5.571794 42 H 11.069006 12.228266 13.945842 11.707566 9.593786 43 H 9.642461 11.080591 13.085182 11.601519 9.275508 44 H 5.970075 7.005061 8.972210 8.267461 6.075593 45 H 4.825256 5.458163 7.269062 6.604310 4.537417 46 H 5.807179 6.869189 8.447703 6.360271 4.012963 47 H 5.387672 6.975024 8.873109 7.526495 5.129249 48 H 6.709974 8.108907 9.924254 8.078636 5.685068 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941251 4.488303 0.000000 45 H 4.550866 7.162897 6.057591 1.779488 0.000000 46 H 3.532089 6.495022 6.137268 4.755937 4.368288 47 H 4.903763 6.924687 6.030565 4.929585 4.843700 48 H 3.521079 5.198989 4.637154 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723255 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2248539998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000008 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3082 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3048 1656. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000004456 -0.000002159 2 9 -0.000001271 -0.000001854 -0.000000564 3 9 0.000001905 0.000004364 0.000001572 4 8 0.000000706 0.000001266 0.000000460 5 7 -0.000002935 0.000000981 0.000001424 6 7 -0.000002956 0.000001932 0.000001841 7 7 -0.000004208 0.000003140 0.000002927 8 7 0.000000793 -0.000001315 -0.000000972 9 7 0.000001249 0.000001564 0.000000351 10 6 -0.000003669 0.000003389 0.000002709 11 6 -0.000003635 0.000002008 0.000002043 12 6 -0.000001923 -0.000000320 0.000000354 13 6 -0.000000124 -0.000000052 0.000000101 14 6 0.000001043 -0.000001503 -0.000001017 15 6 0.000002839 -0.000001221 -0.000001424 16 6 0.000000577 -0.000002205 -0.000001262 17 6 -0.000000024 -0.000003874 -0.000001843 18 6 0.000000460 -0.000002259 -0.000001280 19 6 0.000000998 0.000001097 0.000000125 20 6 0.000000606 -0.000001411 -0.000000884 21 6 -0.000000123 -0.000002234 -0.000000981 22 6 0.000000085 -0.000001453 -0.000000761 23 6 0.000001025 0.000000101 -0.000000168 24 6 0.000001601 0.000000990 0.000000031 25 6 0.000001596 0.000000143 -0.000000374 26 6 0.000000241 0.000000652 0.000000157 27 6 0.000001035 0.000002245 0.000000826 28 6 0.000001205 0.000002829 0.000000929 29 6 0.000000569 0.000001814 0.000000712 30 6 -0.000000247 0.000000211 0.000000236 31 6 -0.000000364 -0.000000354 -0.000000142 32 1 -0.000004109 0.000004231 0.000003326 33 1 -0.000003524 0.000001368 0.000001738 34 1 0.000000692 0.000000898 0.000000176 35 1 0.000000328 -0.000002532 -0.000001326 36 1 -0.000000250 -0.000004937 -0.000002318 37 1 -0.000000887 -0.000003442 -0.000001421 38 1 -0.000000559 -0.000002063 -0.000000846 39 1 0.000002369 0.000002197 0.000000356 40 1 0.000002076 0.000000781 -0.000000262 41 1 0.000001511 0.000003072 0.000001048 42 1 0.000000705 0.000002315 0.000000929 43 1 -0.000000783 -0.000000607 -0.000000047 44 1 -0.000002683 -0.000001296 0.000000174 45 1 -0.000002207 -0.000000856 0.000000244 46 1 0.000003504 -0.000000216 -0.000001170 47 1 0.000003561 -0.000002308 -0.000002201 48 1 0.000003161 -0.000000819 -0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004937 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000056 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.27D-11 DEPred=-7.94D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.94380879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 0.00000 0.00000 -0.00000 -0.00000 2.16388 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 -0.00000 -0.00000 3.12137 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10958 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 -0.00000 -0.00000 1.16885 D6 -0.95556 -0.00000 0.00000 -0.00000 -0.00000 -0.95556 D7 -3.05166 0.00000 0.00000 -0.00000 -0.00000 -3.05166 D8 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D11 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D12 -3.07273 -0.00000 0.00000 -0.00000 -0.00000 -3.07273 D13 0.07424 -0.00000 0.00000 -0.00000 -0.00000 0.07424 D14 -1.58703 0.00000 0.00000 0.00002 0.00002 -1.58701 D15 2.55855 0.00000 0.00000 0.00002 0.00002 2.55857 D16 0.50386 0.00000 0.00000 0.00002 0.00002 0.50388 D17 1.46809 0.00000 0.00000 0.00002 0.00002 1.46812 D18 -0.66952 0.00000 0.00000 0.00002 0.00002 -0.66949 D19 -2.72421 0.00000 0.00000 0.00003 0.00003 -2.72418 D20 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13692 -0.00000 0.00000 0.00000 0.00000 -3.13692 D24 0.00720 0.00000 0.00000 -0.00000 -0.00000 0.00720 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D28 0.01187 -0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13904 -0.00000 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0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.366723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964130 7.929890 6.648865 2 9 0 -2.037567 10.789946 2.893227 3 9 0 2.327130 9.578267 -0.075649 4 8 0 1.106915 8.410592 4.411568 5 7 0 1.141270 11.148663 5.065998 6 7 0 2.166215 10.869290 5.895501 7 7 0 2.746644 12.497961 4.439412 8 7 0 -0.478320 7.356349 6.487919 9 7 0 3.707280 4.247072 12.059650 10 6 0 3.101885 11.703074 5.483601 11 6 0 1.508026 12.114909 4.202016 12 6 0 -0.087007 10.386184 5.128831 13 6 0 -0.047951 9.169277 4.169091 14 6 0 -1.327996 8.296900 4.356262 15 6 0 -1.292892 7.067529 3.438563 16 6 0 -1.457414 7.850998 5.789334 17 6 0 -2.195862 7.247619 8.025634 18 6 0 -0.874421 7.014061 7.765967 19 6 0 2.936639 4.718721 11.336200 20 6 0 0.109128 6.433438 8.698339 21 6 0 -0.140619 6.390723 10.075609 22 6 0 0.781064 5.827106 10.943559 23 6 0 1.976461 5.303338 10.438320 24 6 0 2.241977 5.350248 9.066013 25 6 0 1.311264 5.912916 8.205224 26 6 0 0.046132 9.669477 2.732557 27 6 0 1.161508 9.374753 1.949899 28 6 0 1.245192 9.874589 0.659128 29 6 0 0.256636 10.669356 0.100956 30 6 0 -0.860705 10.970367 0.873274 31 6 0 -0.943755 10.468662 2.161023 32 1 0 4.072739 11.744219 5.955811 33 1 0 0.845900 12.498922 3.437800 34 1 0 1.017189 8.018946 5.297468 35 1 0 -2.197839 8.911706 4.109472 36 1 0 -2.752775 7.038163 8.926547 37 1 0 -1.053547 6.817874 10.477047 38 1 0 0.587987 5.796995 12.009900 39 1 0 3.171697 4.944701 8.683188 40 1 0 1.506384 5.947862 7.139675 41 1 0 1.959976 8.766582 2.354906 42 1 0 0.366799 11.039882 -0.911005 43 1 0 -1.666938 11.587391 0.494312 44 1 0 -0.928729 11.038045 4.887282 45 1 0 -0.183390 10.043589 6.160901 46 1 0 -0.398678 6.477206 3.647640 47 1 0 -2.175098 6.444817 3.602904 48 1 0 -1.273761 7.373836 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810744 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670116 4.225453 4.794528 0.000000 5 N 5.451631 3.867121 5.505356 2.815403 0.000000 6 N 5.960543 5.166404 6.111241 3.060942 1.347826 7 N 7.639496 5.310055 5.393179 4.404097 2.188708 8 N 2.556190 5.209861 7.475820 2.817025 4.361946 9 N 9.345986 12.642618 13.326362 9.087902 10.155173 10 C 7.238183 5.827333 6.001693 3.996197 2.079849 11 C 6.595577 4.004958 5.040229 3.731858 1.347073 12 C 4.076975 2.994267 5.793738 2.417205 1.447061 13 C 4.023614 2.865828 4.881198 1.402895 2.477228 14 C 2.840363 2.976448 5.885889 2.438192 3.838431 15 C 3.720583 3.835143 5.635428 2.917127 5.022883 16 C 1.736436 4.166705 7.190568 2.964317 4.260396 17 C 1.717912 6.238168 9.566617 5.032128 5.925710 18 C 2.540383 6.273262 8.849635 4.138598 5.333646 19 C 8.191568 11.527632 12.418413 8.057812 9.158763 20 C 3.985552 7.568804 9.580832 4.825052 6.040908 21 C 4.699343 8.633550 10.922374 6.141463 7.026908 22 C 6.073926 9.868248 11.742422 7.031891 7.936904 23 C 6.757824 10.155969 11.355242 6.836145 7.982932 24 C 6.292910 9.274056 10.072407 5.684887 7.129747 25 C 4.976890 7.950938 9.112609 4.546645 6.107102 26 C 5.236918 2.371300 3.619019 2.351410 2.971913 27 C 6.417850 3.623081 2.345834 2.644315 3.585700 28 C 7.574773 4.074994 1.341005 4.030286 4.588526 29 C 7.794429 3.615893 2.347043 4.940280 5.065961 30 C 6.857576 2.344731 3.605647 4.789937 4.649584 31 C 5.537870 1.354906 4.061304 3.675031 3.639864 32 H 8.034112 6.901152 6.642064 4.721638 3.120891 33 H 6.760424 3.395813 4.802978 4.210795 2.135760 34 H 4.205366 4.773924 5.746113 0.972757 3.140718 35 H 2.828371 2.243373 6.199587 3.356155 4.131413 36 H 2.455134 7.140613 10.644111 6.096377 6.853003 37 H 4.420621 8.617423 11.419639 6.632827 7.269966 38 H 6.775506 10.720859 12.782141 8.052008 8.784318 39 H 7.120267 9.737914 9.944871 5.875582 7.462965 40 H 4.914756 7.351033 8.118766 3.696915 5.610863 41 H 6.586726 4.512665 2.588674 2.254839 3.700623 42 H 8.827161 4.507285 2.583996 5.982534 6.027952 43 H 7.275888 2.555011 4.507107 5.755972 5.383199 44 H 4.111771 2.295067 6.112468 3.357627 2.080642 45 H 3.526805 3.830498 6.738975 2.718774 2.043214 46 H 4.207041 4.674914 5.559630 2.566784 5.119150 47 H 3.479353 4.404850 6.604568 3.910220 5.938444 48 H 4.615473 3.536414 4.889422 3.290642 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436809 6.405696 0.000000 9 N 9.177439 11.272445 7.630927 0.000000 10 C 1.319218 1.359549 5.720186 9.960064 0.000000 11 C 2.202878 1.318052 5.640462 11.334989 2.086254 12 C 2.428617 3.600622 3.343673 10.006077 3.468298 13 C 3.282234 4.354649 2.974708 10.029496 4.250826 14 C 4.603906 5.853078 2.480029 10.054715 5.700593 15 C 5.696960 6.841721 3.169466 10.357598 6.707050 16 C 4.717207 6.410200 1.300509 8.887025 5.976552 17 C 6.056540 8.053288 2.307886 7.753945 7.374220 18 C 5.254227 7.365545 1.381110 6.861773 6.557976 19 C 8.247682 10.397998 6.490366 1.157463 9.113803 20 C 5.635981 7.865964 2.466337 5.387514 6.860043 21 C 6.546170 8.797805 3.730683 4.830941 7.734432 22 C 7.268092 9.521962 4.876204 3.507835 8.350111 23 C 7.187004 9.399078 5.083942 2.596179 8.171440 24 C 6.365352 8.529357 4.251003 3.510836 7.343808 25 C 5.534565 7.720394 2.869712 4.834514 6.643755 26 C 3.992307 4.266901 4.441661 11.393030 4.587089 27 C 4.337148 4.297064 5.230355 11.618138 4.655448 28 C 5.409003 4.840143 6.579272 12.950008 5.483266 29 C 6.104361 5.325987 7.232529 14.005822 6.175507 30 C 5.864744 5.297533 6.688167 13.827660 6.123243 31 C 4.876345 4.788335 5.350247 12.582652 5.378708 32 H 2.098565 2.150842 6.344184 9.674587 1.080385 33 H 3.230979 2.148501 6.123956 12.272605 3.147721 34 H 3.130873 4.877382 2.023055 8.196995 4.237146 35 H 5.105585 6.117026 3.321580 10.946898 6.145489 36 H 6.932621 8.954742 3.349821 7.703171 8.239680 37 H 6.911686 9.119095 4.066201 5.637298 8.128179 38 H 8.099682 10.338039 5.836169 3.483493 9.153908 39 H 6.624420 8.674217 4.894679 3.489130 7.477822 40 H 5.118964 7.192598 2.519459 5.651795 6.197634 41 H 4.123072 4.345941 5.001584 10.847170 4.440233 42 H 7.042408 6.034618 8.308231 15.017955 6.986523 43 H 6.661950 5.989379 7.432217 14.714603 6.902758 44 H 3.259396 3.979989 4.039775 10.911130 4.128403 45 H 2.504568 4.191965 2.723083 9.139594 3.742413 46 H 5.560752 6.838820 2.974294 9.622594 6.552434 47 H 6.609006 7.846263 3.468899 10.533234 7.683283 48 H 6.028152 6.827848 4.174225 11.317476 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331500 1.550319 0.000000 14 C 4.758571 2.549907 1.560318 0.000000 15 C 5.822718 3.914670 2.549685 1.534522 0.000000 16 C 5.430870 2.956595 2.519849 1.506411 2.483348 17 C 7.213137 4.763332 4.814480 3.913882 4.678569 18 C 6.663066 4.352669 4.273820 3.671171 4.347919 19 C 10.375023 8.932749 8.948893 8.928046 9.261668 20 C 7.379224 5.329546 5.293730 4.938770 5.480235 21 C 8.365610 6.359025 6.528086 6.144453 6.770242 22 C 9.247343 7.439745 7.599395 7.344420 7.884473 23 C 9.247076 7.634389 7.638518 7.541371 7.924496 24 C 8.364077 6.803398 6.618807 6.603728 6.863858 25 C 7.384383 5.606201 5.361131 5.240571 5.553001 26 C 3.205711 2.504700 1.524034 2.531523 3.010243 27 C 3.563784 3.561936 2.535709 3.626290 3.682864 28 C 4.200020 4.691985 3.806510 4.772756 4.695393 29 C 4.524853 5.047554 4.346577 5.123206 5.149157 30 C 4.242804 4.364590 3.842773 4.415540 4.690377 31 C 3.589848 3.090098 2.554056 3.111795 3.649892 32 H 3.129051 4.453273 5.177140 6.603825 7.549700 33 H 1.081621 2.862440 3.524243 4.819376 5.837334 34 H 4.268237 2.617538 1.931585 2.542247 3.114032 35 H 4.899235 2.769259 2.166084 1.093398 2.161027 36 H 8.139347 5.721732 5.872914 4.949942 5.678916 37 H 8.602107 6.501573 6.806661 6.302924 7.046976 38 H 10.085909 8.298517 8.558913 8.276394 8.866779 39 H 8.617458 7.270650 6.970671 7.085673 7.207291 40 H 6.830981 5.126509 4.649499 4.615092 4.773660 41 H 3.850632 3.808925 2.735909 3.877730 3.826519 42 H 5.347996 6.092034 5.429415 6.175790 6.119878 43 H 4.909760 5.041612 4.687472 5.084965 5.407188 44 H 2.750818 1.091679 2.187204 2.820508 4.242216 45 H 3.314888 1.091709 2.179466 2.760030 4.183187 46 H 5.977169 4.191800 2.764448 2.162653 1.091702 47 H 6.787804 4.714123 3.502572 2.171484 1.092275 48 H 5.787807 4.240591 2.809021 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237675 5.764882 10.338650 6.787228 27 C 4.890997 7.260247 6.598828 10.626964 7.436416 28 C 6.141499 8.544426 7.948745 11.976804 8.818224 29 C 6.575619 8.973491 8.566964 12.993198 9.585393 30 C 5.852706 8.172989 7.947438 12.766194 9.097029 31 C 4.503405 6.807095 6.584412 11.502310 7.754231 32 H 6.765167 7.987423 7.079934 8.921711 7.171894 33 H 5.695452 7.607675 7.195571 11.282174 8.062642 34 H 2.528596 4.285035 3.268252 7.144372 3.860613 35 H 2.120205 4.255058 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192732 6.354898 9.899631 7.007734 42 H 7.641419 10.040518 9.645606 14.019813 10.659512 43 H 6.483965 8.708283 8.626727 13.635178 9.850061 44 H 3.354172 5.081555 4.947951 9.821581 6.066605 45 H 2.562939 3.917234 3.497400 8.054348 4.422369 46 H 2.755918 4.794814 4.180331 8.563327 5.076352 47 H 2.696830 4.495049 4.398511 9.429376 5.584020 48 H 3.437351 5.711749 5.402551 10.237560 6.526031 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064663 7.974343 6.757396 27 C 8.753692 9.675560 9.449543 8.246402 7.150933 28 C 10.135477 11.061964 10.819597 9.598904 8.523074 29 C 10.860857 11.886314 11.773404 10.611633 9.455958 30 C 10.304107 11.426250 11.474094 10.408331 9.168029 31 C 8.939535 10.082261 10.184393 9.166566 7.897614 32 H 7.961472 8.409815 8.122328 7.342201 6.832986 33 H 9.074350 10.042598 10.102568 9.204855 8.143733 34 H 5.179021 6.061210 5.892630 4.777446 3.602345 35 H 6.795756 8.068047 8.396393 7.547401 6.171040 36 H 2.926240 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346643 9.153978 8.794083 7.535902 6.541442 42 H 11.940596 12.956672 12.818194 11.637402 10.501592 43 H 11.006192 12.180328 12.314502 11.298480 10.026342 44 H 7.009811 8.170420 8.493586 7.737325 6.503327 45 H 5.354456 6.448467 6.740271 6.029058 4.845174 46 H 6.433728 7.419223 7.289210 6.132036 4.900398 47 H 6.785127 7.937613 8.078449 7.110148 5.798189 48 H 7.830434 8.931644 8.923160 7.811627 6.529234 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489715 6.288512 7.070877 7.125300 33 H 3.023699 3.474750 3.842860 3.850854 3.438863 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018165 4.061894 36 H 7.288567 8.333960 9.611413 10.006657 9.159551 37 H 8.325747 9.173678 10.536567 11.145123 10.464839 38 H 10.067711 10.692656 12.078854 12.871389 12.364745 39 H 8.216001 8.306829 9.612531 10.720260 10.656626 40 H 5.950247 6.228667 7.581879 8.567260 8.372362 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970371 4.894573 4.944688 4.015155 45 H 3.456324 4.470864 5.686731 6.108039 5.410792 46 H 3.350497 3.703010 4.814117 5.530147 5.300856 47 H 4.011209 4.738131 5.668115 6.001974 5.446017 48 H 2.670071 3.182466 3.949123 4.294567 3.925147 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992487 4.162024 0.000000 34 H 4.436631 4.862866 4.853648 0.000000 35 H 2.791647 7.124061 4.752222 3.541858 0.000000 36 H 7.798282 8.806809 8.537957 5.323982 5.198301 37 H 9.082762 8.425513 9.243009 5.706011 6.799967 38 H 11.007774 9.174147 10.884083 7.083645 8.937507 39 H 9.486291 7.381321 9.486289 5.055293 8.092461 40 H 7.157359 6.448679 7.553576 2.814680 5.629189 41 H 3.371397 5.128022 4.042794 3.179069 4.515196 42 H 3.388392 7.834746 4.611988 6.934998 6.025918 43 H 2.133653 7.924422 3.976099 6.558098 4.528855 44 H 2.785123 5.162860 2.717439 3.615219 2.595562 45 H 4.093637 4.587901 3.808330 2.507207 3.089907 46 H 4.294050 7.284412 6.152567 2.665253 3.062199 47 H 4.448208 8.523808 6.768004 3.942097 2.518466 48 H 3.120799 7.771663 5.644191 3.757220 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288178 4.957761 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879638 10.194102 7.491475 5.571799 42 H 11.069008 12.228265 13.945844 11.707571 9.593788 43 H 9.642465 11.080594 13.085188 11.601526 9.275511 44 H 5.970081 7.005062 8.972219 8.267480 6.075608 45 H 4.825260 5.458162 7.269070 6.604332 4.537435 46 H 5.807177 6.869186 8.447697 6.360259 4.012951 47 H 5.387667 6.975020 8.873100 7.526477 5.129233 48 H 6.709971 8.108905 9.924251 8.078628 5.685061 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941256 4.488310 0.000000 45 H 4.550864 7.162901 6.057596 1.779488 0.000000 46 H 3.532090 6.495014 6.137260 4.755935 4.368286 47 H 4.903767 6.924683 6.030559 4.929584 4.843698 48 H 3.521086 5.198983 4.637145 4.447560 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2238948675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000002 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 -0.000004153 -0.000002057 2 9 -0.000001138 -0.000001955 -0.000000549 3 9 0.000001991 0.000004357 0.000001509 4 8 0.000000788 0.000001355 0.000000325 5 7 -0.000002777 0.000001284 0.000001440 6 7 -0.000003203 0.000002124 0.000002008 7 7 -0.000004154 0.000003492 0.000002758 8 7 0.000000758 -0.000001339 -0.000000842 9 7 0.000001269 0.000001706 0.000000481 10 6 -0.000003939 0.000003032 0.000002722 11 6 -0.000003264 0.000001564 0.000001753 12 6 -0.000002151 -0.000000383 0.000000569 13 6 0.000000158 0.000000095 -0.000000110 14 6 0.000000685 -0.000001629 -0.000001084 15 6 0.000003018 -0.000001225 -0.000001499 16 6 0.000000666 -0.000002386 -0.000001327 17 6 0.000000067 -0.000004053 -0.000002034 18 6 0.000000488 -0.000002226 -0.000001202 19 6 0.000001260 0.000000832 0.000000182 20 6 0.000000598 -0.000001457 -0.000000883 21 6 -0.000000164 -0.000002235 -0.000001087 22 6 -0.000000110 -0.000001415 -0.000000648 23 6 0.000000849 0.000000219 -0.000000281 24 6 0.000001784 0.000000944 -0.000000148 25 6 0.000001418 0.000000218 -0.000000377 26 6 0.000000211 0.000000655 0.000000411 27 6 0.000000967 0.000002246 0.000000760 28 6 0.000001215 0.000002750 0.000001077 29 6 0.000000505 0.000001883 0.000000770 30 6 -0.000000254 0.000000251 0.000000132 31 6 -0.000000402 -0.000000308 0.000000089 32 1 -0.000004120 0.000004311 0.000003334 33 1 -0.000003572 0.000001261 0.000001716 34 1 0.000000726 0.000000831 0.000000242 35 1 0.000000282 -0.000002543 -0.000001320 36 1 -0.000000243 -0.000004894 -0.000002331 37 1 -0.000000871 -0.000003480 -0.000001406 38 1 -0.000000560 -0.000002056 -0.000000808 39 1 0.000002414 0.000002234 0.000000352 40 1 0.000002109 0.000000804 -0.000000226 41 1 0.000001523 0.000003001 0.000001018 42 1 0.000000703 0.000002350 0.000000911 43 1 -0.000000731 -0.000000569 -0.000000066 44 1 -0.000002611 -0.000001293 0.000000182 45 1 -0.000002224 -0.000000894 0.000000237 46 1 0.000003416 -0.000000214 -0.000001163 47 1 0.000003522 -0.000002302 -0.000002199 48 1 0.000003129 -0.000000786 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004894 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000087 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.18D-11 DEPred=-1.37D-11 R= 8.65D-01 Trust test= 8.65D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.42282391D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.424751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964139 7.929877 6.648859 2 9 0 -2.037565 10.789957 2.893242 3 9 0 2.327118 9.578271 -0.075653 4 8 0 1.106910 8.410581 4.411561 5 7 0 1.141279 11.148646 5.066000 6 7 0 2.166208 10.869284 5.895525 7 7 0 2.746674 12.497916 4.439405 8 7 0 -0.478326 7.356344 6.487914 9 7 0 3.707301 4.247131 12.059660 10 6 0 3.101892 11.703050 5.483619 11 6 0 1.508058 12.114864 4.201997 12 6 0 -0.087004 10.386175 5.128834 13 6 0 -0.047955 9.169271 4.169089 14 6 0 -1.328004 8.296898 4.356259 15 6 0 -1.292908 7.067531 3.438553 16 6 0 -1.457421 7.850990 5.789329 17 6 0 -2.195870 7.247602 8.025626 18 6 0 -0.874428 7.014051 7.765962 19 6 0 2.936654 4.718763 11.336205 20 6 0 0.109124 6.433436 8.698335 21 6 0 -0.140631 6.390707 10.075603 22 6 0 0.781058 5.827103 10.943556 23 6 0 1.976469 5.303363 10.438321 24 6 0 2.241993 5.350285 9.066017 25 6 0 1.311274 5.912940 8.205225 26 6 0 0.046126 9.669476 2.732559 27 6 0 1.161498 9.374749 1.949895 28 6 0 1.245184 9.874596 0.659129 29 6 0 0.256633 10.669377 0.100966 30 6 0 -0.860704 10.970389 0.873289 31 6 0 -0.943755 10.468673 2.161034 32 1 0 4.072738 11.744202 5.955845 33 1 0 0.845946 12.498862 3.437760 34 1 0 1.017183 8.018931 5.297460 35 1 0 -2.197845 8.911708 4.109473 36 1 0 -2.752784 7.038144 8.926538 37 1 0 -1.053570 6.817837 10.477039 38 1 0 0.587975 5.796982 12.009895 39 1 0 3.171724 4.944760 8.683195 40 1 0 1.506401 5.947897 7.139677 41 1 0 1.959963 8.766568 2.354896 42 1 0 0.366798 11.039911 -0.910991 43 1 0 -1.666932 11.587423 0.494333 44 1 0 -0.928723 11.038041 4.887290 45 1 0 -0.183384 10.043577 6.160903 46 1 0 -0.398698 6.477201 3.647625 47 1 0 -2.175118 6.444824 3.602890 48 1 0 -1.273776 7.373845 2.390213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810744 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670119 4.225451 4.794528 0.000000 5 N 5.451639 3.867116 5.505351 2.815398 0.000000 6 N 5.960544 5.166402 6.111266 3.060961 1.347826 7 N 7.639505 5.310055 5.393153 4.404078 2.188708 8 N 2.556190 5.209855 7.475821 2.817025 4.361939 9 N 9.345988 12.642598 13.326357 9.087892 10.155129 10 C 7.238186 5.827333 6.001705 3.996200 2.079849 11 C 6.595588 4.004954 5.040184 3.731829 1.347073 12 C 4.076982 2.994261 5.793736 2.417205 1.447062 13 C 4.023616 2.865826 4.881198 1.402895 2.477227 14 C 2.840362 2.976447 5.885888 2.438194 3.838432 15 C 3.720580 3.835144 5.635428 2.917131 5.022882 16 C 1.736437 4.166703 7.190567 2.964318 4.260397 17 C 1.717912 6.238165 9.566617 5.032130 5.925714 18 C 2.540383 6.273257 8.849635 4.138599 5.333642 19 C 8.191570 11.527613 12.418408 8.057802 9.158724 20 C 3.985553 7.568795 9.580833 4.825050 6.040894 21 C 4.699342 8.633543 10.922379 6.141468 7.026905 22 C 6.073926 9.868238 11.742425 7.031892 7.936891 23 C 6.757825 10.155954 11.355239 6.836138 7.982901 24 C 6.292913 9.274038 10.072400 5.684873 7.129705 25 C 4.976893 7.950923 9.112603 4.546633 6.107066 26 C 5.236918 2.371300 3.619019 2.351409 2.971910 27 C 6.417850 3.623081 2.345834 2.644314 3.585697 28 C 7.574773 4.074994 1.341005 4.030285 4.588519 29 C 7.794429 3.615893 2.347044 4.940279 5.065951 30 C 6.857577 2.344732 3.605648 4.789936 4.649574 31 C 5.537871 1.354906 4.061305 3.675029 3.639857 32 H 8.034113 6.901153 6.642093 4.721649 3.120891 33 H 6.760438 3.395805 4.802894 4.210751 2.135760 34 H 4.205370 4.773922 5.746113 0.972758 3.140714 35 H 2.828370 2.243374 6.199588 3.356157 4.131414 36 H 2.455134 7.140610 10.644111 6.096379 6.853007 37 H 4.420619 8.617422 11.419648 6.632837 7.269980 38 H 6.775505 10.720850 12.782146 8.052011 8.784312 39 H 7.120270 9.737893 9.944858 5.875562 7.462908 40 H 4.914760 7.351017 8.118755 3.696894 5.610815 41 H 6.586725 4.512665 2.588674 2.254839 3.700625 42 H 8.827162 4.507285 2.583996 5.982533 6.027940 43 H 7.275891 2.555012 4.507107 5.755971 5.383188 44 H 4.111778 2.295061 6.112465 3.357627 2.080644 45 H 3.526815 3.830493 6.738973 2.718774 2.043214 46 H 4.207037 4.674916 5.559632 2.566790 5.119151 47 H 3.479348 4.404849 6.604567 3.910224 5.938444 48 H 4.615470 3.536415 4.889421 3.290644 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436805 6.405683 0.000000 9 N 9.177387 11.272380 7.630926 0.000000 10 C 1.319218 1.359549 5.720177 9.959998 0.000000 11 C 2.202878 1.318052 5.640448 11.334935 2.086253 12 C 2.428616 3.600623 3.343667 10.006046 3.468297 13 C 3.282247 4.354641 2.974705 10.029482 4.250830 14 C 4.603915 5.853073 2.480030 10.054716 5.700596 15 C 5.696975 6.841710 3.169473 10.357618 6.707055 16 C 4.717210 6.410197 1.300509 8.887025 5.976551 17 C 6.056536 8.053292 2.307886 7.753947 7.374218 18 C 5.254219 7.365536 1.381110 6.861773 6.557966 19 C 8.247635 10.397940 6.490365 1.157463 9.113744 20 C 5.635963 7.865943 2.466337 5.387514 6.860021 21 C 6.546160 8.797799 3.730684 4.830940 7.734420 22 C 7.268071 9.521942 4.876205 3.507834 8.350086 23 C 7.186966 9.399032 5.083942 2.596179 8.171392 24 C 6.365305 8.529294 4.251002 3.510837 7.343747 25 C 5.534526 7.720342 2.869711 4.834515 6.643706 26 C 3.992323 4.266890 4.441658 11.393017 4.587097 27 C 4.337173 4.297047 5.230354 11.618129 4.655461 28 C 5.409023 4.840120 6.579271 12.949999 5.483276 29 C 6.104372 5.325966 7.232528 14.005810 6.175511 30 C 5.864749 5.297518 6.688165 13.827645 6.123243 31 C 4.876350 4.788326 5.350244 12.582636 5.378710 32 H 2.098565 2.150842 6.344177 9.674512 1.080385 33 H 3.230979 2.148501 6.123939 12.272553 3.147721 34 H 3.130887 4.877366 2.023055 8.196985 4.237145 35 H 5.105590 6.117026 3.321579 10.946895 6.145492 36 H 6.932616 8.954748 3.349820 7.703175 8.239676 37 H 6.911690 9.119110 4.066204 5.637296 8.128186 38 H 8.099666 10.338028 5.836170 3.483491 9.153890 39 H 6.624360 8.674133 4.894676 3.489133 7.477743 40 H 5.118917 7.192531 2.519456 5.651796 6.197573 41 H 4.123107 4.345924 5.001582 10.847163 4.440252 42 H 7.042418 6.034594 8.308231 15.017943 6.986525 43 H 6.661949 5.989366 7.432216 14.714587 6.902755 44 H 3.259389 3.979997 4.039771 10.911098 4.128401 45 H 2.504557 4.191965 2.723077 9.139560 3.742406 46 H 5.560773 6.838807 2.974303 9.622618 6.552442 47 H 6.609019 7.846254 3.468910 10.533265 7.683288 48 H 6.028168 6.827834 4.174231 11.317494 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331483 1.550320 0.000000 14 C 4.758562 2.549909 1.560319 0.000000 15 C 5.822699 3.914671 2.549686 1.534522 0.000000 16 C 5.430867 2.956597 2.519849 1.506411 2.483349 17 C 7.213144 4.763335 4.814480 3.913881 4.678568 18 C 6.663060 4.352666 4.273818 3.671172 4.347925 19 C 10.374976 8.932722 8.948880 8.928046 9.261685 20 C 7.379207 5.329536 5.293726 4.938771 5.480245 21 C 8.365608 6.359023 6.528086 6.144454 6.770249 22 C 9.247329 7.439736 7.599391 7.344421 7.884483 23 C 9.247037 7.634367 7.638508 7.541371 7.924511 24 C 8.364023 6.803368 6.618792 6.603728 6.863877 25 C 7.384337 5.606175 5.361118 5.240571 5.553018 26 C 3.205684 2.504698 1.524033 2.531523 3.010242 27 C 3.563747 3.561936 2.535709 3.626289 3.682861 28 C 4.199978 4.691982 3.806509 4.772756 4.695393 29 C 4.524815 5.047548 4.346575 5.123207 5.149160 30 C 4.242777 4.364583 3.842771 4.415541 4.690381 31 C 3.589827 3.090092 2.554054 3.111795 3.649894 32 H 3.129050 4.453272 5.177149 6.603832 7.549712 33 H 1.081621 2.862441 3.524213 4.819357 5.837298 34 H 4.268215 2.617539 1.931585 2.542249 3.114035 35 H 4.899233 2.769260 2.166085 1.093398 2.161026 36 H 8.139358 5.721735 5.872914 4.949941 5.678916 37 H 8.602126 6.501583 6.806668 6.302927 7.046979 38 H 10.085904 8.298512 8.558912 8.276395 8.866788 39 H 8.617384 7.270611 6.970650 7.085672 7.207313 40 H 6.830919 5.126475 4.649480 4.615092 4.773681 41 H 3.850596 3.808928 2.735909 3.877728 3.826513 42 H 5.347957 6.092027 5.429413 6.175791 6.119882 43 H 4.909738 5.041604 4.687471 5.084968 5.407194 44 H 2.750831 1.091679 2.187205 2.820511 4.242218 45 H 3.314893 1.091709 2.179466 2.760033 4.183190 46 H 5.977147 4.191803 2.764450 2.162653 1.091702 47 H 6.787788 4.714125 3.502572 2.171484 1.092275 48 H 5.787782 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610429 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265627 1.438718 2.791342 24 C 5.538580 4.937292 3.764351 2.456650 2.420234 25 C 4.154307 3.756812 2.486501 3.724373 1.399728 26 C 3.861527 6.237674 5.764880 10.338638 6.787224 27 C 4.890995 7.260246 6.598827 10.626956 7.436414 28 C 6.141499 8.544426 7.948744 11.976795 8.818222 29 C 6.575619 8.973491 8.566963 12.993187 9.585390 30 C 5.852707 8.172988 7.947436 12.766181 9.097025 31 C 4.503404 6.807094 6.584409 11.502296 7.754225 32 H 6.765167 7.987418 7.079922 8.921645 7.171870 33 H 5.695445 7.607685 7.195565 11.282128 8.062626 34 H 2.528598 4.285038 3.268253 7.144363 3.860611 35 H 2.120205 4.255056 4.326944 9.806606 5.702771 36 H 3.490095 1.079662 2.208108 6.599676 2.933985 37 H 4.817170 2.738426 2.724066 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877630 4.636229 2.672975 3.405275 40 H 3.772193 4.022555 2.682771 4.600787 2.148847 41 H 4.930733 7.192731 6.354897 9.899624 7.007734 42 H 7.641419 10.040517 9.645605 14.019803 10.659510 43 H 6.483966 8.708283 8.626725 13.635164 9.850057 44 H 3.354175 5.081558 4.947948 9.821553 6.066595 45 H 2.562943 3.917239 3.497396 8.054318 4.422357 46 H 2.755919 4.794813 4.180338 8.563348 5.076364 47 H 2.696832 4.495049 4.398520 9.429404 5.584035 48 H 3.437351 5.711748 5.402555 10.237576 6.526039 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095297 9.064653 7.974329 6.757384 27 C 8.753695 9.675560 9.449536 8.246391 7.150924 28 C 10.135479 11.061964 10.819590 9.598894 8.523066 29 C 10.860857 11.886311 11.773396 10.611622 9.455949 30 C 10.304105 11.426245 11.474083 10.408318 9.168019 31 C 8.939532 10.082255 10.184382 9.166552 7.897602 32 H 7.961457 8.409785 8.122275 7.342136 6.832936 33 H 9.074351 10.042587 10.102531 9.204801 8.143686 34 H 5.179025 6.061211 5.892622 4.777432 3.602331 35 H 6.795755 8.068045 8.396390 7.547398 6.171038 36 H 2.926238 4.245353 5.259352 5.274099 4.278194 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346648 9.153981 8.794079 7.535892 6.541433 42 H 11.940596 12.956669 12.818187 11.637391 10.501584 43 H 11.006189 12.180321 12.314491 11.298467 10.026332 44 H 7.009807 8.170409 8.493563 7.737297 6.503302 45 H 5.354453 6.448456 6.740245 6.029024 4.845144 46 H 6.433738 7.419236 7.289229 6.132059 4.900420 47 H 6.785136 7.937628 8.078472 7.110178 5.798216 48 H 7.830440 8.931654 8.923174 7.811644 6.529249 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559465 5.489740 6.288535 7.070891 7.125308 33 H 3.023647 3.474679 3.842779 3.850779 3.438808 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739620 4.020370 4.968549 5.018166 4.061897 36 H 7.288566 8.333959 9.611413 10.006656 9.159549 37 H 8.325752 9.173685 10.536574 11.145128 10.464841 38 H 10.067710 10.692659 12.078855 12.871387 12.364741 39 H 8.215982 8.306812 9.612516 10.720244 10.656609 40 H 5.950231 6.228653 7.581867 8.567248 8.372350 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894570 4.944682 4.015148 45 H 3.456323 4.470864 5.686728 6.108033 5.410786 46 H 3.350498 3.703010 4.814119 5.530152 5.300861 47 H 4.011207 4.738128 5.668115 6.001977 5.446021 48 H 2.670069 3.182461 3.949122 4.294570 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418159 0.000000 33 H 2.992445 4.162024 0.000000 34 H 4.436630 4.862872 4.853615 0.000000 35 H 2.791648 7.124066 4.752214 3.541860 0.000000 36 H 7.798280 8.806801 8.537973 5.323984 5.198299 37 H 9.082764 8.425514 9.243032 5.706022 6.799967 38 H 11.007769 9.174122 10.884082 7.083648 8.937504 39 H 9.486272 7.381238 9.486215 5.055272 8.092458 40 H 7.157344 6.448620 7.553511 2.814655 5.629188 41 H 3.371398 5.128055 4.042727 3.179068 4.515194 42 H 3.388391 7.834759 4.611915 6.934997 6.025919 43 H 2.133654 7.924424 3.976058 6.558097 4.528859 44 H 2.785118 5.162856 2.717459 3.615220 2.595565 45 H 4.093632 4.587892 3.808339 2.507207 3.089910 46 H 4.294053 7.284429 6.152526 2.665259 3.062199 47 H 4.448209 8.523819 6.767973 3.942101 2.518464 48 H 3.120801 7.771677 5.644145 3.757222 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310826 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288184 4.957762 4.297555 0.000000 40 H 4.745752 4.295140 4.958357 2.482343 0.000000 41 H 8.269457 8.879648 10.194107 7.491458 5.571783 42 H 11.069007 12.228270 13.945843 11.707556 9.593777 43 H 9.642464 11.080595 13.085182 11.601509 9.275500 44 H 5.970084 7.005069 8.972211 8.267443 6.075577 45 H 4.825265 5.458173 7.269063 6.604289 4.537397 46 H 5.807177 6.869191 8.447709 6.360286 4.012978 47 H 5.387667 6.975022 8.873112 7.526513 5.129267 48 H 6.709971 8.108908 9.924258 8.078647 5.685079 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941249 4.488301 0.000000 45 H 4.550866 7.162895 6.057589 1.779488 0.000000 46 H 3.532086 6.495020 6.137267 4.755939 4.368291 47 H 4.903762 6.924687 6.030565 4.929586 4.843702 48 H 3.521079 5.198988 4.637152 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723256 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2252454837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000006 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 -0.000004617 -0.000002231 2 9 -0.000001305 -0.000001798 -0.000000551 3 9 0.000001889 0.000004370 0.000001558 4 8 0.000000658 0.000001147 0.000000596 5 7 -0.000003056 0.000000867 0.000001280 6 7 -0.000002799 0.000001947 0.000001866 7 7 -0.000004041 0.000002663 0.000002720 8 7 0.000000783 -0.000001419 -0.000000961 9 7 0.000001209 0.000001584 0.000000317 10 6 -0.000003602 0.000003740 0.000002940 11 6 -0.000004007 0.000002247 0.000002364 12 6 -0.000001810 -0.000000453 0.000000195 13 6 -0.000000348 -0.000000051 0.000000233 14 6 0.000001337 -0.000001486 -0.000000970 15 6 0.000002735 -0.000001173 -0.000001397 16 6 0.000000494 -0.000001998 -0.000001177 17 6 0.000000025 -0.000003704 -0.000001720 18 6 0.000000419 -0.000002369 -0.000001326 19 6 0.000001163 0.000000981 0.000000286 20 6 0.000000600 -0.000001410 -0.000000863 21 6 -0.000000116 -0.000002225 -0.000001098 22 6 0.000000021 -0.000001405 -0.000000781 23 6 0.000000992 0.000000131 -0.000000144 24 6 0.000001519 0.000001063 -0.000000109 25 6 0.000001582 0.000000139 -0.000000368 26 6 0.000000226 0.000000587 -0.000000013 27 6 0.000001144 0.000002198 0.000000795 28 6 0.000001103 0.000002889 0.000000946 29 6 0.000000686 0.000001799 0.000000618 30 6 -0.000000226 0.000000223 0.000000264 31 6 -0.000000423 -0.000000375 -0.000000244 32 1 -0.000004075 0.000004206 0.000003329 33 1 -0.000003469 0.000001421 0.000001715 34 1 0.000000636 0.000000950 0.000000118 35 1 0.000000369 -0.000002506 -0.000001356 36 1 -0.000000237 -0.000004928 -0.000002311 37 1 -0.000000894 -0.000003433 -0.000001424 38 1 -0.000000539 -0.000002079 -0.000000817 39 1 0.000002404 0.000002163 0.000000374 40 1 0.000002065 0.000000769 -0.000000260 41 1 0.000001470 0.000003124 0.000001034 42 1 0.000000704 0.000002311 0.000000961 43 1 -0.000000811 -0.000000606 -0.000000036 44 1 -0.000002728 -0.000001300 0.000000137 45 1 -0.000002197 -0.000000804 0.000000280 46 1 0.000003563 -0.000000217 -0.000001164 47 1 0.000003573 -0.000002319 -0.000002215 48 1 0.000003189 -0.000000847 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000097 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 4.91D-11 DEPred=-3.42D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.61799832D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584587D-03 Quartic linear search produced a step of -0.82556. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 -0.00000 -0.00000 0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 -0.00000 0.00000 -0.00000 1.90550 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0.00000 -0.00000 -0.00000 -0.00000 0.00384 D101 -3.10694 -0.00000 -0.00000 0.00000 -0.00000 -3.10694 D102 0.02440 -0.00000 -0.00000 0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 -0.00000 0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.226682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964132 7.929891 6.648867 2 9 0 -2.037567 10.789946 2.893227 3 9 0 2.327133 9.578267 -0.075645 4 8 0 1.106913 8.410591 4.411570 5 7 0 1.141269 11.148661 5.065998 6 7 0 2.166211 10.869287 5.895504 7 7 0 2.746648 12.497953 4.439411 8 7 0 -0.478323 7.356347 6.487918 9 7 0 3.707289 4.247087 12.059649 10 6 0 3.101885 11.703068 5.483604 11 6 0 1.508030 12.114902 4.202013 12 6 0 -0.087009 10.386186 5.128830 13 6 0 -0.047953 9.169276 4.169092 14 6 0 -1.327999 8.296900 4.356263 15 6 0 -1.292896 7.067530 3.438563 16 6 0 -1.457417 7.850997 5.789335 17 6 0 -2.195864 7.247616 8.025633 18 6 0 -0.874424 7.014057 7.765966 19 6 0 2.936645 4.718730 11.336198 20 6 0 0.109126 6.433435 8.698337 21 6 0 -0.140620 6.390720 10.075607 22 6 0 0.781066 5.827106 10.943558 23 6 0 1.976464 5.303342 10.438317 24 6 0 2.241979 5.350251 9.066011 25 6 0 1.311263 5.912915 8.205222 26 6 0 0.046131 9.669476 2.732559 27 6 0 1.161508 9.374752 1.949901 28 6 0 1.245194 9.874590 0.659132 29 6 0 0.256639 10.669359 0.100959 30 6 0 -0.860702 10.970369 0.873276 31 6 0 -0.943754 10.468663 2.161025 32 1 0 4.072737 11.744213 5.955817 33 1 0 0.845907 12.498914 3.437794 34 1 0 1.017186 8.018945 5.297470 35 1 0 -2.197842 8.911707 4.109472 36 1 0 -2.752778 7.038159 8.926547 37 1 0 -1.053548 6.817870 10.477047 38 1 0 0.587990 5.796996 12.009898 39 1 0 3.171700 4.944708 8.683185 40 1 0 1.506383 5.947862 7.139672 41 1 0 1.959975 8.766579 2.354908 42 1 0 0.366805 11.039887 -0.911000 43 1 0 -1.666933 11.587396 0.494314 44 1 0 -0.928729 11.038047 4.887275 45 1 0 -0.183398 10.043594 6.160900 46 1 0 -0.398681 6.477207 3.647637 47 1 0 -2.175101 6.444817 3.602905 48 1 0 -1.273767 7.373837 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810745 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670116 4.225452 4.794528 0.000000 5 N 5.451631 3.867119 5.505352 2.815401 0.000000 6 N 5.960539 5.166402 6.111239 3.060941 1.347826 7 N 7.639496 5.310055 5.393171 4.404093 2.188708 8 N 2.556190 5.209861 7.475819 2.817024 4.361948 9 N 9.345987 12.642613 13.326353 9.087895 10.155163 10 C 7.238181 5.827332 6.001689 3.996194 2.079849 11 C 6.595578 4.004958 5.040219 3.731853 1.347073 12 C 4.076976 2.994264 5.793736 2.417206 1.447061 13 C 4.023613 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976447 5.885889 2.438192 3.838431 15 C 3.720585 3.835142 5.635430 2.917129 5.022882 16 C 1.736436 4.166705 7.190568 2.964316 4.260396 17 C 1.717912 6.238169 9.566616 5.032127 5.925712 18 C 2.540383 6.273263 8.849633 4.138596 5.333648 19 C 8.191569 11.527628 12.418404 8.057806 9.158755 20 C 3.985552 7.568803 9.580829 4.825049 6.040908 21 C 4.699343 8.633550 10.922371 6.141460 7.026908 22 C 6.073927 9.868246 11.742417 7.031887 7.936901 23 C 6.757824 10.155966 11.355235 6.836139 7.982927 24 C 6.292910 9.274052 10.072400 5.684881 7.129742 25 C 4.976891 7.950936 9.112604 4.546641 6.107099 26 C 5.236918 2.371300 3.619019 2.351409 2.971911 27 C 6.417850 3.623081 2.345834 2.644314 3.585697 28 C 7.574774 4.074994 1.341006 4.030286 4.588522 29 C 7.794430 3.615893 2.347044 4.940279 5.065956 30 C 6.857577 2.344731 3.605647 4.789937 4.649580 31 C 5.537871 1.354906 4.061304 3.675030 3.639861 32 H 8.034109 6.901151 6.642062 4.721636 3.120891 33 H 6.760426 3.395813 4.802963 4.210790 2.135760 34 H 4.205365 4.773923 5.746113 0.972757 3.140717 35 H 2.828372 2.243373 6.199589 3.356156 4.131413 36 H 2.455134 7.140614 10.644111 6.096376 6.853004 37 H 4.420620 8.617424 11.419637 6.632825 7.269968 38 H 6.775506 10.720858 12.782136 8.052003 8.784315 39 H 7.120268 9.737910 9.944861 5.875576 7.462957 40 H 4.914757 7.351031 8.118761 3.696912 5.610860 41 H 6.586726 4.512665 2.588674 2.254839 3.700622 42 H 8.827163 4.507285 2.583996 5.982533 6.027946 43 H 7.275891 2.555011 4.507107 5.755971 5.383195 44 H 4.111776 2.295060 6.112460 3.357627 2.080642 45 H 3.526802 3.830492 6.738976 2.718779 2.043215 46 H 4.207043 4.674912 5.559628 2.566785 5.119149 47 H 3.479353 4.404850 6.604570 3.910221 5.938443 48 H 4.615473 3.536412 4.889426 3.290645 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436808 6.405696 0.000000 9 N 9.177426 11.272428 7.630926 0.000000 10 C 1.319218 1.359549 5.720185 9.960047 0.000000 11 C 2.202878 1.318052 5.640462 11.334977 2.086254 12 C 2.428617 3.600622 3.343676 10.006072 3.468298 13 C 3.282233 4.354648 2.974708 10.029491 4.250825 14 C 4.603905 5.853077 2.480029 10.054714 5.700591 15 C 5.696959 6.841719 3.169466 10.357600 6.707049 16 C 4.717206 6.410200 1.300509 8.887024 5.976550 17 C 6.056539 8.053289 2.307886 7.753946 7.374219 18 C 5.254226 7.365545 1.381110 6.861773 6.557974 19 C 8.247671 10.397984 6.490365 1.157463 9.113788 20 C 5.635979 7.865962 2.466336 5.387515 6.860039 21 C 6.546167 8.797802 3.730682 4.830941 7.734427 22 C 7.268086 9.521956 4.876203 3.507835 8.350103 23 C 7.186996 9.399069 5.083941 2.596179 8.171429 24 C 6.365345 8.529347 4.251002 3.510837 7.343797 25 C 5.534560 7.720388 2.869712 4.834515 6.643749 26 C 3.992306 4.266899 4.441660 11.393024 4.587088 27 C 4.337147 4.297060 5.230354 11.618130 4.655446 28 C 5.409001 4.840136 6.579271 12.950000 5.483262 29 C 6.104358 5.325980 7.232528 14.005814 6.175503 30 C 5.864741 5.297529 6.688167 13.827654 6.123239 31 C 4.876343 4.788333 5.350247 12.582646 5.378706 32 H 2.098565 2.150842 6.344182 9.674565 1.080385 33 H 3.230979 2.148501 6.123957 12.272593 3.147721 34 H 3.130872 4.877379 2.023054 8.196989 4.237143 35 H 5.105584 6.117026 3.321580 10.946897 6.145489 36 H 6.932620 8.954743 3.349821 7.703173 8.239678 37 H 6.911684 9.119095 4.066201 5.637298 8.128176 38 H 8.099676 10.338032 5.836169 3.483492 9.153899 39 H 6.624411 8.674203 4.894677 3.489132 7.477809 40 H 5.118960 7.192591 2.519458 5.651796 6.197627 41 H 4.123073 4.345936 5.001582 10.847161 4.440232 42 H 7.042405 6.034610 8.308231 15.017946 6.986518 43 H 6.661946 5.989375 7.432218 14.714597 6.902754 44 H 3.259396 3.979988 4.039782 10.911130 4.128402 45 H 2.504569 4.191966 2.723090 9.139594 3.742414 46 H 5.560751 6.838815 2.974294 9.622597 6.552431 47 H 6.609005 7.846262 3.468897 10.533236 7.683281 48 H 6.028153 6.827847 4.174226 11.317479 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822715 3.914670 2.549686 1.534522 0.000000 16 C 5.430870 2.956597 2.519849 1.506411 2.483348 17 C 7.213140 4.763335 4.814480 3.913882 4.678568 18 C 6.663068 4.352673 4.273819 3.671171 4.347919 19 C 10.375013 8.932746 8.948888 8.928045 9.261669 20 C 7.379223 5.329549 5.293729 4.938770 5.480235 21 C 8.365609 6.359027 6.528084 6.144452 6.770241 22 C 9.247339 7.439746 7.599392 7.344419 7.884473 23 C 9.247068 7.634388 7.638514 7.541370 7.924496 24 C 8.364070 6.803397 6.618803 6.603727 6.863858 25 C 7.384378 5.606202 5.361129 5.240570 5.553001 26 C 3.205707 2.504698 1.524034 2.531523 3.010242 27 C 3.563778 3.561935 2.535709 3.626290 3.682863 28 C 4.200011 4.691982 3.806509 4.772756 4.695394 29 C 4.524844 5.047550 4.346576 5.123207 5.149158 30 C 4.242798 4.364586 3.842772 4.415540 4.690378 31 C 3.589844 3.090094 2.554055 3.111795 3.649892 32 H 3.129051 4.453273 5.177139 6.603824 7.549699 33 H 1.081621 2.862439 3.524240 4.819375 5.837330 34 H 4.268234 2.617540 1.931585 2.542247 3.114033 35 H 4.899236 2.769258 2.166084 1.093398 2.161027 36 H 8.139350 5.721735 5.872914 4.949942 5.678916 37 H 8.602109 6.501577 6.806661 6.302924 7.046976 38 H 10.085906 8.298517 8.558910 8.276393 8.866780 39 H 8.617447 7.270647 6.970666 7.085672 7.207292 40 H 6.830976 5.126510 4.649496 4.615092 4.773660 41 H 3.850626 3.808925 2.735910 3.877730 3.826519 42 H 5.347986 6.092029 5.429415 6.175791 6.119880 43 H 4.909754 5.041607 4.687472 5.084966 5.407189 44 H 2.750817 1.091679 2.187203 2.820510 4.242216 45 H 3.314888 1.091709 2.179468 2.760031 4.183189 46 H 5.977164 4.191800 2.764447 2.162653 1.091702 47 H 6.787802 4.714124 3.502572 2.171484 1.092275 48 H 5.787805 4.240591 2.809022 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237675 5.764882 10.338644 6.787226 27 C 4.890996 7.260246 6.598826 10.626957 7.436413 28 C 6.141499 8.544426 7.948744 11.976796 8.818221 29 C 6.575619 8.973492 8.566964 12.993191 9.585391 30 C 5.852707 8.172990 7.947438 12.766188 9.097028 31 C 4.503405 6.807096 6.584412 11.502305 7.754230 32 H 6.765165 7.987421 7.079931 8.921694 7.171889 33 H 5.695453 7.607679 7.195573 11.282165 8.062642 34 H 2.528596 4.285034 3.268250 7.144367 3.860610 35 H 2.120205 4.255058 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930734 7.192731 6.354896 9.899622 7.007731 42 H 7.641419 10.040518 9.645605 14.019806 10.659510 43 H 6.483966 8.708285 8.626727 13.635173 9.850061 44 H 3.354178 5.081564 4.947960 9.821583 6.066613 45 H 2.562941 3.917237 3.497406 8.054350 4.422375 46 H 2.755919 4.794815 4.180332 8.563329 5.076353 47 H 2.696829 4.495047 4.398509 9.429377 5.584018 48 H 3.437351 5.711748 5.402551 10.237561 6.526031 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095297 9.064658 7.974338 6.757392 27 C 8.753689 9.675556 9.449536 8.246395 7.150928 28 C 10.135474 11.061960 10.819590 9.598897 8.523069 29 C 10.860855 11.886310 11.773398 10.611627 9.455954 30 C 10.304106 11.426247 11.474089 10.408326 9.168026 31 C 8.939533 10.082259 10.184389 9.166562 7.897611 32 H 7.961466 8.409805 8.122315 7.342189 6.832979 33 H 9.074351 10.042595 10.102562 9.204848 8.143728 34 H 5.179018 6.061206 5.892625 4.777441 3.602341 35 H 6.795756 8.068046 8.396392 7.547400 6.171040 36 H 2.926241 4.245354 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153973 8.794077 7.535895 6.541437 42 H 11.940594 12.956668 12.818189 11.637396 10.501588 43 H 11.006191 12.180325 12.314499 11.298476 10.026340 44 H 7.009818 8.170426 8.493589 7.737328 6.503331 45 H 5.354461 6.448471 6.740274 6.029062 4.845180 46 H 6.433729 7.419224 7.289212 6.132038 4.900399 47 H 6.785125 7.937612 8.078448 7.110148 5.798188 48 H 7.830434 8.931645 8.923161 7.811628 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489715 6.288511 7.070875 7.125298 33 H 3.023693 3.474740 3.842847 3.850840 3.438854 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020371 4.968550 5.018167 4.061896 36 H 7.288567 8.333959 9.611413 10.006658 9.159552 37 H 8.325746 9.173676 10.536565 11.145122 10.464839 38 H 10.067708 10.692652 12.078849 12.871385 12.364742 39 H 8.215995 8.306821 9.612523 10.720252 10.656620 40 H 5.950243 6.228663 7.581874 8.567256 8.372359 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732424 3.970366 4.894565 4.944679 4.015146 45 H 3.456324 4.470865 5.686730 6.108036 5.410788 46 H 3.350494 3.703007 4.814115 5.530146 5.300854 47 H 4.011209 4.738132 5.668118 6.001978 5.446021 48 H 2.670072 3.182468 3.949126 4.294570 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992482 4.162024 0.000000 34 H 4.436631 4.862863 4.853644 0.000000 35 H 2.791648 7.124061 4.752223 3.541859 0.000000 36 H 7.798283 8.806806 8.537962 5.323980 5.198302 37 H 9.082762 8.425508 9.243013 5.706009 6.799968 38 H 11.007771 9.174136 10.884081 7.083640 8.937506 39 H 9.486286 7.381306 9.486279 5.055288 8.092460 40 H 7.157356 6.448672 7.553570 2.814677 5.629189 41 H 3.371398 5.128022 4.042785 3.179069 4.515197 42 H 3.388392 7.834742 4.611974 6.934997 6.025920 43 H 2.133653 7.924419 3.976091 6.558098 4.528857 44 H 2.785115 5.162859 2.717437 3.615221 2.595563 45 H 4.093633 4.587902 3.808330 2.507213 3.089905 46 H 4.294047 7.284410 6.152560 2.665255 3.062199 47 H 4.448210 8.523807 6.768002 3.942097 2.518466 48 H 3.120799 7.771664 5.644187 3.757223 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879635 10.194096 7.491466 5.571793 42 H 11.069009 12.228264 13.945840 11.707563 9.593784 43 H 9.642467 11.080594 13.085186 11.601521 9.275509 44 H 5.970090 7.005071 8.972225 8.267481 6.075611 45 H 4.825262 5.458166 7.269073 6.604336 4.537442 46 H 5.807179 6.869187 8.447699 6.360261 4.012952 47 H 5.387665 6.975018 8.873099 7.526477 5.129231 48 H 6.709971 8.108905 9.924251 8.078629 5.685062 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462853 5.941246 4.488300 0.000000 45 H 4.550867 7.162897 6.057590 1.779488 0.000000 46 H 3.532086 6.495013 6.137259 4.755935 4.368290 47 H 4.903767 6.924687 6.030563 4.929586 4.843699 48 H 3.521089 5.198986 4.637146 4.447557 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723254 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243660110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000018 0.000001 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000003 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3230 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2035 61. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000004381 -0.000002110 2 9 -0.000001131 -0.000001950 -0.000000663 3 9 0.000002042 0.000004335 0.000001461 4 8 0.000000713 0.000001329 0.000000413 5 7 -0.000002867 0.000001118 0.000001457 6 7 -0.000003097 0.000002199 0.000002003 7 7 -0.000004152 0.000003236 0.000002817 8 7 0.000000835 -0.000001368 -0.000000914 9 7 0.000001238 0.000001654 0.000000396 10 6 -0.000003786 0.000003199 0.000002801 11 6 -0.000003413 0.000001811 0.000001850 12 6 -0.000002095 -0.000000363 0.000000407 13 6 0.000000032 0.000000052 -0.000000159 14 6 0.000000837 -0.000001639 -0.000001045 15 6 0.000002922 -0.000001178 -0.000001510 16 6 0.000000631 -0.000002228 -0.000001293 17 6 0.000000016 -0.000003809 -0.000001921 18 6 0.000000404 -0.000002278 -0.000001270 19 6 0.000000970 0.000001076 0.000000022 20 6 0.000000603 -0.000001432 -0.000000898 21 6 -0.000000162 -0.000002256 -0.000000946 22 6 0.000000212 -0.000001499 -0.000000737 23 6 0.000000969 0.000000130 -0.000000250 24 6 0.000001676 0.000000927 0.000000185 25 6 0.000001644 0.000000167 -0.000000354 26 6 0.000000081 0.000000738 0.000000094 27 6 0.000000924 0.000002241 0.000000861 28 6 0.000001215 0.000002786 0.000001092 29 6 0.000000423 0.000001901 0.000000731 30 6 -0.000000285 0.000000194 0.000000373 31 6 -0.000000315 -0.000000315 -0.000000045 32 1 -0.000004124 0.000004267 0.000003294 33 1 -0.000003564 0.000001305 0.000001733 34 1 0.000000712 0.000000817 0.000000251 35 1 0.000000345 -0.000002549 -0.000001285 36 1 -0.000000236 -0.000004899 -0.000002315 37 1 -0.000000903 -0.000003455 -0.000001419 38 1 -0.000000571 -0.000002042 -0.000000861 39 1 0.000002328 0.000002219 0.000000345 40 1 0.000002066 0.000000771 -0.000000274 41 1 0.000001538 0.000003018 0.000001021 42 1 0.000000726 0.000002341 0.000000881 43 1 -0.000000721 -0.000000596 -0.000000074 44 1 -0.000002662 -0.000001294 0.000000306 45 1 -0.000002128 -0.000000960 0.000000234 46 1 0.000003471 -0.000000238 -0.000001140 47 1 0.000003533 -0.000002301 -0.000002213 48 1 0.000003145 -0.000000801 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000047 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -7.50D-11 DEPred=-2.23D-11 R= 3.37D+00 Trust test= 3.37D+00 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.58399751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90733 -0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16388 0.00000 0.00000 -0.00000 -0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00001 0.00001 3.12137 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10958 D5 1.16886 -0.00000 0.00000 0.00000 0.00000 1.16886 D6 -0.95556 0.00000 0.00000 0.00000 0.00000 -0.95556 D7 -3.05166 -0.00000 0.00000 0.00000 0.00000 -3.05166 D8 0.00807 -0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.124349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964131 7.929897 6.648865 2 9 0 -2.037568 10.789947 2.893235 3 9 0 2.327127 9.578278 -0.075650 4 8 0 1.106913 8.410585 4.411563 5 7 0 1.141271 11.148653 5.065999 6 7 0 2.166206 10.869290 5.895516 7 7 0 2.746654 12.497938 4.439408 8 7 0 -0.478324 7.356339 6.487914 9 7 0 3.707291 4.247102 12.059654 10 6 0 3.101883 11.703065 5.483613 11 6 0 1.508038 12.114883 4.202005 12 6 0 -0.087008 10.386176 5.128832 13 6 0 -0.047953 9.169271 4.169089 14 6 0 -1.327999 8.296893 4.356258 15 6 0 -1.292894 7.067523 3.438558 16 6 0 -1.457418 7.850991 5.789330 17 6 0 -2.195863 7.247625 8.025633 18 6 0 -0.874424 7.014058 7.765964 19 6 0 2.936646 4.718741 11.336201 20 6 0 0.109126 6.433437 8.698337 21 6 0 -0.140621 6.390722 10.075606 22 6 0 0.781065 5.827111 10.943558 23 6 0 1.976464 5.303348 10.438319 24 6 0 2.241980 5.350256 9.066013 25 6 0 1.311264 5.912917 8.205223 26 6 0 0.046129 9.669475 2.732558 27 6 0 1.161503 9.374753 1.949897 28 6 0 1.245189 9.874599 0.659130 29 6 0 0.256636 10.669374 0.100964 30 6 0 -0.860705 10.970381 0.873284 31 6 0 -0.943755 10.468667 2.161029 32 1 0 4.072732 11.744217 5.955832 33 1 0 0.845921 12.498885 3.437775 34 1 0 1.017186 8.018933 5.297461 35 1 0 -2.197842 8.911699 4.109467 36 1 0 -2.752775 7.038176 8.926549 37 1 0 -1.053551 6.817870 10.477045 38 1 0 0.587988 5.797002 12.009899 39 1 0 3.171702 4.944713 8.683188 40 1 0 1.506384 5.947863 7.139673 41 1 0 1.959971 8.766577 2.354900 42 1 0 0.366801 11.039908 -0.910993 43 1 0 -1.666934 11.587412 0.494326 44 1 0 -0.928730 11.038037 4.887286 45 1 0 -0.183389 10.043579 6.160902 46 1 0 -0.398683 6.477197 3.647637 47 1 0 -2.175103 6.444814 3.602893 48 1 0 -1.273757 7.373832 2.390216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810734 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670116 4.225452 4.794529 0.000000 5 N 5.451621 3.867116 5.505351 2.815401 0.000000 6 N 5.960530 5.166402 6.111254 3.060955 1.347826 7 N 7.639487 5.310053 5.393158 4.404086 2.188708 8 N 2.556190 5.209858 7.475823 2.817027 4.361946 9 N 9.345988 12.642605 13.326361 9.087896 10.155150 10 C 7.238171 5.827331 6.001697 3.996200 2.079849 11 C 6.595569 4.004954 5.040198 3.731841 1.347073 12 C 4.076965 2.994263 5.793736 2.417205 1.447062 13 C 4.023609 2.865826 4.881198 1.402895 2.477227 14 C 2.840363 2.976448 5.885890 2.438193 3.838432 15 C 3.720591 3.835147 5.635432 2.917127 5.022882 16 C 1.736436 4.166702 7.190569 2.964318 4.260395 17 C 1.717912 6.238158 9.566617 5.032128 5.925700 18 C 2.540383 6.273256 8.849637 4.138598 5.333640 19 C 8.191569 11.527620 12.418412 8.057806 9.158743 20 C 3.985553 7.568797 9.580835 4.825052 6.040899 21 C 4.699342 8.633542 10.922376 6.141464 7.026900 22 C 6.073927 9.868239 11.742423 7.031890 7.936892 23 C 6.757825 10.155959 11.355242 6.836141 7.982916 24 C 6.292912 9.274047 10.072409 5.684883 7.129732 25 C 4.976892 7.950931 9.112612 4.546642 6.107090 26 C 5.236913 2.371300 3.619019 2.351410 2.971911 27 C 6.417848 3.623081 2.345834 2.644315 3.585697 28 C 7.574771 4.074994 1.341006 4.030286 4.588519 29 C 7.794426 3.615893 2.347044 4.940280 5.065951 30 C 6.857571 2.344731 3.605648 4.789937 4.649575 31 C 5.537864 1.354906 4.061305 3.675030 3.639858 32 H 8.034100 6.901151 6.642078 4.721646 3.120891 33 H 6.760417 3.395806 4.802923 4.210769 2.135760 34 H 4.205366 4.773923 5.746114 0.972757 3.140719 35 H 2.828370 2.243374 6.199587 3.356156 4.131416 36 H 2.455134 7.140602 10.644111 6.096376 6.852989 37 H 4.420620 8.617416 11.419641 6.632829 7.269961 38 H 6.775505 10.720849 12.782141 8.052006 8.784306 39 H 7.120269 9.737905 9.944871 5.875576 7.462947 40 H 4.914759 7.351028 8.118770 3.696912 5.610851 41 H 6.586725 4.512665 2.588674 2.254840 3.700624 42 H 8.827159 4.507285 2.583996 5.982534 6.027941 43 H 7.275884 2.555011 4.507107 5.755971 5.383189 44 H 4.111758 2.295062 6.112465 3.357627 2.080643 45 H 3.526795 3.830494 6.738974 2.718775 2.043214 46 H 4.207045 4.674920 5.559641 2.566787 5.119152 47 H 3.479366 4.404851 6.604570 3.910222 5.938444 48 H 4.615481 3.536421 4.889422 3.290637 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436812 6.405693 0.000000 9 N 9.177413 11.272411 7.630925 0.000000 10 C 1.319218 1.359549 5.720186 9.960031 0.000000 11 C 2.202878 1.318052 5.640457 11.334961 2.086254 12 C 2.428616 3.600623 3.343672 10.006059 3.468298 13 C 3.282243 4.354644 2.974708 10.029488 4.250829 14 C 4.603913 5.853075 2.480029 10.054714 5.700595 15 C 5.696968 6.841714 3.169465 10.357603 6.707053 16 C 4.717208 6.410197 1.300509 8.887024 5.976550 17 C 6.056526 8.053277 2.307886 7.753946 7.374206 18 C 5.254220 7.365537 1.381110 6.861773 6.557967 19 C 8.247659 10.397969 6.490365 1.157463 9.113774 20 C 5.635972 7.865952 2.466337 5.387514 6.860031 21 C 6.546157 8.797794 3.730683 4.830940 7.734418 22 C 7.268075 9.521945 4.876204 3.507834 8.350091 23 C 7.186985 9.399055 5.083941 2.596179 8.171416 24 C 6.365338 8.529333 4.251002 3.510837 7.343787 25 C 5.534555 7.720376 2.869711 4.834514 6.643740 26 C 3.992316 4.266893 4.441661 11.393023 4.587093 27 C 4.337163 4.297051 5.230356 11.618134 4.655455 28 C 5.409013 4.840124 6.579274 12.950004 5.483268 29 C 6.104364 5.325968 7.232530 14.005815 6.175505 30 C 5.864744 5.297519 6.688167 13.827651 6.123239 31 C 4.876346 4.788327 5.350247 12.582642 5.378707 32 H 2.098565 2.150842 6.344186 9.674550 1.080385 33 H 3.230979 2.148501 6.123948 12.272577 3.147721 34 H 3.130886 4.877376 2.023057 8.196989 4.237150 35 H 5.105590 6.117027 3.321580 10.946896 6.145493 36 H 6.932602 8.954728 3.349821 7.703174 8.239661 37 H 6.911675 9.119089 4.066203 5.637297 8.128168 38 H 8.099663 10.338023 5.836169 3.483491 9.153887 39 H 6.624405 8.674188 4.894676 3.489132 7.477799 40 H 5.118958 7.192578 2.519457 5.651795 6.197621 41 H 4.123094 4.345929 5.001585 10.847167 4.440245 42 H 7.042410 6.034596 8.308233 15.017948 6.986518 43 H 6.661946 5.989365 7.432218 14.714593 6.902751 44 H 3.259392 3.979994 4.039774 10.911112 4.128402 45 H 2.504561 4.191965 2.723084 9.139575 3.742409 46 H 5.560764 6.838814 2.974291 9.622597 6.552440 47 H 6.609015 7.846258 3.468902 10.533248 7.683286 48 H 6.028159 6.827837 4.174224 11.317478 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331489 1.550320 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822707 3.914671 2.549686 1.534522 0.000000 16 C 5.430866 2.956593 2.519848 1.506411 2.483349 17 C 7.213128 4.763321 4.814476 3.913881 4.678574 18 C 6.663059 4.352663 4.273817 3.671171 4.347922 19 C 10.374999 8.932734 8.948885 8.928044 9.261672 20 C 7.379213 5.329538 5.293727 4.938770 5.480237 21 C 8.365602 6.359017 6.528083 6.144453 6.770244 22 C 9.247330 7.439735 7.599391 7.344419 7.884476 23 C 9.247056 7.634376 7.638512 7.541369 7.924498 24 C 8.364056 6.803386 6.618801 6.603727 6.863861 25 C 7.384365 5.606192 5.361127 5.240571 5.553004 26 C 3.205694 2.504699 1.524033 2.531524 3.010245 27 C 3.563760 3.561936 2.535709 3.626290 3.682864 28 C 4.199991 4.691982 3.806509 4.772757 4.695397 29 C 4.524825 5.047549 4.346576 5.123208 5.149165 30 C 4.242783 4.364584 3.842771 4.415542 4.690386 31 C 3.589833 3.090093 2.554055 3.111796 3.649898 32 H 3.129051 4.453273 5.177146 6.603830 7.549707 33 H 1.081621 2.862441 3.524224 4.819364 5.837312 34 H 4.268227 2.617541 1.931585 2.542247 3.114028 35 H 4.899235 2.769262 2.166085 1.093398 2.161026 36 H 8.139337 5.721720 5.872909 4.949941 5.678923 37 H 8.602105 6.501569 6.806660 6.302925 7.046979 38 H 10.085897 8.298507 8.558909 8.276393 8.866782 39 H 8.617431 7.270636 6.970664 7.085671 7.207294 40 H 6.830961 5.126500 4.649495 4.615092 4.773662 41 H 3.850610 3.808927 2.735910 3.877729 3.826516 42 H 5.347966 6.092028 5.429414 6.175792 6.119887 43 H 4.909741 5.041605 4.687471 5.084969 5.407199 44 H 2.750826 1.091679 2.187204 2.820510 4.242218 45 H 3.314891 1.091709 2.179467 2.760033 4.183189 46 H 5.977158 4.191802 2.764451 2.162653 1.091702 47 H 6.787794 4.714124 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265626 1.438717 2.791342 24 C 5.538580 4.937291 3.764350 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724372 1.399728 26 C 3.861527 6.237671 5.764880 10.338643 6.787226 27 C 4.890996 7.260245 6.598828 10.626960 7.436416 28 C 6.141500 8.544425 7.948745 11.976800 8.818224 29 C 6.575619 8.973489 8.566964 12.993192 9.585392 30 C 5.852706 8.172984 7.947435 12.766186 9.097026 31 C 4.503403 6.807089 6.584408 11.502302 7.754227 32 H 6.765167 7.987408 7.079925 8.921680 7.171882 33 H 5.695445 7.607668 7.195564 11.282150 8.062632 34 H 2.528597 4.285035 3.268252 7.144367 3.860612 35 H 2.120205 4.255056 4.326945 9.806607 5.702772 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817169 2.738427 2.724066 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672975 3.405275 40 H 3.772193 4.022553 2.682771 4.600787 2.148847 41 H 4.930735 7.192731 6.354899 9.899628 7.007736 42 H 7.641420 10.040515 9.645605 14.019808 10.659512 43 H 6.483965 8.708278 8.626724 13.635169 9.850058 44 H 3.354170 5.081543 4.947944 9.821566 6.066597 45 H 2.562939 3.917223 3.497393 8.054331 4.422361 46 H 2.755917 4.794817 4.180331 8.563329 5.076352 47 H 2.696834 4.495060 4.398519 9.429388 5.584029 48 H 3.437352 5.711754 5.402552 10.237561 6.526032 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095297 9.064658 7.974338 6.757393 27 C 8.753692 9.675559 9.449540 8.246400 7.150933 28 C 10.135477 11.061963 10.819594 9.598903 8.523074 29 C 10.860855 11.886310 11.773400 10.611631 9.455957 30 C 10.304103 11.426244 11.474087 10.408327 9.168027 31 C 8.939530 10.082255 10.184386 9.166561 7.897610 32 H 7.961456 8.409793 8.122303 7.342180 6.832972 33 H 9.074344 10.042586 10.102548 9.204832 8.143713 34 H 5.179021 6.061208 5.892625 4.777441 3.602341 35 H 6.795756 8.068046 8.396391 7.547399 6.171039 36 H 2.926239 4.245354 5.259351 5.274097 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153979 8.794083 7.535902 6.541443 42 H 11.940594 12.956668 12.818191 11.637400 10.501592 43 H 11.006187 12.180321 12.314495 11.298475 10.026339 44 H 7.009802 8.170409 8.493573 7.737313 6.503317 45 H 5.354448 6.448456 6.740256 6.029044 4.845163 46 H 6.433729 7.419224 7.289211 6.132038 4.900400 47 H 6.785135 7.937622 8.078459 7.110158 5.798199 48 H 7.830436 8.931646 8.923161 7.811627 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559459 5.489729 6.288523 7.070881 7.125301 33 H 3.023666 3.474705 3.842806 3.850802 3.438824 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968548 5.018165 4.061895 36 H 7.288562 8.333958 9.611411 10.006653 9.159544 37 H 8.325745 9.173678 10.536567 11.145121 10.464835 38 H 10.067707 10.692654 12.078851 12.871384 12.364738 39 H 8.215996 8.306826 9.612529 10.720257 10.656621 40 H 5.950245 6.228667 7.581880 8.567261 8.372361 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970370 4.894569 4.944682 4.015148 45 H 3.456324 4.470864 5.686728 6.108034 5.410787 46 H 3.350503 3.703017 4.814128 5.530161 5.300869 47 H 4.011209 4.738131 5.668118 6.001980 5.446023 48 H 2.670070 3.182462 3.949125 4.294575 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992458 4.162024 0.000000 34 H 4.436631 4.862875 4.853630 0.000000 35 H 2.791647 7.124066 4.752217 3.541859 0.000000 36 H 7.798274 8.806788 8.537950 5.323981 5.198300 37 H 9.082758 8.425499 9.243010 5.706014 6.799968 38 H 11.007766 9.174122 10.884074 7.083644 8.937506 39 H 9.486285 7.381299 9.486259 5.055286 8.092459 40 H 7.157356 6.448669 7.553552 2.814674 5.629188 41 H 3.371398 5.128042 4.042753 3.179069 4.515194 42 H 3.388391 7.834747 4.611937 6.934998 6.025918 43 H 2.133653 7.924418 3.976068 6.558098 4.528857 44 H 2.785118 5.162858 2.717451 3.615221 2.595566 45 H 4.093633 4.587896 3.808336 2.507210 3.089912 46 H 4.294059 7.284423 6.152545 2.665250 3.062199 47 H 4.448211 8.523815 6.767985 3.942096 2.518463 48 H 3.120806 7.771668 5.644163 3.757213 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288182 4.957761 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879640 10.194102 7.491473 5.571799 42 H 11.069004 12.228263 13.945839 11.707569 9.593790 43 H 9.642457 11.080589 13.085180 11.601521 9.275511 44 H 5.970066 7.005056 8.972207 8.267467 6.075599 45 H 4.825246 5.458157 7.269058 6.604317 4.537424 46 H 5.807182 6.869186 8.447698 6.360261 4.012953 47 H 5.387680 6.975028 8.873110 7.526488 5.129242 48 H 6.709978 8.108907 9.924252 8.078627 5.685060 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941249 4.488302 0.000000 45 H 4.550866 7.162896 6.057590 1.779488 0.000000 46 H 3.532093 6.495030 6.137274 4.755938 4.368288 47 H 4.903764 6.924690 6.030567 4.929585 4.843701 48 H 3.521077 5.198993 4.637159 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723255 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2249787548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000003 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1110 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 -0.000004434 -0.000002182 2 9 -0.000001350 -0.000001822 -0.000000492 3 9 0.000001834 0.000004383 0.000001637 4 8 0.000000741 0.000001276 0.000000453 5 7 -0.000003008 0.000000925 0.000001491 6 7 -0.000002984 0.000001937 0.000001841 7 7 -0.000004142 0.000003220 0.000002999 8 7 0.000000786 -0.000001297 -0.000000897 9 7 0.000001285 0.000001536 0.000000429 10 6 -0.000003667 0.000003344 0.000002612 11 6 -0.000003658 0.000001935 0.000001990 12 6 -0.000001898 -0.000000310 0.000000322 13 6 -0.000000134 -0.000000131 0.000000227 14 6 0.000001062 -0.000001493 -0.000001017 15 6 0.000002788 -0.000001221 -0.000001439 16 6 0.000000584 -0.000002161 -0.000001266 17 6 0.000000046 -0.000003934 -0.000001860 18 6 0.000000493 -0.000002301 -0.000001231 19 6 0.000001224 0.000000967 0.000000256 20 6 0.000000583 -0.000001422 -0.000000873 21 6 -0.000000151 -0.000002188 -0.000001106 22 6 -0.000000193 -0.000001351 -0.000000672 23 6 0.000000971 0.000000123 -0.000000133 24 6 0.000001645 0.000001018 -0.000000286 25 6 0.000001463 0.000000200 -0.000000414 26 6 0.000000373 0.000000529 0.000000248 27 6 0.000001128 0.000002250 0.000000741 28 6 0.000001173 0.000002860 0.000000877 29 6 0.000000673 0.000001735 0.000000711 30 6 -0.000000211 0.000000256 0.000000045 31 6 -0.000000447 -0.000000327 -0.000000097 32 1 -0.000004107 0.000004223 0.000003339 33 1 -0.000003548 0.000001415 0.000001727 34 1 0.000000640 0.000000959 0.000000144 35 1 0.000000336 -0.000002482 -0.000001339 36 1 -0.000000252 -0.000004941 -0.000002331 37 1 -0.000000850 -0.000003457 -0.000001427 38 1 -0.000000543 -0.000002072 -0.000000798 39 1 0.000002436 0.000002171 0.000000359 40 1 0.000002090 0.000000781 -0.000000220 41 1 0.000001476 0.000003098 0.000001045 42 1 0.000000692 0.000002305 0.000000962 43 1 -0.000000817 -0.000000593 -0.000000046 44 1 -0.000002685 -0.000001268 0.000000202 45 1 -0.000002204 -0.000000892 0.000000199 46 1 0.000003535 -0.000000225 -0.000001164 47 1 0.000003576 -0.000002305 -0.000002203 48 1 0.000003158 -0.000000818 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004941 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000078 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.14D-11 DEPred=-1.12D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.34578423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.960833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964130 7.929892 6.648866 2 9 0 -2.037568 10.789944 2.893225 3 9 0 2.327132 9.578268 -0.075647 4 8 0 1.106916 8.410593 4.411569 5 7 0 1.141269 11.148665 5.065998 6 7 0 2.166216 10.869289 5.895497 7 7 0 2.746642 12.497965 4.439411 8 7 0 -0.478319 7.356350 6.487920 9 7 0 3.707279 4.247068 12.059650 10 6 0 3.101885 11.703074 5.483597 11 6 0 1.508023 12.114913 4.202018 12 6 0 -0.087007 10.386186 5.128831 13 6 0 -0.047950 9.169278 4.169091 14 6 0 -1.327996 8.296901 4.356263 15 6 0 -1.292891 7.067529 3.438565 16 6 0 -1.457414 7.850999 5.789335 17 6 0 -2.195861 7.247620 8.025635 18 6 0 -0.874421 7.014061 7.765968 19 6 0 2.936638 4.718717 11.336200 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140619 6.390723 10.075609 22 6 0 0.781064 5.827105 10.943560 23 6 0 1.976460 5.303336 10.438320 24 6 0 2.241976 5.350244 9.066013 25 6 0 1.311263 5.912913 8.205224 26 6 0 0.046132 9.669477 2.732557 27 6 0 1.161509 9.374755 1.949900 28 6 0 1.245193 9.874590 0.659129 29 6 0 0.256636 10.669354 0.100955 30 6 0 -0.860706 10.970364 0.873272 31 6 0 -0.943755 10.468661 2.161022 32 1 0 4.072741 11.744218 5.955804 33 1 0 0.845895 12.498929 3.437804 34 1 0 1.017189 8.018948 5.297469 35 1 0 -2.197839 8.911706 4.109472 36 1 0 -2.752775 7.038164 8.926548 37 1 0 -1.053546 6.817876 10.477048 38 1 0 0.587988 5.796995 12.009901 39 1 0 3.171695 4.944696 8.683188 40 1 0 1.506382 5.947858 7.139675 41 1 0 1.959979 8.766585 2.354908 42 1 0 0.366800 11.039879 -0.911006 43 1 0 -1.666939 11.587387 0.494309 44 1 0 -0.928730 11.038046 4.887281 45 1 0 -0.183391 10.043591 6.160901 46 1 0 -0.398677 6.477206 3.647642 47 1 0 -2.175097 6.444817 3.602905 48 1 0 -1.273759 7.373835 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810744 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670116 4.225453 4.794528 0.000000 5 N 5.451630 3.867122 5.505355 2.815403 0.000000 6 N 5.960542 5.166404 6.111235 3.060938 1.347826 7 N 7.639495 5.310056 5.393178 4.404098 2.188708 8 N 2.556190 5.209862 7.475821 2.817026 4.361948 9 N 9.345987 12.642620 13.326363 9.087903 10.155177 10 C 7.238183 5.827334 6.001686 3.996195 2.079849 11 C 6.595576 4.004959 5.040231 3.731861 1.347073 12 C 4.076974 2.994268 5.793738 2.417205 1.447061 13 C 4.023613 2.865828 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438191 3.838431 15 C 3.720584 3.835142 5.635429 2.917127 5.022882 16 C 1.736436 4.166705 7.190568 2.964316 4.260395 17 C 1.717912 6.238168 9.566617 5.032128 5.925710 18 C 2.540383 6.273263 8.849635 4.138598 5.333648 19 C 8.191569 11.527634 12.418413 8.057813 9.158767 20 C 3.985552 7.568805 9.580832 4.825052 6.040910 21 C 4.699343 8.633551 10.922374 6.141463 7.026909 22 C 6.073926 9.868250 11.742422 7.031892 7.936906 23 C 6.757824 10.155971 11.355242 6.836146 7.982936 24 C 6.292910 9.274058 10.072408 5.684888 7.129752 25 C 4.976890 7.950940 9.112610 4.546646 6.107106 26 C 5.236918 2.371301 3.619019 2.351410 2.971913 27 C 6.417851 3.623081 2.345834 2.644315 3.585698 28 C 7.574774 4.074994 1.341005 4.030286 4.588525 29 C 7.794429 3.615893 2.347043 4.940280 5.065961 30 C 6.857576 2.344731 3.605647 4.789937 4.649585 31 C 5.537870 1.354906 4.061304 3.675031 3.639865 32 H 8.034112 6.901152 6.642055 4.721635 3.120891 33 H 6.760422 3.395814 4.802985 4.210800 2.135761 34 H 4.205366 4.773924 5.746113 0.972757 3.140717 35 H 2.828371 2.243373 6.199588 3.356155 4.131413 36 H 2.455134 7.140614 10.644112 6.096377 6.853003 37 H 4.420620 8.617424 11.419638 6.632826 7.269966 38 H 6.775506 10.720861 12.782141 8.052008 8.784320 39 H 7.120267 9.737917 9.944872 5.875584 7.462970 40 H 4.914756 7.351035 8.118767 3.696918 5.610868 41 H 6.586727 4.512665 2.588674 2.254839 3.700621 42 H 8.827161 4.507285 2.583996 5.982534 6.027952 43 H 7.275888 2.555011 4.507107 5.755972 5.383200 44 H 4.111770 2.295068 6.112467 3.357627 2.080642 45 H 3.526803 3.830499 6.738975 2.718774 2.043215 46 H 4.207041 4.674914 5.559632 2.566784 5.119150 47 H 3.479353 4.404848 6.604569 3.910220 5.938443 48 H 4.615474 3.536413 4.889423 3.290641 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436809 6.405698 0.000000 9 N 9.177443 11.272452 7.630927 0.000000 10 C 1.319218 1.359549 5.720187 9.960070 0.000000 11 C 2.202878 1.318052 5.640464 11.334995 2.086254 12 C 2.428617 3.600622 3.343674 10.006080 3.468298 13 C 3.282232 4.354650 2.974709 10.029498 4.250825 14 C 4.603904 5.853078 2.480030 10.054716 5.700591 15 C 5.696956 6.841721 3.169465 10.357597 6.707048 16 C 4.717206 6.410200 1.300509 8.887025 5.976551 17 C 6.056541 8.053288 2.307886 7.753945 7.374221 18 C 5.254229 7.365547 1.381110 6.861773 6.557978 19 C 8.247686 10.398004 6.490367 1.157463 9.113808 20 C 5.635984 7.865968 2.466337 5.387515 6.860046 21 C 6.546173 8.797807 3.730683 4.830941 7.734435 22 C 7.268095 9.521965 4.876204 3.507835 8.350115 23 C 7.187008 9.399084 5.083942 2.596179 8.171445 24 C 6.365357 8.529364 4.251003 3.510837 7.343813 25 C 5.534569 7.720400 2.869713 4.834514 6.643760 26 C 3.992304 4.266901 4.441661 11.393032 4.587086 27 C 4.337142 4.297063 5.230356 11.618139 4.655442 28 C 5.408997 4.840142 6.579273 12.950009 5.483261 29 C 6.104358 5.325988 7.232529 14.005823 6.175504 30 C 5.864743 5.297534 6.688167 13.827662 6.123241 31 C 4.876343 4.788336 5.350248 12.582654 5.378706 32 H 2.098565 2.150842 6.344185 9.674593 1.080385 33 H 3.230979 2.148501 6.123959 12.272610 3.147721 34 H 3.130869 4.877383 2.023056 8.196997 4.237144 35 H 5.105584 6.117026 3.321580 10.946899 6.145489 36 H 6.932623 8.954742 3.349821 7.703171 8.239681 37 H 6.911688 9.119095 4.066200 5.637299 8.128181 38 H 8.099685 10.338041 5.836169 3.483493 9.153911 39 H 6.624425 8.674225 4.894679 3.489131 7.477829 40 H 5.118969 7.192605 2.519459 5.651795 6.197639 41 H 4.123065 4.345939 5.001584 10.847171 4.440226 42 H 7.042405 6.034619 8.308232 15.017956 6.986520 43 H 6.661949 5.989380 7.432218 14.714605 6.902757 44 H 3.259397 3.979988 4.039777 10.911133 4.128403 45 H 2.504570 4.191965 2.723085 9.139597 3.742414 46 H 5.560748 6.838820 2.974292 9.622592 6.552431 47 H 6.609003 7.846264 3.468898 10.533232 7.683281 48 H 6.028148 6.827848 4.174225 11.317475 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331501 1.550319 0.000000 14 C 4.758572 2.549907 1.560318 0.000000 15 C 5.822720 3.914670 2.549685 1.534522 0.000000 16 C 5.430870 2.956594 2.519849 1.506411 2.483348 17 C 7.213137 4.763332 4.814480 3.913882 4.678568 18 C 6.663068 4.352670 4.273820 3.671171 4.347919 19 C 10.375028 8.932752 8.948894 8.928047 9.261667 20 C 7.379227 5.329548 5.293731 4.938770 5.480233 21 C 8.365611 6.359026 6.528086 6.144453 6.770241 22 C 9.247345 7.439747 7.599395 7.344420 7.884472 23 C 9.247080 7.634392 7.638519 7.541371 7.924494 24 C 8.364083 6.803402 6.618809 6.603728 6.863856 25 C 7.384388 5.606204 5.361133 5.240571 5.552999 26 C 3.205713 2.504700 1.524034 2.531524 3.010243 27 C 3.563786 3.561936 2.535709 3.626291 3.682865 28 C 4.200022 4.691985 3.806510 4.772756 4.695394 29 C 4.524856 5.047555 4.346577 5.123206 5.149157 30 C 4.242807 4.364591 3.842773 4.415539 4.690376 31 C 3.589850 3.090098 2.554056 3.111794 3.649892 32 H 3.129051 4.453273 5.177137 6.603823 7.549696 33 H 1.081621 2.862440 3.524247 4.819378 5.837337 34 H 4.268239 2.617538 1.931584 2.542247 3.114032 35 H 4.899236 2.769259 2.166084 1.093398 2.161027 36 H 8.139347 5.721733 5.872914 4.949942 5.678916 37 H 8.602107 6.501573 6.806661 6.302924 7.046975 38 H 10.085910 8.298518 8.558914 8.276394 8.866778 39 H 8.617465 7.270654 6.970673 7.085674 7.207289 40 H 6.830988 5.126513 4.649501 4.615093 4.773658 41 H 3.850633 3.808924 2.735909 3.877731 3.826521 42 H 5.347999 6.092034 5.429415 6.175790 6.119877 43 H 4.909762 5.041613 4.687472 5.084965 5.407187 44 H 2.750817 1.091679 2.187204 2.820508 4.242216 45 H 3.314887 1.091709 2.179466 2.760030 4.183186 46 H 5.977171 4.191799 2.764448 2.162653 1.091702 47 H 6.787805 4.714123 3.502571 2.171484 1.092275 48 H 5.787809 4.240591 2.809020 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861529 6.237675 5.764883 10.338651 6.787229 27 C 4.890997 7.260247 6.598828 10.626965 7.436416 28 C 6.141499 8.544427 7.948745 11.976804 8.818224 29 C 6.575619 8.973492 8.566965 12.993199 9.585394 30 C 5.852706 8.172989 7.947438 12.766196 9.097030 31 C 4.503405 6.807096 6.584412 11.502312 7.754232 32 H 6.765166 7.987425 7.079936 8.921718 7.171898 33 H 5.695452 7.607675 7.195573 11.282179 8.062645 34 H 2.528596 4.285035 3.268252 7.144374 3.860614 35 H 2.120205 4.255058 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192732 6.354898 9.899631 7.007735 42 H 7.641419 10.040518 9.645606 14.019815 10.659513 43 H 6.483965 8.708283 8.626727 13.635180 9.850062 44 H 3.354172 5.081555 4.947953 9.821585 6.066608 45 H 2.562938 3.917234 3.497401 8.054352 4.422372 46 H 2.755918 4.794813 4.180330 8.563325 5.076350 47 H 2.696831 4.495049 4.398510 9.429374 5.584019 48 H 3.437351 5.711749 5.402550 10.237558 6.526030 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043974 9.095301 9.064664 7.974344 6.757397 27 C 8.753692 9.675561 9.449543 8.246403 7.150934 28 C 10.135477 11.061965 10.819597 9.598905 8.523075 29 C 10.860857 11.886315 11.773405 10.611634 9.455959 30 C 10.304108 11.426251 11.474095 10.408332 9.168030 31 C 8.939535 10.082262 10.184395 9.166568 7.897615 32 H 7.961476 8.409820 8.122334 7.342207 6.832991 33 H 9.074351 10.042599 10.102572 9.204861 8.143738 34 H 5.179021 6.061210 5.892631 4.777448 3.602347 35 H 6.795756 8.068047 8.396393 7.547401 6.171041 36 H 2.926240 4.245352 5.259348 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346643 9.153978 8.794084 7.535903 6.541443 42 H 11.940596 12.956672 12.818195 11.637402 10.501593 43 H 11.006193 12.180329 12.314504 11.298481 10.026343 44 H 7.009812 8.170422 8.493589 7.737329 6.503330 45 H 5.354458 6.448469 6.740274 6.029062 4.845178 46 H 6.433726 7.419221 7.289208 6.132033 4.900396 47 H 6.785125 7.937611 8.078447 7.110146 5.798187 48 H 7.830433 8.931643 8.923159 7.811625 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559446 5.489708 6.288505 7.070873 7.125298 33 H 3.023704 3.474757 3.842867 3.850861 3.438869 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020371 4.968549 5.018165 4.061894 36 H 7.288567 8.333960 9.611414 10.006657 9.159551 37 H 8.325746 9.173677 10.536566 11.145123 10.464839 38 H 10.067712 10.692656 12.078854 12.871389 12.364746 39 H 8.216003 8.306830 9.612532 10.720261 10.656628 40 H 5.950249 6.228669 7.581880 8.567261 8.372364 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970371 4.894573 4.944689 4.015156 45 H 3.456324 4.470864 5.686730 6.108039 5.410793 46 H 3.350497 3.703012 4.814118 5.530147 5.300855 47 H 4.011209 4.738133 5.668116 6.001974 5.446016 48 H 2.670071 3.182467 3.949124 4.294567 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992492 4.162024 0.000000 34 H 4.436631 4.862863 4.853651 0.000000 35 H 2.791647 7.124060 4.752223 3.541858 0.000000 36 H 7.798282 8.806811 8.537956 5.323982 5.198301 37 H 9.082762 8.425515 9.243008 5.706010 6.799967 38 H 11.007775 9.174151 10.884083 7.083645 8.937507 39 H 9.486293 7.381328 9.486297 5.055295 8.092462 40 H 7.157361 6.448684 7.553583 2.814684 5.629190 41 H 3.371397 5.128012 4.042800 3.179069 4.515196 42 H 3.388392 7.834741 4.611996 6.934998 6.025918 43 H 2.133653 7.924421 3.976104 6.558098 4.528855 44 H 2.785124 5.162860 2.717436 3.615218 2.595563 45 H 4.093637 4.587903 3.808329 2.507207 3.089907 46 H 4.294050 7.284408 6.152572 2.665253 3.062199 47 H 4.448207 8.523805 6.768007 3.942097 2.518465 48 H 3.120798 7.771659 5.644196 3.757219 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879637 10.194101 7.491476 5.571801 42 H 11.069008 12.228265 13.945844 11.707572 9.593789 43 H 9.642465 11.080594 13.085189 11.601528 9.275513 44 H 5.970081 7.005062 8.972221 8.267484 6.075611 45 H 4.825260 5.458162 7.269072 6.604337 4.537440 46 H 5.807177 6.869185 8.447696 6.360256 4.012948 47 H 5.387666 6.975019 8.873099 7.526474 5.129230 48 H 6.709971 8.108904 9.924250 8.078625 5.685059 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957144 2.531949 0.000000 44 H 4.462856 5.941257 4.488311 0.000000 45 H 4.550863 7.162902 6.057597 1.779487 0.000000 46 H 3.532092 6.495014 6.137259 4.755935 4.368286 47 H 4.903769 6.924682 6.030557 4.929584 4.843698 48 H 3.521088 5.198983 4.637144 4.447560 4.747053 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2237989107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000000 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1455 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2939 903. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000004130 -0.000002039 2 9 -0.000001106 -0.000001968 -0.000000548 3 9 0.000002005 0.000004361 0.000001497 4 8 0.000000786 0.000001358 0.000000322 5 7 -0.000002797 0.000001407 0.000001443 6 7 -0.000003182 0.000002082 0.000001972 7 7 -0.000004145 0.000003425 0.000002710 8 7 0.000000755 -0.000001341 -0.000000924 9 7 0.000001250 0.000001707 0.000000430 10 6 -0.000003971 0.000003138 0.000002800 11 6 -0.000003237 0.000001514 0.000001774 12 6 -0.000002154 -0.000000424 0.000000529 13 6 0.000000139 0.000000166 -0.000000194 14 6 0.000000691 -0.000001647 -0.000001094 15 6 0.000003035 -0.000001224 -0.000001478 16 6 0.000000630 -0.000002483 -0.000001338 17 6 -0.000000009 -0.000004024 -0.000002043 18 6 0.000000465 -0.000002185 -0.000001209 19 6 0.000000915 0.000001047 -0.000000082 20 6 0.000000642 -0.000001451 -0.000000887 21 6 -0.000000101 -0.000002288 -0.000000966 22 6 0.000000247 -0.000001558 -0.000000763 23 6 0.000000926 0.000000178 -0.000000229 24 6 0.000001729 0.000000903 0.000000239 25 6 0.000001517 0.000000162 -0.000000327 26 6 0.000000171 0.000000640 0.000000436 27 6 0.000000953 0.000002229 0.000000755 28 6 0.000001198 0.000002741 0.000001100 29 6 0.000000525 0.000001911 0.000000770 30 6 -0.000000261 0.000000244 0.000000141 31 6 -0.000000403 -0.000000316 0.000000109 32 1 -0.000004118 0.000004322 0.000003338 33 1 -0.000003566 0.000001254 0.000001727 34 1 0.000000762 0.000000788 0.000000265 35 1 0.000000277 -0.000002532 -0.000001320 36 1 -0.000000245 -0.000004881 -0.000002315 37 1 -0.000000908 -0.000003450 -0.000001406 38 1 -0.000000570 -0.000002032 -0.000000898 39 1 0.000002323 0.000002263 0.000000351 40 1 0.000002092 0.000000807 -0.000000270 41 1 0.000001529 0.000002996 0.000001017 42 1 0.000000696 0.000002352 0.000000915 43 1 -0.000000724 -0.000000572 -0.000000063 44 1 -0.000002607 -0.000001286 0.000000178 45 1 -0.000002207 -0.000000900 0.000000267 46 1 0.000003394 -0.000000202 -0.000001167 47 1 0.000003511 -0.000002316 -0.000002201 48 1 0.000003128 -0.000000782 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000097 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 5.05D-11 DEPred=-1.96D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.70208030D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 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-0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00001 -0.00001 -0.02408 D106 3.10447 -0.00000 0.00000 -0.00001 -0.00001 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.078109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964132 7.929897 6.648865 2 9 0 -2.037566 10.789950 2.893239 3 9 0 2.327123 9.578276 -0.075651 4 8 0 1.106912 8.410583 4.411562 5 7 0 1.141273 11.148649 5.066000 6 7 0 2.166203 10.869292 5.895526 7 7 0 2.746663 12.497926 4.439407 8 7 0 -0.478326 7.356337 6.487912 9 7 0 3.707297 4.247115 12.059654 10 6 0 3.101883 11.703062 5.483622 11 6 0 1.508048 12.114869 4.201998 12 6 0 -0.087007 10.386174 5.128833 13 6 0 -0.047954 9.169270 4.169089 14 6 0 -1.328001 8.296893 4.356257 15 6 0 -1.292898 7.067525 3.438555 16 6 0 -1.457420 7.850989 5.789329 17 6 0 -2.195865 7.247622 8.025631 18 6 0 -0.874426 7.014056 7.765963 19 6 0 2.936650 4.718751 11.336200 20 6 0 0.109125 6.433436 8.698335 21 6 0 -0.140625 6.390717 10.075605 22 6 0 0.781063 5.827109 10.943556 23 6 0 1.976466 5.303354 10.438318 24 6 0 2.241984 5.350267 9.066013 25 6 0 1.311267 5.912925 8.205223 26 6 0 0.046128 9.669475 2.732559 27 6 0 1.161501 9.374750 1.949896 28 6 0 1.245187 9.874598 0.659131 29 6 0 0.256635 10.669377 0.100967 30 6 0 -0.860704 10.970386 0.873288 31 6 0 -0.943755 10.468670 2.161032 32 1 0 4.072728 11.744217 5.955848 33 1 0 0.845936 12.498865 3.437760 34 1 0 1.017185 8.018929 5.297459 35 1 0 -2.197844 8.911700 4.109468 36 1 0 -2.752777 7.038173 8.926548 37 1 0 -1.053557 6.817858 10.477043 38 1 0 0.587985 5.796996 12.009896 39 1 0 3.171709 4.944731 8.683188 40 1 0 1.506389 5.947875 7.139673 41 1 0 1.959966 8.766571 2.354897 42 1 0 0.366800 11.039912 -0.910990 43 1 0 -1.666932 11.587419 0.494331 44 1 0 -0.928728 11.038037 4.887288 45 1 0 -0.183388 10.043577 6.160902 46 1 0 -0.398689 6.477196 3.647633 47 1 0 -2.175109 6.444817 3.602889 48 1 0 -1.273762 7.373835 2.390214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810733 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670116 4.225451 4.794528 0.000000 5 N 5.451622 3.867114 5.505351 2.815400 0.000000 6 N 5.960528 5.166400 6.111266 3.060963 1.347826 7 N 7.639488 5.310053 5.393154 4.404081 2.188708 8 N 2.556190 5.209856 7.475822 2.817028 4.361945 9 N 9.345988 12.642599 13.326357 9.087892 10.155139 10 C 7.238170 5.827331 6.001706 3.996202 2.079849 11 C 6.595571 4.004952 5.040185 3.731831 1.347073 12 C 4.076965 2.994260 5.793736 2.417205 1.447062 13 C 4.023609 2.865826 4.881198 1.402895 2.477227 14 C 2.840362 2.976447 5.885889 2.438194 3.838432 15 C 3.720591 3.835147 5.635430 2.917129 5.022882 16 C 1.736436 4.166701 7.190568 2.964319 4.260395 17 C 1.717912 6.238157 9.566616 5.032128 5.925700 18 C 2.540383 6.273254 8.849635 4.138598 5.333639 19 C 8.191570 11.527614 12.418408 8.057803 9.158733 20 C 3.985553 7.568794 9.580833 4.825051 6.040896 21 C 4.699342 8.633540 10.922376 6.141464 7.026900 22 C 6.073927 9.868236 11.742422 7.031889 7.936889 23 C 6.757825 10.155954 11.355239 6.836138 7.982908 24 C 6.292912 9.274041 10.072404 5.684878 7.129720 25 C 4.976893 7.950926 9.112608 4.546638 6.107080 26 C 5.236912 2.371300 3.619019 2.351409 2.971910 27 C 6.417847 3.623081 2.345834 2.644314 3.585698 28 C 7.574770 4.074994 1.341006 4.030286 4.588519 29 C 7.794425 3.615893 2.347044 4.940279 5.065949 30 C 6.857571 2.344732 3.605648 4.789936 4.649573 31 C 5.537863 1.354906 4.061305 3.675029 3.639856 32 H 8.034097 6.901151 6.642094 4.721652 3.120891 33 H 6.760420 3.395803 4.802896 4.210753 2.135760 34 H 4.205367 4.773922 5.746113 0.972757 3.140719 35 H 2.828369 2.243373 6.199586 3.356157 4.131416 36 H 2.455134 7.140600 10.644110 6.096376 6.852989 37 H 4.420619 8.617416 11.419643 6.632832 7.269966 38 H 6.775505 10.720847 12.782141 8.052007 8.784305 39 H 7.120270 9.737898 9.944865 5.875569 7.462930 40 H 4.914760 7.351021 8.118763 3.696905 5.610836 41 H 6.586724 4.512665 2.588674 2.254839 3.700626 42 H 8.827158 4.507285 2.583996 5.982533 6.027939 43 H 7.275883 2.555012 4.507107 5.755971 5.383186 44 H 4.111758 2.295059 6.112465 3.357627 2.080644 45 H 3.526796 3.830492 6.738973 2.718774 2.043214 46 H 4.207046 4.674920 5.559639 2.566790 5.119153 47 H 3.479366 4.404850 6.604567 3.910224 5.938444 48 H 4.615480 3.536421 4.889419 3.290639 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436812 6.405690 0.000000 9 N 9.177399 11.272394 7.630925 0.000000 10 C 1.319218 1.359549 5.720184 9.960013 0.000000 11 C 2.202878 1.318052 5.640453 11.334946 2.086253 12 C 2.428616 3.600623 3.343671 10.006051 3.468297 13 C 3.282247 4.354642 2.974707 10.029483 4.250831 14 C 4.603916 5.853074 2.480029 10.054713 5.700597 15 C 5.696975 6.841711 3.169467 10.357607 6.707056 16 C 4.717210 6.410196 1.300509 8.887023 5.976551 17 C 6.056523 8.053278 2.307886 7.753947 7.374204 18 C 5.254217 7.365534 1.381110 6.861773 6.557964 19 C 8.247647 10.397953 6.490364 1.157463 9.113758 20 C 5.635967 7.865946 2.466337 5.387514 6.860024 21 C 6.546155 8.797793 3.730684 4.830940 7.734415 22 C 7.268069 9.521940 4.876204 3.507834 8.350085 23 C 7.186975 9.399042 5.083941 2.596179 8.171403 24 C 6.365325 8.529315 4.251001 3.510836 7.343770 25 C 5.534544 7.720360 2.869710 4.834514 6.643726 26 C 3.992323 4.266890 4.441659 11.393018 4.587097 27 C 4.337174 4.297049 5.230355 11.618129 4.655463 28 C 5.409023 4.840121 6.579273 12.949999 5.483276 29 C 6.104370 5.325964 7.232529 14.005810 6.175509 30 C 5.864747 5.297516 6.688166 13.827646 6.123241 31 C 4.876349 4.788325 5.350245 12.582636 5.378709 32 H 2.098565 2.150842 6.344185 9.674530 1.080385 33 H 3.230979 2.148501 6.123943 12.272563 3.147721 34 H 3.130893 4.877372 2.023057 8.196985 4.237152 35 H 5.105592 6.117027 3.321580 10.946895 6.145494 36 H 6.932598 8.954729 3.349821 7.703176 8.239658 37 H 6.911676 9.119095 4.066204 5.637296 8.128170 38 H 8.099659 10.338020 5.836170 3.483491 9.153882 39 H 6.624389 8.674163 4.894675 3.489132 7.477776 40 H 5.118945 7.192558 2.519455 5.651795 6.197603 41 H 4.123108 4.345927 5.001584 10.847163 4.440255 42 H 7.042416 6.034592 8.308232 15.017943 6.986523 43 H 6.661947 5.989363 7.432217 14.714588 6.902752 44 H 3.259389 3.979997 4.039774 10.911104 4.128401 45 H 2.504557 4.191965 2.723082 9.139566 3.742406 46 H 5.560773 6.838811 2.974293 9.622602 6.552444 47 H 6.609020 7.846255 3.468904 10.533255 7.683289 48 H 6.028166 6.827833 4.174225 11.317482 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331484 1.550320 0.000000 14 C 4.758562 2.549909 1.560319 0.000000 15 C 5.822700 3.914671 2.549686 1.534522 0.000000 16 C 5.430865 2.956594 2.519848 1.506411 2.483349 17 C 7.213130 4.763322 4.814475 3.913881 4.678574 18 C 6.663057 4.352662 4.273816 3.671171 4.347924 19 C 10.374985 8.932727 8.948881 8.928044 9.261675 20 C 7.379209 5.329536 5.293726 4.938770 5.480240 21 C 8.365602 6.359018 6.528083 6.144453 6.770246 22 C 9.247327 7.439733 7.599389 7.344420 7.884478 23 C 9.247045 7.634371 7.638509 7.541369 7.924502 24 C 8.364039 6.803378 6.618796 6.603726 6.863866 25 C 7.384351 5.606184 5.361122 5.240570 5.553008 26 C 3.205685 2.504698 1.524033 2.531523 3.010244 27 C 3.563749 3.561936 2.535709 3.626289 3.682862 28 C 4.199979 4.691982 3.806509 4.772756 4.695395 29 C 4.524814 5.047547 4.346575 5.123207 5.149164 30 C 4.242775 4.364582 3.842771 4.415542 4.690385 31 C 3.589826 3.090091 2.554054 3.111795 3.649898 32 H 3.129050 4.453272 5.177150 6.603833 7.549713 33 H 1.081621 2.862441 3.524214 4.819357 5.837300 34 H 4.268220 2.617541 1.931585 2.542248 3.114030 35 H 4.899234 2.769262 2.166085 1.093398 2.161026 36 H 8.139339 5.721720 5.872908 4.949941 5.678924 37 H 8.602112 6.501572 6.806663 6.302926 7.046980 38 H 10.085897 8.298506 8.558908 8.276393 8.866784 39 H 8.617408 7.270625 6.970656 7.085670 7.207299 40 H 6.830941 5.126489 4.649488 4.615090 4.773668 41 H 3.850599 3.808928 2.735910 3.877728 3.826513 42 H 5.347955 6.092026 5.429413 6.175792 6.119886 43 H 4.909735 5.041603 4.687471 5.084969 5.407199 44 H 2.750831 1.091679 2.187205 2.820511 4.242218 45 H 3.314893 1.091709 2.179467 2.760034 4.183189 46 H 5.977150 4.191803 2.764452 2.162653 1.091702 47 H 6.787788 4.714125 3.502572 2.171484 1.092275 48 H 5.787783 4.240590 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738640 6.610429 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403890 3.774465 2.455439 2.420775 23 C 6.316258 5.197074 4.265626 1.438717 2.791342 24 C 5.538579 4.937292 3.764351 2.456649 2.420234 25 C 4.154306 3.756812 2.486501 3.724372 1.399728 26 C 3.861527 6.237670 5.764879 10.338638 6.787224 27 C 4.890995 7.260244 6.598826 10.626956 7.436414 28 C 6.141499 8.544424 7.948744 11.976796 8.818222 29 C 6.575618 8.973488 8.566962 12.993187 9.585390 30 C 5.852706 8.172983 7.947434 12.766181 9.097024 31 C 4.503403 6.807088 6.584407 11.502297 7.754224 32 H 6.765167 7.987405 7.079921 8.921662 7.171875 33 H 5.695443 7.607672 7.195562 11.282137 8.062627 34 H 2.528598 4.285035 3.268252 7.144363 3.860611 35 H 2.120205 4.255056 4.326944 9.806606 5.702771 36 H 3.490095 1.079662 2.208108 6.599677 2.933985 37 H 4.817170 2.738427 2.724066 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184626 5.877630 4.636229 2.672975 3.405275 40 H 3.772192 4.022554 2.682771 4.600786 2.148847 41 H 4.930734 7.192730 6.354897 9.899625 7.007734 42 H 7.641419 10.040514 9.645604 14.019804 10.659510 43 H 6.483965 8.708277 8.626723 13.635164 9.850056 44 H 3.354171 5.081543 4.947943 9.821558 6.066594 45 H 2.562940 3.917224 3.497392 8.054323 4.422357 46 H 2.755917 4.794817 4.180333 8.563334 5.076356 47 H 2.696834 4.495061 4.398521 9.429395 5.584033 48 H 3.437352 5.711754 5.402554 10.237564 6.526034 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095295 9.064654 7.974333 6.757388 27 C 8.753692 9.675558 9.449537 8.246395 7.150928 28 C 10.135477 11.061962 10.819591 9.598898 8.523070 29 C 10.860854 11.886309 11.773396 10.611626 9.455953 30 C 10.304102 11.426242 11.474083 10.408322 9.168022 31 C 8.939529 10.082252 10.184382 9.166555 7.897605 32 H 7.961451 8.409784 8.122289 7.342163 6.832959 33 H 9.074346 10.042585 10.102538 9.204815 8.143698 34 H 5.179022 6.061208 5.892623 4.777436 3.602336 35 H 6.795756 8.068046 8.396390 7.547398 6.171038 36 H 2.926239 4.245354 5.259353 5.274099 4.278194 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153978 8.794080 7.535897 6.541438 42 H 11.940593 12.956667 12.818187 11.637395 10.501588 43 H 11.006186 12.180319 12.314492 11.298470 10.026335 44 H 7.009802 8.170407 8.493567 7.737305 6.503310 45 H 5.354448 6.448453 6.740250 6.029034 4.845154 46 H 6.433731 7.419227 7.289216 6.132044 4.900405 47 H 6.785138 7.937626 8.078465 7.110166 5.798206 48 H 7.830437 8.931648 8.923164 7.811631 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381878 2.720312 2.392716 1.384523 32 H 5.559466 5.489742 6.288536 7.070890 7.125306 33 H 3.023648 3.474681 3.842780 3.850778 3.438806 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739618 4.020368 4.968547 5.018165 4.061895 36 H 7.288561 8.333956 9.611410 10.006652 9.159543 37 H 8.325747 9.173680 10.536569 11.145123 10.464836 38 H 10.067706 10.692654 12.078851 12.871383 12.364737 39 H 8.215988 8.306819 9.612522 10.720250 10.656614 40 H 5.950238 6.228660 7.581874 8.567255 8.372355 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970372 4.894570 4.944681 4.015147 45 H 3.456323 4.470864 5.686728 6.108033 5.410785 46 H 3.350503 3.703015 4.814126 5.530160 5.300869 47 H 4.011208 4.738128 5.668116 6.001979 5.446023 48 H 2.670069 3.182459 3.949122 4.294574 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418158 0.000000 33 H 2.992444 4.162024 0.000000 34 H 4.436630 4.862879 4.853620 0.000000 35 H 2.791647 7.124068 4.752214 3.541860 0.000000 36 H 7.798273 8.806783 8.537955 5.323981 5.198299 37 H 9.082759 8.425498 9.243019 5.706017 6.799969 38 H 11.007765 9.174115 10.884076 7.083644 8.937505 39 H 9.486278 7.381276 9.486236 5.055278 8.092457 40 H 7.157350 6.448653 7.553530 2.814665 5.629187 41 H 3.371398 5.128059 4.042731 3.179068 4.515193 42 H 3.388392 7.834756 4.611913 6.934997 6.025918 43 H 2.133654 7.924421 3.976055 6.558097 4.528858 44 H 2.785117 5.162856 2.717459 3.615222 2.595567 45 H 4.093632 4.587892 3.808339 2.507210 3.089913 46 H 4.294059 7.284431 6.152530 2.665252 3.062199 47 H 4.448210 8.523821 6.767974 3.942098 2.518462 48 H 3.120806 7.771675 5.644147 3.757214 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310827 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288184 4.957761 4.297554 0.000000 40 H 4.745752 4.295140 4.958357 2.482343 0.000000 41 H 8.269456 8.879643 10.194102 7.491465 5.571792 42 H 11.069003 12.228264 13.945838 11.707562 9.593784 43 H 9.642457 11.080590 13.085179 11.601515 9.275505 44 H 5.970065 7.005059 8.972206 8.267456 6.075589 45 H 4.825246 5.458161 7.269058 6.604304 4.537412 46 H 5.807183 6.869188 8.447701 6.360268 4.012960 47 H 5.387681 6.975029 8.873113 7.526497 5.129251 48 H 6.709978 8.108909 9.924254 8.078631 5.685065 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941248 4.488300 0.000000 45 H 4.550866 7.162894 6.057589 1.779488 0.000000 46 H 3.532090 6.495029 6.137274 4.755939 4.368289 47 H 4.903761 6.924689 6.030567 4.929586 4.843702 48 H 3.521073 5.198992 4.637159 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723256 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2254232293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000003 -0.000002 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2038 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1362 733. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 -0.000004625 -0.000002250 2 9 -0.000001353 -0.000001780 -0.000000554 3 9 0.000001855 0.000004366 0.000001594 4 8 0.000000667 0.000001207 0.000000574 5 7 -0.000003045 0.000000760 0.000001232 6 7 -0.000002894 0.000002021 0.000001996 7 7 -0.000004120 0.000002804 0.000002829 8 7 0.000000811 -0.000001402 -0.000000895 9 7 0.000001262 0.000001545 0.000000421 10 6 -0.000003509 0.000003612 0.000002766 11 6 -0.000003955 0.000002234 0.000002265 12 6 -0.000001839 -0.000000376 0.000000216 13 6 -0.000000295 -0.000000167 0.000000293 14 6 0.000001251 -0.000001482 -0.000000982 15 6 0.000002691 -0.000001184 -0.000001441 16 6 0.000000545 -0.000001907 -0.000001184 17 6 0.000000089 -0.000003728 -0.000001747 18 6 0.000000429 -0.000002407 -0.000001282 19 6 0.000001261 0.000000933 0.000000275 20 6 0.000000564 -0.000001408 -0.000000889 21 6 -0.000000175 -0.000002179 -0.000001122 22 6 -0.000000164 -0.000001334 -0.000000695 23 6 0.000001008 0.000000113 -0.000000080 24 6 0.000001587 0.000001059 -0.000000306 25 6 0.000001530 0.000000173 -0.000000423 26 6 0.000000264 0.000000570 0.000000016 27 6 0.000001134 0.000002238 0.000000795 28 6 0.000001160 0.000002917 0.000000862 29 6 0.000000651 0.000001743 0.000000665 30 6 -0.000000228 0.000000247 0.000000220 31 6 -0.000000390 -0.000000352 -0.000000291 32 1 -0.000004080 0.000004187 0.000003336 33 1 -0.000003464 0.000001402 0.000001737 34 1 0.000000597 0.000000977 0.000000133 35 1 0.000000406 -0.000002505 -0.000001336 36 1 -0.000000238 -0.000004935 -0.000002323 37 1 -0.000000868 -0.000003453 -0.000001438 38 1 -0.000000543 -0.000002084 -0.000000782 39 1 0.000002444 0.000002152 0.000000365 40 1 0.000002073 0.000000764 -0.000000228 41 1 0.000001471 0.000003116 0.000001043 42 1 0.000000707 0.000002314 0.000000962 43 1 -0.000000809 -0.000000606 -0.000000031 44 1 -0.000002711 -0.000001317 0.000000184 45 1 -0.000002196 -0.000000830 0.000000248 46 1 0.000003594 -0.000000240 -0.000001156 47 1 0.000003597 -0.000002303 -0.000002213 48 1 0.000003177 -0.000000849 -0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004935 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000099 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -4.91D-11 DEPred=-4.08D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.57815604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Quartic linear search produced a step of -0.18329. Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 -0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 0.00000 -0.00000 0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 -0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85598 A18 1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A19 1.91892 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91583 A22 1.93076 0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 -0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 -0.00000 0.00000 0.00000 1.93629 A28 1.92847 0.00000 0.00000 -0.00000 0.00000 1.92847 A29 1.88724 -0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 0.00000 -0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 -0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 -0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 -0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 -0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 -0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 -0.00000 -0.00000 0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 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D10 -0.01013 0.00000 0.00000 0.00000 0.00001 -0.01012 D11 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D12 -3.07273 0.00000 0.00000 0.00000 0.00000 -3.07273 D13 0.07424 -0.00000 -0.00000 0.00000 0.00000 0.07424 D14 -1.58704 0.00000 0.00001 -0.00000 0.00000 -1.58704 D15 2.55853 0.00000 0.00001 -0.00001 -0.00000 2.55853 D16 0.50384 0.00000 0.00001 -0.00001 -0.00000 0.50384 D17 1.46808 0.00000 0.00001 -0.00000 0.00000 1.46808 D18 -0.66953 0.00000 0.00001 -0.00001 -0.00000 -0.66953 D19 -2.72422 0.00000 0.00001 -0.00001 0.00000 -2.72422 D20 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 -0.00000 -0.00000 -0.00000 0.00720 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 -0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12774 D28 0.01187 -0.00000 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3.14044 D119 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.255325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929916 6.648871 2 9 0 -2.037570 10.789946 2.893230 3 9 0 2.327123 9.578272 -0.075655 4 8 0 1.106917 8.410595 4.411566 5 7 0 1.141266 11.148662 5.066000 6 7 0 2.166197 10.869307 5.895527 7 7 0 2.746653 12.497942 4.439407 8 7 0 -0.478321 7.356340 6.487914 9 7 0 3.707281 4.247073 12.059648 10 6 0 3.101875 11.703080 5.483622 11 6 0 1.508038 12.114885 4.201999 12 6 0 -0.087010 10.386181 5.128830 13 6 0 -0.047952 9.169276 4.169088 14 6 0 -1.327995 8.296894 4.356259 15 6 0 -1.292884 7.067521 3.438564 16 6 0 -1.457413 7.850997 5.789332 17 6 0 -2.195856 7.247643 8.025639 18 6 0 -0.874420 7.014065 7.765967 19 6 0 2.936640 4.718720 11.336198 20 6 0 0.109128 6.433438 8.698338 21 6 0 -0.140620 6.390719 10.075607 22 6 0 0.781063 5.827101 10.943557 23 6 0 1.976461 5.303336 10.438317 24 6 0 2.241978 5.350249 9.066011 25 6 0 1.311265 5.912918 8.205223 26 6 0 0.046128 9.669476 2.732555 27 6 0 1.161502 9.374753 1.949894 28 6 0 1.245186 9.874594 0.659126 29 6 0 0.256631 10.669366 0.100958 30 6 0 -0.860709 10.970375 0.873278 31 6 0 -0.943758 10.468665 2.161025 32 1 0 4.072721 11.744236 5.955847 33 1 0 0.845926 12.498880 3.437762 34 1 0 1.017187 8.018939 5.297462 35 1 0 -2.197839 8.911696 4.109464 36 1 0 -2.752767 7.038201 8.926557 37 1 0 -1.053549 6.817867 10.477047 38 1 0 0.587985 5.796987 12.009898 39 1 0 3.171699 4.944704 8.683186 40 1 0 1.506386 5.947866 7.139674 41 1 0 1.959971 8.766579 2.354898 42 1 0 0.366795 11.039896 -0.911001 43 1 0 -1.666940 11.587402 0.494318 44 1 0 -0.928735 11.038040 4.887286 45 1 0 -0.183389 10.043582 6.160899 46 1 0 -0.398673 6.477195 3.647650 47 1 0 -2.175093 6.444811 3.602897 48 1 0 -1.273742 7.373825 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670113 4.225453 4.794530 0.000000 5 N 5.451608 3.867118 5.505360 2.815400 0.000000 6 N 5.960514 5.166404 6.111275 3.060961 1.347826 7 N 7.639474 5.310056 5.393167 4.404079 2.188708 8 N 2.556190 5.209861 7.475823 2.817030 4.361950 9 N 9.345988 12.642615 13.326369 9.087903 10.155170 10 C 7.238156 5.827335 6.001717 3.996201 2.079849 11 C 6.595557 4.004956 5.040201 3.731833 1.347073 12 C 4.076953 2.994264 5.793740 2.417204 1.447062 13 C 4.023605 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976450 5.885887 2.438192 3.838432 15 C 3.720597 3.835153 5.635428 2.917126 5.022882 16 C 1.736436 4.166702 7.190568 2.964318 4.260391 17 C 1.717912 6.238156 9.566616 5.032126 5.925690 18 C 2.540383 6.273257 8.849637 4.138599 5.333639 19 C 8.191569 11.527629 12.418419 8.057813 9.158761 20 C 3.985553 7.568800 9.580836 4.825054 6.040904 21 C 4.699342 8.633548 10.922379 6.141467 7.026907 22 C 6.073926 9.868246 11.742428 7.031894 7.936903 23 C 6.757825 10.155967 11.355247 6.836146 7.982930 24 C 6.292912 9.274053 10.072412 5.684887 7.129744 25 C 4.976892 7.950935 9.112614 4.546645 6.107097 26 C 5.236909 2.371300 3.619019 2.351411 2.971915 27 C 6.417844 3.623081 2.345834 2.644316 3.585705 28 C 7.574768 4.074994 1.341005 4.030288 4.588528 29 C 7.794422 3.615893 2.347043 4.940281 5.065960 30 C 6.857567 2.344731 3.605647 4.789938 4.649582 31 C 5.537859 1.354906 4.061305 3.675031 3.639863 32 H 8.034084 6.901155 6.642103 4.721649 3.120891 33 H 6.760409 3.395809 4.802915 4.210758 2.135760 34 H 4.205361 4.773923 5.746114 0.972757 3.140722 35 H 2.828369 2.243375 6.199583 3.356156 4.131417 36 H 2.455134 7.140597 10.644110 6.096374 6.852977 37 H 4.420619 8.617423 11.419645 6.632831 7.269967 38 H 6.775505 10.720858 12.782147 8.052011 8.784318 39 H 7.120269 9.737911 9.944875 5.875581 7.462960 40 H 4.914759 7.351029 8.118769 3.696915 5.610856 41 H 6.586722 4.512665 2.588674 2.254841 3.700631 42 H 8.827155 4.507285 2.583996 5.982535 6.027950 43 H 7.275879 2.555011 4.507107 5.755972 5.383195 44 H 4.111742 2.295065 6.112472 3.357627 2.080644 45 H 3.526781 3.830496 6.738975 2.718769 2.043212 46 H 4.207048 4.674927 5.559644 2.566788 5.119153 47 H 3.479377 4.404854 6.604564 3.910222 5.938444 48 H 4.615488 3.536430 4.889413 3.290632 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436816 6.405693 0.000000 9 N 9.177436 11.272432 7.630926 0.000000 10 C 1.319218 1.359549 5.720188 9.960054 0.000000 11 C 2.202878 1.318052 5.640459 11.334980 2.086254 12 C 2.428616 3.600623 3.343676 10.006075 3.468298 13 C 3.282248 4.354642 2.974711 10.029497 4.250832 14 C 4.603914 5.853073 2.480029 10.054714 5.700596 15 C 5.696972 6.841711 3.169459 10.357591 6.707054 16 C 4.717205 6.410192 1.300509 8.887025 5.976546 17 C 6.056512 8.053266 2.307886 7.753946 7.374193 18 C 5.254216 7.365533 1.381110 6.861773 6.557963 19 C 8.247679 10.397986 6.490366 1.157463 9.113793 20 C 5.635975 7.865954 2.466337 5.387515 6.860033 21 C 6.546162 8.797799 3.730684 4.830941 7.734422 22 C 7.268084 9.521955 4.876205 3.507834 8.350101 23 C 7.187001 9.399068 5.083942 2.596179 8.171430 24 C 6.365353 8.529342 4.251002 3.510837 7.343800 25 C 5.534565 7.720379 2.869710 4.834515 6.643747 26 C 3.992327 4.266895 4.441663 11.393032 4.587101 27 C 4.337179 4.297055 5.230358 11.618142 4.655468 28 C 5.409031 4.840132 6.579275 12.950013 5.483285 29 C 6.104380 5.325978 7.232531 14.005825 6.175520 30 C 5.864755 5.297527 6.688169 13.827661 6.123251 31 C 4.876355 4.788332 5.350249 12.582652 5.378715 32 H 2.098565 2.150842 6.344187 9.674575 1.080385 33 H 3.230979 2.148501 6.123950 12.272595 3.147721 34 H 3.130895 4.877374 2.023057 8.196997 4.237154 35 H 5.105592 6.117027 3.321581 10.946899 6.145495 36 H 6.932585 8.954715 3.349821 7.703174 8.239644 37 H 6.911675 9.119094 4.066204 5.637297 8.128169 38 H 8.099673 10.338035 5.836171 3.483492 9.153897 39 H 6.624424 8.674198 4.894676 3.489132 7.477815 40 H 5.118968 7.192579 2.519455 5.651796 6.197626 41 H 4.123112 4.345931 5.001586 10.847175 4.440259 42 H 7.042427 6.034607 8.308234 15.017958 6.986536 43 H 6.661955 5.989374 7.432220 14.714603 6.902762 44 H 3.259390 3.979998 4.039777 10.911126 4.128403 45 H 2.504556 4.191964 2.723085 9.139589 3.742405 46 H 5.560769 6.838811 2.974280 9.622579 6.552442 47 H 6.609017 7.846255 3.468897 10.533234 7.683287 48 H 6.028162 6.827833 4.174217 11.317464 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331486 1.550319 0.000000 14 C 4.758564 2.549908 1.560318 0.000000 15 C 5.822704 3.914670 2.549686 1.534522 0.000000 16 C 5.430862 2.956590 2.519848 1.506411 2.483348 17 C 7.213120 4.763313 4.814473 3.913881 4.678575 18 C 6.663057 4.352663 4.273818 3.671170 4.347918 19 C 10.375015 8.932748 8.948893 8.928045 9.261660 20 C 7.379217 5.329543 5.293731 4.938769 5.480230 21 C 8.365609 6.359025 6.528088 6.144453 6.770238 22 C 9.247341 7.439746 7.599397 7.344420 7.884467 23 C 9.247068 7.634388 7.638519 7.541369 7.924488 24 C 8.364064 6.803396 6.618807 6.603726 6.863850 25 C 7.384370 5.606198 5.361131 5.240569 5.552994 26 C 3.205693 2.504701 1.524034 2.531523 3.010245 27 C 3.563760 3.561939 2.535709 3.626288 3.682862 28 C 4.199994 4.691986 3.806509 4.772755 4.695395 29 C 4.524830 5.047553 4.346576 5.123207 5.149165 30 C 4.242788 4.364587 3.842772 4.415542 4.690388 31 C 3.589836 3.090095 2.554055 3.111796 3.649901 32 H 3.129051 4.453272 5.177149 6.603831 7.549708 33 H 1.081621 2.862442 3.524219 4.819362 5.837308 34 H 4.268224 2.617541 1.931585 2.542242 3.114021 35 H 4.899236 2.769262 2.166084 1.093398 2.161026 36 H 8.139326 5.721710 5.872906 4.949941 5.678926 37 H 8.602112 6.501575 6.806665 6.302927 7.046975 38 H 10.085911 8.298518 8.558916 8.276394 8.866774 39 H 8.617440 7.270646 6.970669 7.085670 7.207281 40 H 6.830962 5.126504 4.649497 4.615089 4.773652 41 H 3.850608 3.808930 2.735910 3.877727 3.826512 42 H 5.347973 6.092031 5.429414 6.175791 6.119887 43 H 4.909748 5.041608 4.687472 5.084969 5.407202 44 H 2.750832 1.091679 2.187206 2.820510 4.242220 45 H 3.314892 1.091709 2.179465 2.760030 4.183185 46 H 5.977156 4.191801 2.764453 2.162653 1.091702 47 H 6.787791 4.714123 3.502572 2.171484 1.092275 48 H 5.787788 4.240590 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265627 1.438717 2.791342 24 C 5.538580 4.937292 3.764350 2.456650 2.420234 25 C 4.154306 3.756812 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338651 6.787229 27 C 4.890996 7.260243 6.598828 10.626968 7.436418 28 C 6.141499 8.544423 7.948745 11.976808 8.818226 29 C 6.575618 8.973487 8.566964 12.993200 9.585394 30 C 5.852706 8.172982 7.947436 12.766195 9.097029 31 C 4.503403 6.807087 6.584409 11.502310 7.754230 32 H 6.765162 7.987393 7.079919 8.921700 7.171883 33 H 5.695442 7.607663 7.195564 11.282165 8.062636 34 H 2.528594 4.285031 3.268251 7.144374 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817170 2.738425 2.724065 4.589789 2.159493 38 H 6.862801 5.072326 4.650898 2.670713 3.405995 39 H 6.184626 5.877630 4.636229 2.672975 3.405275 40 H 3.772192 4.022555 2.682771 4.600787 2.148847 41 H 4.930734 7.192730 6.354899 9.899636 7.007738 42 H 7.641419 10.040513 9.645606 14.019816 10.659514 43 H 6.483965 8.708275 8.626725 13.635178 9.850061 44 H 3.354166 5.081532 4.947942 9.821578 6.066600 45 H 2.562934 3.917213 3.497391 8.054344 4.422364 46 H 2.755915 4.794814 4.180323 8.563312 5.076340 47 H 2.696836 4.495066 4.398517 9.429376 5.584023 48 H 3.437352 5.711756 5.402549 10.237548 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095303 9.064664 7.974343 6.757396 27 C 8.753696 9.675564 9.449546 8.246404 7.150935 28 C 10.135481 11.061968 10.819600 9.598907 8.523076 29 C 10.860859 11.886317 11.773406 10.611635 9.455960 30 C 10.304108 11.426251 11.474094 10.408331 9.168029 31 C 8.939535 10.082261 10.184393 9.166566 7.897613 32 H 7.961458 8.409801 8.122317 7.342194 6.832980 33 H 9.074353 10.042599 10.102560 9.204839 8.143716 34 H 5.179024 6.061213 5.892631 4.777446 3.602345 35 H 6.795759 8.068049 8.396394 7.547400 6.171039 36 H 2.926237 4.245351 5.259351 5.274098 4.278194 37 H 1.084919 2.136598 3.387664 3.873683 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346649 9.153984 8.794088 7.535906 6.541445 42 H 11.940598 12.956674 12.818197 11.637404 10.501594 43 H 11.006192 12.180328 12.314503 11.298480 10.026342 44 H 7.009807 8.170417 8.493582 7.737321 6.503321 45 H 5.354454 6.448465 6.740267 6.029052 4.845167 46 H 6.433716 7.419209 7.289195 6.132021 4.900385 47 H 6.785129 7.937614 8.078449 7.110148 5.798190 48 H 7.830429 8.931637 8.923149 7.811614 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559468 5.489745 6.288543 7.070899 7.125314 33 H 3.023660 3.474696 3.842800 3.850799 3.438824 34 H 3.200933 3.614591 5.000960 5.882759 5.640112 35 H 2.739617 4.020366 4.968544 5.018162 4.061894 36 H 7.288559 8.333956 9.611409 10.006650 9.159541 37 H 8.325750 9.173683 10.536571 11.145126 10.464840 38 H 10.067714 10.692661 12.078858 12.871391 12.364746 39 H 8.216001 8.306831 9.612533 10.720261 10.656626 40 H 5.950246 6.228668 7.581881 8.567261 8.372362 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970377 4.894577 4.944689 4.015155 45 H 3.456324 4.470865 5.686730 6.108037 5.410790 46 H 3.350508 3.703021 4.814132 5.530167 5.300875 47 H 4.011207 4.738127 5.668113 6.001977 5.446022 48 H 2.670068 3.182454 3.949118 4.294573 3.925161 31 32 33 34 35 31 C 0.000000 32 H 6.418163 0.000000 33 H 2.992457 4.162024 0.000000 34 H 4.436631 4.862880 4.853625 0.000000 35 H 2.791646 7.124068 4.752218 3.541856 0.000000 36 H 7.798271 8.806769 8.537943 5.323978 5.198299 37 H 9.082764 8.425497 9.243020 5.706016 6.799972 38 H 11.007774 9.174131 10.884089 7.083649 8.937509 39 H 9.486290 7.381318 9.486266 5.055291 8.092459 40 H 7.157357 6.448676 7.553551 2.814677 5.629186 41 H 3.371398 5.128059 4.042742 3.179070 4.515191 42 H 3.388392 7.834768 4.611935 6.934998 6.025915 43 H 2.133653 7.924431 3.976072 6.558098 4.528856 44 H 2.785124 5.162858 2.717461 3.615221 2.595568 45 H 4.093635 4.587891 3.808339 2.507207 3.089913 46 H 4.294065 7.284426 6.152541 2.665241 3.062199 47 H 4.448211 8.523817 6.767981 3.942090 2.518462 48 H 3.120810 7.771670 5.644158 3.757203 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310824 0.000000 38 H 4.712560 2.467076 0.000000 39 H 6.288184 4.957761 4.297554 0.000000 40 H 4.745753 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879644 10.194108 7.491477 5.571800 42 H 11.069001 12.228268 13.945847 11.707573 9.593790 43 H 9.642454 11.080595 13.085188 11.601526 9.275511 44 H 5.970052 7.005060 8.972217 8.267476 6.075601 45 H 4.825234 5.458163 7.269069 6.604325 4.537425 46 H 5.807181 6.869176 8.447684 6.360244 4.012938 47 H 5.387688 6.975024 8.873102 7.526475 5.129233 48 H 6.709982 8.108904 9.924244 8.078612 5.685048 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462863 5.941257 4.488308 0.000000 45 H 4.550866 7.162899 6.057594 1.779488 0.000000 46 H 3.532094 6.495035 6.137281 4.755940 4.368282 47 H 4.903760 6.924686 6.030566 4.929586 4.843698 48 H 3.521066 5.198991 4.637164 4.447565 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2245827892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000021 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2208 1207. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000004311 -0.000002072 2 9 -0.000001173 -0.000001913 -0.000000555 3 9 0.000001994 0.000004352 0.000001517 4 8 0.000000782 0.000001246 0.000000306 5 7 -0.000002840 0.000001047 0.000001564 6 7 -0.000003061 0.000001927 0.000001636 7 7 -0.000004063 0.000003488 0.000002977 8 7 0.000000867 -0.000001266 -0.000000857 9 7 0.000001284 0.000001682 0.000000437 10 6 -0.000003799 0.000003143 0.000002707 11 6 -0.000003655 0.000001667 0.000001862 12 6 -0.000001989 -0.000000183 0.000000567 13 6 -0.000000001 -0.000000002 0.000000072 14 6 0.000000889 -0.000001495 -0.000001134 15 6 0.000002852 -0.000001244 -0.000001476 16 6 0.000000512 -0.000002373 -0.000001292 17 6 -0.000000037 -0.000004075 -0.000001964 18 6 0.000000440 -0.000002179 -0.000001249 19 6 0.000001130 0.000000903 0.000000128 20 6 0.000000565 -0.000001433 -0.000000881 21 6 -0.000000152 -0.000002222 -0.000000973 22 6 -0.000000083 -0.000001410 -0.000000679 23 6 0.000000946 0.000000176 -0.000000213 24 6 0.000001696 0.000000974 -0.000000123 25 6 0.000001545 0.000000120 -0.000000402 26 6 0.000000301 0.000000724 0.000000260 27 6 0.000000916 0.000002267 0.000000906 28 6 0.000001233 0.000002753 0.000001000 29 6 0.000000488 0.000001862 0.000000743 30 6 -0.000000279 0.000000220 0.000000246 31 6 -0.000000333 -0.000000388 -0.000000007 32 1 -0.000004119 0.000004276 0.000003343 33 1 -0.000003550 0.000001336 0.000001680 34 1 0.000000743 0.000000900 0.000000212 35 1 0.000000320 -0.000002506 -0.000001322 36 1 -0.000000239 -0.000004931 -0.000002347 37 1 -0.000000854 -0.000003463 -0.000001414 38 1 -0.000000555 -0.000002053 -0.000000822 39 1 0.000002412 0.000002223 0.000000358 40 1 0.000002102 0.000000799 -0.000000242 41 1 0.000001524 0.000003026 0.000001038 42 1 0.000000723 0.000002353 0.000000887 43 1 -0.000000765 -0.000000576 -0.000000051 44 1 -0.000002605 -0.000001333 0.000000103 45 1 -0.000002318 -0.000000794 0.000000221 46 1 0.000003494 -0.000000205 -0.000001176 47 1 0.000003561 -0.000002308 -0.000002180 48 1 0.000003132 -0.000000802 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000059 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -1.73D-11 DEPred=-1.26D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.41902684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85598 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91583 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.709355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964139 7.929876 6.648860 2 9 0 -2.037566 10.789953 2.893235 3 9 0 2.327125 9.578270 -0.075649 4 8 0 1.106909 8.410583 4.411563 5 7 0 1.141278 11.148648 5.066001 6 7 0 2.166211 10.869280 5.895519 7 7 0 2.746667 12.497926 4.439412 8 7 0 -0.478326 7.356345 6.487915 9 7 0 3.707302 4.247125 12.059656 10 6 0 3.101892 11.703050 5.483616 11 6 0 1.508050 12.114875 4.202005 12 6 0 -0.087005 10.386177 5.128833 13 6 0 -0.047955 9.169272 4.169090 14 6 0 -1.328005 8.296900 4.356260 15 6 0 -1.292908 7.067532 3.438555 16 6 0 -1.457422 7.850991 5.789330 17 6 0 -2.195870 7.247602 8.025627 18 6 0 -0.874428 7.014052 7.765962 19 6 0 2.936654 4.718759 11.336202 20 6 0 0.109124 6.433436 8.698335 21 6 0 -0.140628 6.390711 10.075604 22 6 0 0.781061 5.827106 10.943556 23 6 0 1.976469 5.303360 10.438319 24 6 0 2.241990 5.350278 9.066014 25 6 0 1.311271 5.912934 8.205224 26 6 0 0.046127 9.669476 2.732559 27 6 0 1.161501 9.374750 1.949898 28 6 0 1.245188 9.874594 0.659131 29 6 0 0.256637 10.669371 0.100964 30 6 0 -0.860703 10.970383 0.873284 31 6 0 -0.943755 10.468670 2.161030 32 1 0 4.072740 11.744198 5.955837 33 1 0 0.845936 12.498879 3.437775 34 1 0 1.017183 8.018935 5.297462 35 1 0 -2.197846 8.911710 4.109474 36 1 0 -2.752784 7.038142 8.926539 37 1 0 -1.053563 6.817847 10.477041 38 1 0 0.587981 5.796989 12.009896 39 1 0 3.171718 4.944749 8.683191 40 1 0 1.506395 5.947887 7.139675 41 1 0 1.959967 8.766572 2.354902 42 1 0 0.366803 11.039904 -0.910994 43 1 0 -1.666931 11.587415 0.494326 44 1 0 -0.928724 11.038043 4.887288 45 1 0 -0.183388 10.043580 6.160902 46 1 0 -0.398697 6.477203 3.647627 47 1 0 -2.175117 6.444824 3.602894 48 1 0 -1.273777 7.373844 2.390215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810748 0.000000 3 F 8.713995 5.415992 0.000000 4 O 4.670119 4.225452 4.794527 0.000000 5 N 5.451640 3.867120 5.505350 2.815399 0.000000 6 N 5.960546 5.166405 6.111255 3.060953 1.347826 7 N 7.639506 5.310058 5.393160 4.404084 2.188708 8 N 2.556190 5.209858 7.475820 2.817024 4.361939 9 N 9.345988 12.642602 13.326350 9.087890 10.155132 10 C 7.238188 5.827336 6.001698 3.996198 2.079849 11 C 6.595589 4.004959 5.040195 3.731837 1.347073 12 C 4.076984 2.994265 5.793735 2.417205 1.447061 13 C 4.023617 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976447 5.885890 2.438193 3.838431 15 C 3.720579 3.835141 5.635430 2.917130 5.022882 16 C 1.736436 4.166705 7.190568 2.964317 4.260397 17 C 1.717912 6.238169 9.566617 5.032130 5.925715 18 C 2.540383 6.273260 8.849634 4.138597 5.333643 19 C 8.191570 11.527617 12.418402 8.057801 9.158727 20 C 3.985553 7.568798 9.580830 4.825049 6.040895 21 C 4.699342 8.633546 10.922374 6.141465 7.026903 22 C 6.073927 9.868241 11.742420 7.031889 7.936890 23 C 6.757825 10.155958 11.355234 6.836136 7.982903 24 C 6.292912 9.274042 10.072396 5.684874 7.129710 25 C 4.976892 7.950927 9.112601 4.546633 6.107071 26 C 5.236920 2.371300 3.619019 2.351409 2.971911 27 C 6.417851 3.623081 2.345834 2.644313 3.585696 28 C 7.574776 4.074994 1.341005 4.030285 4.588519 29 C 7.794432 3.615893 2.347044 4.940278 5.065953 30 C 6.857580 2.344731 3.605648 4.789936 4.649578 31 C 5.537874 1.354906 4.061305 3.675030 3.639861 32 H 8.034115 6.901156 6.642081 4.721645 3.120891 33 H 6.760439 3.395811 4.802918 4.210765 2.135760 34 H 4.205369 4.773923 5.746112 0.972757 3.140713 35 H 2.828372 2.243374 6.199590 3.356157 4.131413 36 H 2.455134 7.140615 10.644112 6.096379 6.853009 37 H 4.420619 8.617424 11.419643 6.632833 7.269973 38 H 6.775505 10.720853 12.782140 8.052007 8.784308 39 H 7.120269 9.737898 9.944855 5.875564 7.462916 40 H 4.914759 7.351021 8.118754 3.696898 5.610824 41 H 6.586726 4.512665 2.588674 2.254838 3.700621 42 H 8.827165 4.507285 2.583996 5.982532 6.027943 43 H 7.275894 2.555011 4.507107 5.755970 5.383193 44 H 4.111783 2.295065 6.112464 3.357627 2.080643 45 H 3.526815 3.830496 6.738973 2.718775 2.043214 46 H 4.207036 4.674913 5.559632 2.566788 5.119150 47 H 3.479346 4.404848 6.604570 3.910223 5.938443 48 H 4.615469 3.536411 4.889425 3.290644 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436803 6.405685 0.000000 9 N 9.177390 11.272384 7.630926 0.000000 10 C 1.319218 1.359549 5.720177 9.960002 0.000000 11 C 2.202878 1.318052 5.640450 11.334940 2.086254 12 C 2.428616 3.600622 3.343668 10.006049 3.468297 13 C 3.282242 4.354644 2.974705 10.029482 4.250829 14 C 4.603911 5.853075 2.480030 10.054715 5.700594 15 C 5.696969 6.841714 3.169472 10.357614 6.707054 16 C 4.717208 6.410199 1.300509 8.887024 5.976551 17 C 6.056539 8.053292 2.307886 7.753947 7.374220 18 C 5.254220 7.365538 1.381110 6.861773 6.557967 19 C 8.247638 10.397945 6.490365 1.157463 9.113748 20 C 5.635964 7.865945 2.466337 5.387514 6.860022 21 C 6.546158 8.797795 3.730683 4.830940 7.734418 22 C 7.268069 9.521940 4.876204 3.507834 8.350085 23 C 7.186967 9.399036 5.083942 2.596179 8.171395 24 C 6.365309 8.529303 4.251002 3.510837 7.343754 25 C 5.534530 7.720351 2.869711 4.834515 6.643713 26 C 3.992317 4.266895 4.441658 11.393017 4.587095 27 C 4.337163 4.297052 5.230353 11.618126 4.655455 28 C 5.409014 4.840127 6.579271 12.949995 5.483271 29 C 6.104367 5.325973 7.232528 14.005808 6.175509 30 C 5.864748 5.297525 6.688166 13.827645 6.123244 31 C 4.876349 4.788331 5.350245 12.582637 5.378711 32 H 2.098565 2.150842 6.344176 9.674516 1.080385 33 H 3.230979 2.148501 6.123943 12.272559 3.147721 34 H 3.130879 4.877369 2.023055 8.196984 4.237142 35 H 5.105587 6.117026 3.321579 10.946895 6.145491 36 H 6.932620 8.954749 3.349821 7.703175 8.239679 37 H 6.911686 9.119102 4.066202 5.637297 8.128180 38 H 8.099663 10.338022 5.836170 3.483492 9.153886 39 H 6.624366 8.674146 4.894677 3.489132 7.477754 40 H 5.118924 7.192545 2.519457 5.651796 6.197583 41 H 4.123092 4.345927 5.001581 10.847158 4.440242 42 H 7.042414 6.034602 8.308231 15.017940 6.986524 43 H 6.661950 5.989373 7.432217 14.714588 6.902758 44 H 3.259391 3.979994 4.039773 10.911103 4.128402 45 H 2.504561 4.191965 2.723079 9.139565 3.742409 46 H 5.560765 6.838811 2.974301 9.622614 6.552439 47 H 6.609014 7.846258 3.468907 10.533260 7.683286 48 H 6.028163 6.827840 4.174230 11.317491 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331488 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822705 3.914671 2.549686 1.534522 0.000000 16 C 5.430868 2.956597 2.519849 1.506411 2.483348 17 C 7.213144 4.763337 4.814481 3.913882 4.678567 18 C 6.663061 4.352668 4.273818 3.671172 4.347924 19 C 10.374980 8.932725 8.948880 8.928046 9.261683 20 C 7.379209 5.329538 5.293726 4.938770 5.480243 21 C 8.365605 6.359022 6.528085 6.144454 6.770248 22 C 9.247327 7.439736 7.599390 7.344420 7.884482 23 C 9.247040 7.634369 7.638508 7.541371 7.924508 24 C 8.364031 6.803373 6.618793 6.603728 6.863874 25 C 7.384345 5.606180 5.361120 5.240571 5.553015 26 C 3.205693 2.504699 1.524033 2.531523 3.010242 27 C 3.563757 3.561935 2.535709 3.626290 3.682863 28 C 4.199990 4.691982 3.806509 4.772757 4.695394 29 C 4.524827 5.047550 4.346576 5.123207 5.149160 30 C 4.242787 4.364585 3.842772 4.415541 4.690379 31 C 3.589836 3.090094 2.554055 3.111795 3.649893 32 H 3.129051 4.453272 5.177146 6.603829 7.549708 33 H 1.081621 2.862441 3.524223 4.819364 5.837310 34 H 4.268220 2.617538 1.931584 2.542249 3.114036 35 H 4.899234 2.769259 2.166084 1.093398 2.161027 36 H 8.139358 5.721738 5.872916 4.949941 5.678915 37 H 8.602118 6.501580 6.806665 6.302926 7.046979 38 H 10.085899 8.298510 8.558910 8.276394 8.866787 39 H 8.617397 7.270618 6.970653 7.085672 7.207309 40 H 6.830932 5.126483 4.649484 4.615093 4.773677 41 H 3.850604 3.808925 2.735909 3.877729 3.826517 42 H 5.347969 6.092028 5.429414 6.175792 6.119882 43 H 4.909747 5.041607 4.687472 5.084968 5.407191 44 H 2.750827 1.091679 2.187205 2.820511 4.242218 45 H 3.314891 1.091709 2.179466 2.760031 4.183189 46 H 5.977153 4.191802 2.764449 2.162653 1.091702 47 H 6.787793 4.714124 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809021 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265627 1.438717 2.791342 24 C 5.538580 4.937291 3.764351 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724373 1.399728 26 C 3.861528 6.237676 5.764881 10.338638 6.787224 27 C 4.890996 7.260247 6.598826 10.626953 7.436412 28 C 6.141500 8.544427 7.948744 11.976792 8.818221 29 C 6.575620 8.973493 8.566964 12.993185 9.585390 30 C 5.852708 8.172991 7.947437 12.766181 9.097026 31 C 4.503406 6.807097 6.584411 11.502297 7.754226 32 H 6.765166 7.987420 7.079923 8.921649 7.171871 33 H 5.695449 7.607686 7.195568 11.282133 8.062629 34 H 2.528598 4.285037 3.268252 7.144362 3.860610 35 H 2.120205 4.255057 4.326944 9.806606 5.702771 36 H 3.490095 1.079662 2.208108 6.599676 2.933985 37 H 4.817169 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877630 4.636229 2.672975 3.405275 40 H 3.772194 4.022554 2.682771 4.600787 2.148847 41 H 4.930734 7.192731 6.354896 9.899620 7.007731 42 H 7.641420 10.040519 9.645605 14.019801 10.659510 43 H 6.483967 8.708286 8.626727 13.635165 9.850058 44 H 3.354177 5.081562 4.947951 9.821558 6.066598 45 H 2.562942 3.917241 3.497398 8.054323 4.422360 46 H 2.755918 4.794812 4.180336 8.563345 5.076362 47 H 2.696831 4.495047 4.398517 9.429399 5.584032 48 H 3.437351 5.711748 5.402554 10.237573 6.526038 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043972 9.095296 9.064653 7.974330 6.757385 27 C 8.753692 9.675557 9.449534 8.246389 7.150923 28 C 10.135477 11.061961 10.819588 9.598892 8.523065 29 C 10.860856 11.886310 11.773394 10.611621 9.455949 30 C 10.304105 11.426245 11.474083 10.408319 9.168020 31 C 8.939532 10.082255 10.184383 9.166554 7.897604 32 H 7.961455 8.409784 8.122277 7.342143 6.832942 33 H 9.074348 10.042585 10.102535 9.204811 8.143696 34 H 5.179022 6.061208 5.892621 4.777433 3.602333 35 H 6.795755 8.068045 8.396390 7.547398 6.171039 36 H 2.926239 4.245354 5.259352 5.274097 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153975 8.794075 7.535890 6.541431 42 H 11.940595 12.956667 12.818185 11.637390 10.501584 43 H 11.006190 12.180322 12.314492 11.298468 10.026334 44 H 7.009808 8.170411 8.493567 7.737302 6.503308 45 H 5.354453 6.448457 6.740250 6.029031 4.845151 46 H 6.433736 7.419234 7.289226 6.132055 4.900416 47 H 6.785135 7.937625 8.078468 7.110172 5.798211 48 H 7.830440 8.931652 8.923172 7.811641 6.529247 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559461 5.489731 6.288527 7.070887 7.125307 33 H 3.023664 3.474700 3.842803 3.850803 3.438827 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739621 4.020371 4.968551 5.018168 4.061898 36 H 7.288568 8.333960 9.611414 10.006659 9.159553 37 H 8.325750 9.173681 10.536571 11.145126 10.464841 38 H 10.067708 10.692654 12.078851 12.871385 12.364741 39 H 8.215984 8.306812 9.612514 10.720244 10.656610 40 H 5.950233 6.228654 7.581867 8.567249 8.372351 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970370 4.894570 4.944683 4.015150 45 H 3.456323 4.470863 5.686728 6.108035 5.410788 46 H 3.350496 3.703010 4.814118 5.530150 5.300858 47 H 4.011208 4.738131 5.668117 6.001978 5.446020 48 H 2.670070 3.182465 3.949125 4.294570 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418158 0.000000 33 H 2.992461 4.162024 0.000000 34 H 4.436630 4.862867 4.853624 0.000000 35 H 2.791649 7.124064 4.752217 3.541860 0.000000 36 H 7.798284 8.806805 8.537972 5.323984 5.198301 37 H 9.082764 8.425509 9.243024 5.706017 6.799967 38 H 11.007769 9.174119 10.884077 7.083644 8.937504 39 H 9.486275 7.381247 9.486229 5.055275 8.092458 40 H 7.157347 6.448629 7.553527 2.814660 5.629188 41 H 3.371397 5.128041 4.042746 3.179067 4.515196 42 H 3.388392 7.834754 4.611938 6.934996 6.025921 43 H 2.133653 7.924425 3.976074 6.558097 4.528859 44 H 2.785120 5.162857 2.717452 3.615219 2.595565 45 H 4.093634 4.587895 3.808336 2.507207 3.089907 46 H 4.294050 7.284423 6.152539 2.665259 3.062199 47 H 4.448209 8.523815 6.767984 3.942102 2.518465 48 H 3.120799 7.771673 5.644161 3.757224 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879642 10.194100 7.491457 5.571783 42 H 11.069010 12.228268 13.945840 11.707555 9.593778 43 H 9.642468 11.080596 13.085183 11.601511 9.275502 44 H 5.970089 7.005068 8.972212 8.267451 6.075585 45 H 4.825267 5.458169 7.269063 6.604299 4.537407 46 H 5.807176 6.869191 8.447708 6.360282 4.012973 47 H 5.387664 6.975022 8.873110 7.526506 5.129259 48 H 6.709970 8.108908 9.924257 8.078644 5.685076 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941250 4.488304 0.000000 45 H 4.550864 7.162896 6.057591 1.779487 0.000000 46 H 3.532088 6.495018 6.137263 4.755938 4.368289 47 H 4.903766 6.924687 6.030563 4.929586 4.843700 48 H 3.521085 5.198988 4.637148 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723256 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2249436376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000035 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3265. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2036 1075. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 -0.000004394 -0.000002221 2 9 -0.000001204 -0.000001877 -0.000000533 3 9 0.000001943 0.000004368 0.000001531 4 8 0.000000731 0.000001242 0.000000525 5 7 -0.000002952 0.000001038 0.000001173 6 7 -0.000002840 0.000001982 0.000002158 7 7 -0.000004031 0.000002684 0.000002609 8 7 0.000000679 -0.000001441 -0.000001015 9 7 0.000001174 0.000001552 0.000000334 10 6 -0.000003913 0.000003710 0.000002798 11 6 -0.000003489 0.000002319 0.000002319 12 6 -0.000002023 -0.000000698 0.000000284 13 6 -0.000000165 0.000000020 -0.000000025 14 6 0.000001000 -0.000001700 -0.000000935 15 6 0.000002941 -0.000001147 -0.000001426 16 6 0.000000630 -0.000002078 -0.000001216 17 6 0.000000033 -0.000003704 -0.000001834 18 6 0.000000512 -0.000002373 -0.000001276 19 6 0.000001088 0.000001087 0.000000168 20 6 0.000000682 -0.000001423 -0.000000852 21 6 -0.000000080 -0.000002196 -0.000001114 22 6 0.000000228 -0.000001515 -0.000000793 23 6 0.000000903 0.000000146 -0.000000217 24 6 0.000001615 0.000000952 0.000000117 25 6 0.000001496 0.000000162 -0.000000329 26 6 0.000000153 0.000000591 0.000000210 27 6 0.000001185 0.000002241 0.000000632 28 6 0.000001039 0.000002876 0.000001100 29 6 0.000000664 0.000001807 0.000000685 30 6 -0.000000201 0.000000215 0.000000124 31 6 -0.000000517 -0.000000295 -0.000000063 32 1 -0.000004155 0.000004238 0.000003303 33 1 -0.000003557 0.000001340 0.000001723 34 1 0.000000666 0.000000845 0.000000237 35 1 0.000000332 -0.000002517 -0.000001359 36 1 -0.000000255 -0.000004891 -0.000002259 37 1 -0.000000922 -0.000003412 -0.000001415 38 1 -0.000000556 -0.000002055 -0.000000855 39 1 0.000002331 0.000002181 0.000000361 40 1 0.000002059 0.000000779 -0.000000271 41 1 0.000001503 0.000003089 0.000001019 42 1 0.000000675 0.000002301 0.000000965 43 1 -0.000000772 -0.000000618 -0.000000064 44 1 -0.000002721 -0.000001250 0.000000101 45 1 -0.000002175 -0.000000834 0.000000349 46 1 0.000003467 -0.000000208 -0.000001169 47 1 0.000003540 -0.000002323 -0.000002212 48 1 0.000003159 -0.000000815 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004891 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000110 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.59D-11 DEPred=-1.71D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.48237274D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 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D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.913817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964108 7.929958 6.648887 2 9 0 -2.037575 10.789928 2.893214 3 9 0 2.327138 9.578272 -0.075647 4 8 0 1.106924 8.410611 4.411577 5 7 0 1.141248 11.148683 5.065999 6 7 0 2.166182 10.869331 5.895523 7 7 0 2.746625 12.497978 4.439411 8 7 0 -0.478318 7.356337 6.487915 9 7 0 3.707264 4.247005 12.059628 10 6 0 3.101853 11.703114 5.483623 11 6 0 1.508011 12.114916 4.202006 12 6 0 -0.087023 10.386193 5.128824 13 6 0 -0.047949 9.169282 4.169089 14 6 0 -1.327986 8.296892 4.356261 15 6 0 -1.292860 7.067512 3.438575 16 6 0 -1.457406 7.851006 5.789337 17 6 0 -2.195842 7.247685 8.025656 18 6 0 -0.874412 7.014079 7.765974 19 6 0 2.936627 4.718668 11.336184 20 6 0 0.109132 6.433439 8.698340 21 6 0 -0.140603 6.390738 10.075612 22 6 0 0.781075 5.827104 10.943557 23 6 0 1.976454 5.303304 10.438309 24 6 0 2.241958 5.350198 9.066000 25 6 0 1.311250 5.912883 8.205217 26 6 0 0.046132 9.669475 2.732554 27 6 0 1.161513 9.374756 1.949899 28 6 0 1.245196 9.874588 0.659127 29 6 0 0.256636 10.669347 0.100949 30 6 0 -0.860710 10.970351 0.873264 31 6 0 -0.943759 10.468650 2.161014 32 1 0 4.072700 11.744274 5.955846 33 1 0 0.845895 12.498913 3.437772 34 1 0 1.017190 8.018954 5.297472 35 1 0 -2.197834 8.911685 4.109457 36 1 0 -2.752750 7.038259 8.926580 37 1 0 -1.053516 6.817914 10.477057 38 1 0 0.588008 5.797005 12.009900 39 1 0 3.171664 4.944626 8.683168 40 1 0 1.506360 5.947818 7.139665 41 1 0 1.959985 8.766593 2.354910 42 1 0 0.366799 11.039871 -0.911012 43 1 0 -1.666946 11.587368 0.494297 44 1 0 -0.928750 11.038045 4.887267 45 1 0 -0.183409 10.043602 6.160895 46 1 0 -0.398645 6.477196 3.647671 47 1 0 -2.175064 6.444796 3.602910 48 1 0 -1.273715 7.373807 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810714 0.000000 3 F 8.713987 5.415992 0.000000 4 O 4.670105 4.225453 4.794532 0.000000 5 N 5.451575 3.867120 5.505366 2.815402 0.000000 6 N 5.960482 5.166405 6.111269 3.060952 1.347827 7 N 7.639441 5.310059 5.393182 4.404085 2.188708 8 N 2.556189 5.209866 7.475823 2.817031 4.361964 9 N 9.345987 12.642633 13.326367 9.087908 10.155218 10 C 7.238123 5.827336 6.001718 3.996198 2.079850 11 C 6.595525 4.004961 5.040223 3.731845 1.347073 12 C 4.076923 2.994263 5.793740 2.417204 1.447062 13 C 4.023593 2.865827 4.881199 1.402895 2.477229 14 C 2.840364 2.976449 5.885887 2.438191 3.838432 15 C 3.720615 3.835153 5.635429 2.917123 5.022883 16 C 1.736435 4.166700 7.190568 2.964316 4.260388 17 C 1.717912 6.238148 9.566613 5.032119 5.925667 18 C 2.540383 6.273258 8.849634 4.138595 5.333639 19 C 8.191569 11.527646 12.418418 8.057818 9.158804 20 C 3.985552 7.568807 9.580834 4.825053 6.040919 21 C 4.699343 8.633552 10.922370 6.141457 7.026906 22 C 6.073926 9.868254 11.742420 7.031888 7.936915 23 C 6.757824 10.155980 11.355246 6.836150 7.982966 24 C 6.292909 9.274068 10.072416 5.684899 7.129797 25 C 4.976890 7.950947 9.112618 4.546658 6.107143 26 C 5.236901 2.371300 3.619019 2.351411 2.971919 27 C 6.417840 3.623081 2.345834 2.644318 3.585709 28 C 7.574764 4.074994 1.341006 4.030289 4.588534 29 C 7.794416 3.615894 2.347043 4.940282 5.065967 30 C 6.857558 2.344731 3.605647 4.789939 4.649588 31 C 5.537849 1.354906 4.061304 3.675031 3.639868 32 H 8.034051 6.901156 6.642098 4.721642 3.120892 33 H 6.760379 3.395817 4.802951 4.210777 2.135761 34 H 4.205351 4.773923 5.746115 0.972757 3.140729 35 H 2.828368 2.243374 6.199581 3.356155 4.131417 36 H 2.455134 7.140588 10.644107 6.096366 6.852948 37 H 4.420621 8.617421 11.419631 6.632815 7.269945 38 H 6.775506 10.720864 12.782136 8.052001 8.784321 39 H 7.120267 9.737931 9.944885 5.875602 7.463031 40 H 4.914755 7.351044 8.118781 3.696940 5.610918 41 H 6.586720 4.512665 2.588674 2.254843 3.700634 42 H 8.827149 4.507286 2.583996 5.982536 6.027957 43 H 7.275868 2.555011 4.507107 5.755973 5.383201 44 H 4.111714 2.295061 6.112468 3.357627 2.080643 45 H 3.526742 3.830493 6.738979 2.718774 2.043213 46 H 4.207066 4.674928 5.559646 2.566784 5.119152 47 H 3.479407 4.404855 6.604565 3.910219 5.938444 48 H 4.615505 3.536433 4.889413 3.290630 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436827 6.405708 0.000000 9 N 9.177491 11.272493 7.630926 0.000000 10 C 1.319218 1.359549 5.720201 9.960117 0.000000 11 C 2.202878 1.318052 5.640475 11.335033 2.086254 12 C 2.428617 3.600622 3.343691 10.006113 3.468298 13 C 3.282242 4.354645 2.974717 10.029509 4.250830 14 C 4.603909 5.853075 2.480027 10.054710 5.700593 15 C 5.696963 6.841716 3.169443 10.357560 6.707051 16 C 4.717198 6.410189 1.300509 8.887024 5.976541 17 C 6.056488 8.053242 2.307886 7.753946 7.374168 18 C 5.254214 7.365533 1.381110 6.861773 6.557962 19 C 8.247729 10.398040 6.490366 1.157463 9.113849 20 C 5.635990 7.865970 2.466336 5.387514 6.860048 21 C 6.546159 8.797796 3.730683 4.830941 7.734418 22 C 7.268096 9.521967 4.876204 3.507835 8.350113 23 C 7.187041 9.399110 5.083941 2.596179 8.171475 24 C 6.365414 8.529406 4.251001 3.510836 7.343867 25 C 5.534616 7.720432 2.869710 4.834514 6.643802 26 C 3.992323 4.266902 4.441666 11.393041 4.587101 27 C 4.337172 4.297065 5.230359 11.618146 4.655468 28 C 5.409026 4.840146 6.579275 12.950016 5.483287 29 C 6.104379 5.325992 7.232532 14.005831 6.175525 30 C 5.864756 5.297539 6.688171 13.827672 6.123255 31 C 4.876354 4.788340 5.350253 12.582664 5.378718 32 H 2.098565 2.150841 6.344198 9.674644 1.080385 33 H 3.230980 2.148500 6.123969 12.272645 3.147721 34 H 3.130894 4.877383 2.023057 8.197003 4.237158 35 H 5.105590 6.117029 3.321582 10.946902 6.145494 36 H 6.932554 8.954682 3.349821 7.703173 8.239611 37 H 6.911650 9.119066 4.066203 5.637299 8.128140 38 H 8.099675 10.338035 5.836170 3.483494 9.153897 39 H 6.624507 8.674287 4.894676 3.489130 7.477909 40 H 5.119038 7.192651 2.519454 5.651795 6.197702 41 H 4.123101 4.345939 5.001587 10.847175 4.440255 42 H 7.042426 6.034623 8.308235 15.017963 6.986541 43 H 6.661958 5.989385 7.432222 14.714617 6.902768 44 H 3.259394 3.979995 4.039794 10.911169 4.128403 45 H 2.504562 4.191964 2.723106 9.139635 3.742409 46 H 5.560757 6.838815 2.974260 9.622540 6.552436 47 H 6.609010 7.846259 3.468878 10.533193 7.683284 48 H 6.028155 6.827840 4.174204 11.317433 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822714 3.914669 2.549685 1.534522 0.000000 16 C 5.430861 2.956587 2.519846 1.506410 2.483348 17 C 7.213097 4.763296 4.814466 3.913882 4.678583 18 C 6.663058 4.352665 4.273818 3.671169 4.347911 19 C 10.375062 8.932783 8.948905 8.928042 9.261632 20 C 7.379232 5.329558 5.293734 4.938767 5.480214 21 C 8.365607 6.359029 6.528085 6.144451 6.770227 22 C 9.247352 7.439759 7.599398 7.344417 7.884451 23 C 9.247106 7.634418 7.638528 7.541367 7.924463 24 C 8.364121 6.803437 6.618822 6.603722 6.863819 25 C 7.384418 5.606234 5.361145 5.240565 5.552965 26 C 3.205708 2.504701 1.524034 2.531523 3.010245 27 C 3.563780 3.561939 2.535710 3.626289 3.682863 28 C 4.200016 4.691986 3.806510 4.772754 4.695396 29 C 4.524851 5.047554 4.346577 5.123206 5.149165 30 C 4.242805 4.364588 3.842772 4.415540 4.690387 31 C 3.589849 3.090096 2.554055 3.111795 3.649901 32 H 3.129051 4.453273 5.177145 6.603826 7.549701 33 H 1.081621 2.862442 3.524233 4.819373 5.837327 34 H 4.268238 2.617547 1.931586 2.542239 3.114012 35 H 4.899239 2.769262 2.166084 1.093398 2.161027 36 H 8.139295 5.721688 5.872897 4.949942 5.678937 37 H 8.602088 6.501564 6.806655 6.302925 7.046972 38 H 10.085912 8.298525 8.558914 8.276392 8.866761 39 H 8.617518 7.270698 6.970691 7.085666 7.207244 40 H 6.831028 5.126551 4.649519 4.615084 4.773616 41 H 3.850625 3.808930 2.735911 3.877728 3.826514 42 H 5.347994 6.092033 5.429415 6.175790 6.119887 43 H 4.909762 5.041609 4.687471 5.084967 5.407201 44 H 2.750825 1.091680 2.187204 2.820510 4.242218 45 H 3.314889 1.091710 2.179466 2.760028 4.183183 46 H 5.977166 4.191799 2.764451 2.162653 1.091702 47 H 6.787800 4.714122 3.502571 2.171484 1.092275 48 H 5.787802 4.240590 2.809016 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538578 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756811 2.486501 3.724373 1.399727 26 C 3.861526 6.237663 5.764880 10.338660 6.787231 27 C 4.890996 7.260240 6.598827 10.626972 7.436418 28 C 6.141498 8.544420 7.948743 11.976810 8.818225 29 C 6.575617 8.973483 8.566963 12.993207 9.585395 30 C 5.852704 8.172976 7.947435 12.766205 9.097032 31 C 4.503401 6.807081 6.584409 11.502322 7.754233 32 H 6.765156 7.987367 7.079917 8.921762 7.171898 33 H 5.695445 7.607643 7.195567 11.282210 8.062653 34 H 2.528590 4.285023 3.268247 7.144380 3.860613 35 H 2.120206 4.255058 4.326947 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933985 37 H 4.817170 2.738427 2.724065 4.589790 2.159492 38 H 6.862801 5.072326 4.650898 2.670713 3.405995 39 H 6.184625 5.877629 4.636228 2.672974 3.405275 40 H 3.772190 4.022553 2.682770 4.600787 2.148847 41 H 4.930736 7.192728 6.354898 9.899636 7.007736 42 H 7.641417 10.040509 9.645604 14.019822 10.659514 43 H 6.483962 8.708269 8.626724 13.635191 9.850064 44 H 3.354166 5.081519 4.947950 9.821618 6.066619 45 H 2.562929 3.917189 3.497395 8.054387 4.422384 46 H 2.755914 4.794822 4.180313 8.563275 5.076318 47 H 2.696836 4.495080 4.398509 9.429338 5.584003 48 H 3.437352 5.711764 5.402542 10.237520 6.526010 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789020 2.426280 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095303 9.064671 7.974355 6.757406 27 C 8.753690 9.675560 9.449548 8.246413 7.150943 28 C 10.135474 11.061964 10.819602 9.598914 8.523083 29 C 10.860856 11.886315 11.773411 10.611644 9.455967 30 C 10.304107 11.426253 11.474102 10.408342 9.168038 31 C 8.939535 10.082265 10.184403 9.166579 7.897624 32 H 7.961453 8.409813 8.122365 7.342267 6.833037 33 H 9.074353 10.042611 10.102597 9.204893 8.143762 34 H 5.179015 6.061207 5.892635 4.777459 3.602358 35 H 6.795762 8.068052 8.396396 7.547401 6.171040 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154395 3.406131 3.874548 39 H 3.873145 3.406323 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346640 9.153976 8.794088 7.535913 6.541453 42 H 11.940594 12.956672 12.818201 11.637412 10.501600 43 H 11.006193 12.180332 12.314512 11.298491 10.026351 44 H 7.009819 8.170438 8.493617 7.737363 6.503358 45 H 5.354461 6.448484 6.740305 6.029102 4.845213 46 H 6.433699 7.419186 7.289162 6.131981 4.900348 47 H 6.785118 7.937595 8.078415 7.110104 5.798150 48 H 7.830419 8.931621 8.923125 7.811584 6.529196 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559465 5.489740 6.288540 7.070900 7.125316 33 H 3.023686 3.474729 3.842836 3.850834 3.438853 34 H 3.200934 3.614592 5.000961 5.882760 5.640113 35 H 2.739616 4.020365 4.968542 5.018160 4.061891 36 H 7.288552 8.333951 9.611405 10.006645 9.159534 37 H 8.325741 9.173670 10.536560 11.145118 10.464835 38 H 10.067711 10.692653 12.078850 12.871388 12.364747 39 H 8.216018 8.306845 9.612546 10.720275 10.656642 40 H 5.950262 6.228683 7.581893 8.567273 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970373 4.894572 4.944685 4.015151 45 H 3.456325 4.470868 5.686732 6.108039 5.410790 46 H 3.350508 3.703022 4.814133 5.530168 5.300875 47 H 4.011208 4.738128 5.668114 6.001977 5.446021 48 H 2.670070 3.182455 3.949119 4.294574 3.925161 31 32 33 34 35 31 C 0.000000 32 H 6.418164 0.000000 33 H 2.992481 4.162024 0.000000 34 H 4.436631 4.862880 4.853643 0.000000 35 H 2.791644 7.124066 4.752226 3.541854 0.000000 36 H 7.798263 8.806736 8.537915 5.323968 5.198301 37 H 9.082758 8.425465 9.243000 5.705999 6.799976 38 H 11.007776 9.174129 10.884091 7.083639 8.937514 39 H 9.486308 7.381420 9.486339 5.055313 8.092460 40 H 7.157371 6.448755 7.553613 2.814706 5.629185 41 H 3.371398 5.128049 4.042771 3.179071 4.515191 42 H 3.388392 7.834770 4.611969 6.934999 6.025913 43 H 2.133653 7.924435 3.976095 6.558098 4.528852 44 H 2.785120 5.162859 2.717450 3.615226 2.595568 45 H 4.093635 4.587896 3.808335 2.507217 3.089910 46 H 4.294065 7.284415 6.152561 2.665230 3.062199 47 H 4.448211 8.523810 6.767998 3.942081 2.518462 48 H 3.120811 7.771663 5.644183 3.757195 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310828 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745750 4.295139 4.958357 2.482345 0.000000 41 H 8.269453 8.879629 10.194096 7.491491 5.571817 42 H 11.068997 12.228259 13.945843 11.707585 9.593800 43 H 9.642445 11.080591 13.085191 11.601542 9.275522 44 H 5.970034 7.005057 8.972232 8.267527 6.075645 45 H 4.825206 5.458150 7.269080 6.604387 4.537483 46 H 5.807192 6.869167 8.447663 6.360197 4.012892 47 H 5.387707 6.975026 8.873088 7.526422 5.129182 48 H 6.709992 8.108901 9.924231 8.078575 5.685014 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941253 4.488304 0.000000 45 H 4.550869 7.162900 6.057592 1.779488 0.000000 46 H 3.532096 6.495036 6.137280 4.755938 4.368280 47 H 4.903762 6.924686 6.030565 4.929585 4.843695 48 H 3.521068 5.198991 4.637164 4.447565 4.747050 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240732709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000058 0.000023 -0.000022 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3303 1962. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 -0.000004110 -0.000001983 2 9 -0.000001211 -0.000001956 -0.000000653 3 9 0.000001986 0.000004344 0.000001567 4 8 0.000000791 0.000001553 0.000000068 5 7 -0.000002767 0.000001036 0.000001640 6 7 -0.000003455 0.000002144 0.000001721 7 7 -0.000004439 0.000004261 0.000003408 8 7 0.000000952 -0.000001233 -0.000000747 9 7 0.000001408 0.000001589 0.000000661 10 6 -0.000003575 0.000002534 0.000002350 11 6 -0.000003143 0.000001232 0.000001210 12 6 -0.000002205 0.000000147 0.000000830 13 6 0.000000473 -0.000000212 -0.000000041 14 6 0.000000321 -0.000001542 -0.000001183 15 6 0.000002877 -0.000001290 -0.000001634 16 6 0.000000700 -0.000002433 -0.000001457 17 6 -0.000000001 -0.000004229 -0.000002170 18 6 0.000000412 -0.000002085 -0.000001103 19 6 0.000000878 0.000001097 -0.000000316 20 6 0.000000510 -0.000001433 -0.000000956 21 6 -0.000000251 -0.000002201 -0.000000751 22 6 -0.000000096 -0.000001433 -0.000000525 23 6 0.000001024 0.000000114 -0.000000132 24 6 0.000001918 0.000000826 -0.000000034 25 6 0.000001602 0.000000153 -0.000000475 26 6 0.000000346 0.000000787 0.000000481 27 6 0.000000774 0.000002378 0.000000951 28 6 0.000001470 0.000002723 0.000000866 29 6 0.000000246 0.000001807 0.000000914 30 6 -0.000000323 0.000000260 0.000000146 31 6 -0.000000192 -0.000000288 0.000000047 32 1 -0.000004117 0.000004288 0.000003356 33 1 -0.000003627 0.000001200 0.000001763 34 1 0.000000749 0.000000831 0.000000304 35 1 0.000000353 -0.000002590 -0.000001235 36 1 -0.000000231 -0.000004918 -0.000002381 37 1 -0.000000811 -0.000003491 -0.000001435 38 1 -0.000000588 -0.000002032 -0.000000863 39 1 0.000002377 0.000002255 0.000000317 40 1 0.000002119 0.000000798 -0.000000224 41 1 0.000001567 0.000002950 0.000001068 42 1 0.000000731 0.000002361 0.000000846 43 1 -0.000000716 -0.000000577 -0.000000068 44 1 -0.000002504 -0.000001389 0.000000290 45 1 -0.000002306 -0.000000916 0.000000137 46 1 0.000003507 -0.000000271 -0.000001122 47 1 0.000003592 -0.000002262 -0.000002192 48 1 0.000003075 -0.000000775 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000931 RMS 0.000000139 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -1.64D-11 DEPred=-5.91D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.94486984D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584595D-03 Quartic linear search produced a step of -0.41262. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 0.00000 -0.00000 2.58291 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 0.00000 -0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 0.00000 0.00000 -0.00000 0.00000 1.92846 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 -0.00000 0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 0.00000 -0.00000 1.98739 A40 2.13176 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 -0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 -0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 -0.00000 0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 -0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 -0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 -0.00000 0.00000 2.08171 A65 2.09719 -0.00000 -0.00000 0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 -0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 -0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 -0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 -0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 -0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D2 3.12138 -0.00000 -0.00000 0.00000 -0.00000 3.12138 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 -0.00000 0.00000 -0.00000 -3.10957 D5 1.16887 0.00000 -0.00001 0.00000 -0.00001 1.16887 D6 -0.95554 -0.00000 -0.00001 0.00000 -0.00001 -0.95555 D7 -3.05164 -0.00000 -0.00001 0.00000 -0.00001 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01012 -0.00000 -0.00000 -0.00000 -0.00001 -0.01013 D11 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D12 -3.07272 -0.00000 -0.00000 -0.00000 -0.00001 -3.07273 D13 0.07424 0.00000 -0.00000 0.00000 -0.00000 0.07424 D14 -1.58702 0.00000 -0.00000 -0.00000 -0.00000 -1.58703 D15 2.55855 0.00000 -0.00000 -0.00000 -0.00000 2.55855 D16 0.50386 -0.00000 -0.00000 -0.00000 -0.00000 0.50386 D17 1.46810 -0.00000 -0.00000 -0.00000 -0.00000 1.46809 D18 -0.66951 0.00000 -0.00000 -0.00000 -0.00000 -0.66951 D19 -2.72420 -0.00000 -0.00000 -0.00000 -0.00001 -2.72420 D20 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00372 D21 3.13123 -0.00000 -0.00000 -0.00000 -0.00000 3.13123 D22 -0.00207 -0.00000 -0.00000 -0.00000 -0.00001 -0.00208 D23 -3.13691 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D24 0.00719 0.00000 0.00000 0.00000 0.00001 0.00720 D25 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00576 D27 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0.00000 0.00000 3.13856 D100 0.00384 -0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10694 -0.00000 0.00000 -0.00000 -0.00000 -3.10694 D102 0.02440 -0.00000 0.00000 -0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 -0.00000 0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 -0.00000 0.00000 -0.00000 3.13827 D117 -0.00024 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.599642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929929 6.648878 2 9 0 -2.037573 10.789936 2.893222 3 9 0 2.327135 9.578275 -0.075645 4 8 0 1.106918 8.410601 4.411572 5 7 0 1.141259 11.148670 5.065998 6 7 0 2.166193 10.869312 5.895519 7 7 0 2.746640 12.497958 4.439408 8 7 0 -0.478321 7.356339 6.487915 9 7 0 3.707278 4.247051 12.059639 10 6 0 3.101868 11.703090 5.483616 11 6 0 1.508026 12.114898 4.202001 12 6 0 -0.087016 10.386187 5.128828 13 6 0 -0.047952 9.169278 4.169090 14 6 0 -1.327993 8.296894 4.356260 15 6 0 -1.292878 7.067519 3.438567 16 6 0 -1.457412 7.850999 5.789335 17 6 0 -2.195853 7.247654 8.025645 18 6 0 -0.874419 7.014068 7.765970 19 6 0 2.936637 4.718702 11.336190 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140612 6.390728 10.075610 22 6 0 0.781070 5.827105 10.943557 23 6 0 1.976459 5.303324 10.438313 24 6 0 2.241969 5.350227 9.066005 25 6 0 1.311257 5.912901 8.205219 26 6 0 0.046131 9.669476 2.732557 27 6 0 1.161509 9.374756 1.949900 28 6 0 1.245194 9.874593 0.659131 29 6 0 0.256637 10.669358 0.100957 30 6 0 -0.860707 10.970363 0.873272 31 6 0 -0.943757 10.468658 2.161021 32 1 0 4.072715 11.744247 5.955839 33 1 0 0.845909 12.498896 3.437769 34 1 0 1.017188 8.018947 5.297468 35 1 0 -2.197839 8.911693 4.109464 36 1 0 -2.752763 7.038216 8.926565 37 1 0 -1.053534 6.817889 10.477052 38 1 0 0.587999 5.796999 12.009899 39 1 0 3.171683 4.944670 8.683176 40 1 0 1.506372 5.947842 7.139669 41 1 0 1.959980 8.766588 2.354909 42 1 0 0.366801 11.039885 -0.911003 43 1 0 -1.666941 11.587386 0.494309 44 1 0 -0.928740 11.038044 4.887276 45 1 0 -0.183400 10.043594 6.160899 46 1 0 -0.398665 6.477198 3.647655 47 1 0 -2.175084 6.444806 3.602902 48 1 0 -1.273737 7.373821 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810725 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451599 3.867120 5.505355 2.815399 0.000000 6 N 5.960506 5.166404 6.111258 3.060951 1.347826 7 N 7.639464 5.310058 5.393165 4.404083 2.188708 8 N 2.556190 5.209863 7.475822 2.817030 4.361956 9 N 9.345987 12.642621 13.326360 9.087902 10.155186 10 C 7.238147 5.827336 6.001703 3.996197 2.079849 11 C 6.595547 4.004959 5.040204 3.731839 1.347073 12 C 4.076944 2.994264 5.793737 2.417205 1.447061 13 C 4.023601 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976448 5.885889 2.438193 3.838432 15 C 3.720604 3.835148 5.635431 2.917126 5.022882 16 C 1.736436 4.166701 7.190568 2.964317 4.260392 17 C 1.717912 6.238155 9.566615 5.032124 5.925686 18 C 2.540383 6.273258 8.849634 4.138597 5.333642 19 C 8.191569 11.527634 12.418411 8.057812 9.158776 20 C 3.985553 7.568803 9.580832 4.825053 6.040911 21 C 4.699343 8.633550 10.922372 6.141461 7.026906 22 C 6.073927 9.868249 11.742419 7.031889 7.936907 23 C 6.757825 10.155971 11.355241 6.836145 7.982944 24 C 6.292911 9.274059 10.072409 5.684891 7.129766 25 C 4.976891 7.950940 9.112612 4.546650 6.107118 26 C 5.236907 2.371300 3.619019 2.351410 2.971913 27 C 6.417844 3.623081 2.345834 2.644315 3.585700 28 C 7.574768 4.074994 1.341005 4.030286 4.588524 29 C 7.794421 3.615893 2.347043 4.940280 5.065958 30 C 6.857565 2.344731 3.605647 4.789937 4.649582 31 C 5.537857 1.354906 4.061305 3.675030 3.639863 32 H 8.034075 6.901155 6.642084 4.721642 3.120891 33 H 6.760399 3.395813 4.802929 4.210769 2.135760 34 H 4.205359 4.773924 5.746113 0.972757 3.140722 35 H 2.828369 2.243373 6.199585 3.356156 4.131416 36 H 2.455134 7.140597 10.644109 6.096371 6.852971 37 H 4.420621 8.617422 11.419635 6.632823 7.269958 38 H 6.775506 10.720860 12.782137 8.052004 8.784317 39 H 7.120268 9.737918 9.944873 5.875588 7.462989 40 H 4.914757 7.351035 8.118771 3.696925 5.610884 41 H 6.586722 4.512665 2.588674 2.254840 3.700624 42 H 8.827154 4.507285 2.583996 5.982534 6.027948 43 H 7.275876 2.555011 4.507107 5.755971 5.383196 44 H 4.111737 2.295064 6.112466 3.357627 2.080643 45 H 3.526769 3.830495 6.738975 2.718774 2.043214 46 H 4.207057 4.674922 5.559642 2.566787 5.119151 47 H 3.479387 4.404850 6.604568 3.910222 5.938443 48 H 4.615493 3.536423 4.889418 3.290635 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405701 0.000000 9 N 9.177454 11.272454 7.630925 0.000000 10 C 1.319218 1.359549 5.720194 9.960076 0.000000 11 C 2.202878 1.318052 5.640467 11.334999 2.086254 12 C 2.428616 3.600622 3.343684 10.006088 3.468297 13 C 3.282241 4.354644 2.974713 10.029498 4.250828 14 C 4.603910 5.853075 2.480028 10.054712 5.700594 15 C 5.696965 6.841714 3.169454 10.357581 6.707051 16 C 4.717203 6.410194 1.300509 8.887024 5.976546 17 C 6.056508 8.053262 2.307886 7.753946 7.374189 18 C 5.254219 7.365536 1.381110 6.861773 6.557966 19 C 8.247696 10.398006 6.490365 1.157463 9.113814 20 C 5.635983 7.865963 2.466336 5.387514 6.860042 21 C 6.546162 8.797799 3.730684 4.830940 7.734421 22 C 7.268089 9.521960 4.876204 3.507834 8.350105 23 C 7.187016 9.399085 5.083941 2.596179 8.171448 24 C 6.365378 8.529371 4.251001 3.510836 7.343828 25 C 5.534587 7.720404 2.869710 4.834514 6.643772 26 C 3.992318 4.266896 4.441663 11.393031 4.587095 27 C 4.337164 4.297054 5.230357 11.618137 4.655457 28 C 5.409017 4.840132 6.579274 12.950007 5.483274 29 C 6.104370 5.325979 7.232531 14.005822 6.175513 30 C 5.864750 5.297529 6.688169 13.827662 6.123247 31 C 4.876350 4.788333 5.350250 12.582653 5.378712 32 H 2.098565 2.150842 6.344192 9.674599 1.080385 33 H 3.230979 2.148501 6.123959 12.272613 3.147721 34 H 3.130888 4.877378 2.023058 8.196996 4.237151 35 H 5.105590 6.117028 3.321581 10.946899 6.145493 36 H 6.932580 8.954708 3.349821 7.703174 8.239639 37 H 6.911666 9.119082 4.066203 5.637297 8.128158 38 H 8.099673 10.338033 5.836170 3.483492 9.153896 39 H 6.624457 8.674237 4.894676 3.489131 7.477854 40 H 5.118998 7.192614 2.519455 5.651795 6.197660 41 H 4.123093 4.345928 5.001585 10.847168 4.440244 42 H 7.042418 6.034609 8.308233 15.017954 6.986529 43 H 6.661953 5.989377 7.432220 14.714605 6.902761 44 H 3.259392 3.979994 4.039786 10.911143 4.128403 45 H 2.504561 4.191965 2.723097 9.139607 3.742409 46 H 5.560760 6.838813 2.974275 9.622568 6.552437 47 H 6.609011 7.846257 3.468889 10.533219 7.683284 48 H 6.028156 6.827837 4.174214 11.317455 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550319 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822708 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956591 2.519847 1.506411 2.483348 17 C 7.213115 4.763311 4.814471 3.913882 4.678578 18 C 6.663060 4.352666 4.273818 3.671170 4.347916 19 C 10.375032 8.932760 8.948895 8.928043 9.261651 20 C 7.379225 5.329551 5.293731 4.938768 5.480226 21 C 8.365608 6.359026 6.528085 6.144453 6.770236 22 C 9.247345 7.439750 7.599395 7.344419 7.884463 23 C 9.247083 7.634399 7.638520 7.541368 7.924480 24 C 8.364089 6.803413 6.618812 6.603724 6.863839 25 C 7.384392 5.606214 5.361136 5.240568 5.552984 26 C 3.205697 2.504700 1.524033 2.531524 3.010245 27 C 3.563764 3.561936 2.535709 3.626290 3.682864 28 C 4.199998 4.691984 3.806509 4.772756 4.695396 29 C 4.524835 5.047552 4.346576 5.123207 5.149163 30 C 4.242793 4.364587 3.842772 4.415541 4.690384 31 C 3.589839 3.090095 2.554055 3.111795 3.649898 32 H 3.129051 4.453272 5.177144 6.603828 7.549703 33 H 1.081621 2.862441 3.524226 4.819367 5.837316 34 H 4.268230 2.617544 1.931586 2.542244 3.114022 35 H 4.899236 2.769262 2.166084 1.093398 2.161026 36 H 8.139319 5.721706 5.872903 4.949942 5.678930 37 H 8.602102 6.501570 6.806659 6.302926 7.046976 38 H 10.085909 8.298519 8.558912 8.276393 8.866772 39 H 8.617474 7.270668 6.970677 7.085668 7.207268 40 H 6.830993 5.126526 4.649506 4.615087 4.773638 41 H 3.850610 3.808927 2.735910 3.877729 3.826516 42 H 5.347977 6.092030 5.429414 6.175791 6.119885 43 H 4.909752 5.041608 4.687471 5.084967 5.407197 44 H 2.750826 1.091679 2.187205 2.820511 4.242219 45 H 3.314891 1.091709 2.179466 2.760031 4.183186 46 H 5.977159 4.191801 2.764451 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171484 1.092275 48 H 5.787793 4.240590 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265626 1.438717 2.791342 24 C 5.538579 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724372 1.399728 26 C 3.861527 6.237668 5.764881 10.338651 6.787228 27 C 4.890996 7.260242 6.598827 10.626964 7.436416 28 C 6.141499 8.544422 7.948744 11.976802 8.818224 29 C 6.575618 8.973486 8.566963 12.993197 9.585393 30 C 5.852705 8.172981 7.947436 12.766195 9.097029 31 C 4.503403 6.807086 6.584409 11.502312 7.754231 32 H 6.765161 7.987389 7.079922 8.921723 7.171891 33 H 5.695445 7.607659 7.195567 11.282181 8.062644 34 H 2.528594 4.285029 3.268250 7.144373 3.860613 35 H 2.120205 4.255057 4.326946 9.806610 5.702774 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817170 2.738428 2.724066 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672974 3.405275 40 H 3.772191 4.022553 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354897 9.899629 7.007734 42 H 7.641418 10.040513 9.645605 14.019813 10.659512 43 H 6.483964 8.708275 8.626725 13.635180 9.850062 44 H 3.354170 5.081534 4.947949 9.821594 6.066611 45 H 2.562935 3.917209 3.497397 8.054362 4.422376 46 H 2.755915 4.794819 4.180322 8.563301 5.076335 47 H 2.696835 4.495069 4.398514 9.429362 5.584015 48 H 3.437351 5.711758 5.402547 10.237540 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064664 7.974346 6.757399 27 C 8.753690 9.675558 9.449542 8.246404 7.150936 28 C 10.135475 11.061962 10.819596 9.598906 8.523076 29 C 10.860855 11.886313 11.773404 10.611635 9.455960 30 C 10.304106 11.426250 11.474095 10.408334 9.168032 31 C 8.939534 10.082261 10.184395 9.166569 7.897616 32 H 7.961457 8.409806 8.122336 7.342225 6.833005 33 H 9.074352 10.042602 10.102575 9.204863 8.143738 34 H 5.179019 6.061208 5.892630 4.777450 3.602350 35 H 6.795759 8.068050 8.396394 7.547400 6.171039 36 H 2.926239 4.245353 5.259351 5.274097 4.278193 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153975 8.794082 7.535904 6.541445 42 H 11.940594 12.956670 12.818194 11.637404 10.501594 43 H 11.006192 12.180328 12.314504 11.298483 10.026344 44 H 7.009814 8.170427 8.493598 7.737340 6.503339 45 H 5.354458 6.448473 6.740283 6.029076 4.845190 46 H 6.433714 7.419204 7.289186 6.132009 4.900373 47 H 6.785126 7.937608 8.078436 7.110130 5.798174 48 H 7.830427 8.931633 8.923142 7.811605 6.529215 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559460 5.489731 6.288529 7.070890 7.125309 33 H 3.023671 3.474709 3.842814 3.850814 3.438836 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018163 4.061894 36 H 7.288558 8.333954 9.611408 10.006650 9.159540 37 H 8.325744 9.173674 10.536564 11.145121 10.464837 38 H 10.067709 10.692653 12.078850 12.871386 12.364744 39 H 8.216005 8.306832 9.612534 10.720263 10.656629 40 H 5.950252 6.228673 7.581884 8.567264 8.372366 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894571 4.944685 4.015151 45 H 3.456324 4.470865 5.686730 6.108037 5.410789 46 H 3.350505 3.703020 4.814129 5.530162 5.300869 47 H 4.011208 4.738130 5.668116 6.001977 5.446020 48 H 2.670070 3.182460 3.949122 4.294572 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418159 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862875 4.853634 0.000000 35 H 2.791646 7.124065 4.752221 3.541857 0.000000 36 H 7.798270 8.806764 8.537936 5.323975 5.198300 37 H 9.082760 8.425485 9.243010 5.706007 6.799973 38 H 11.007773 9.174129 10.884087 7.083642 8.937510 39 H 9.486295 7.381360 9.486298 5.055298 8.092459 40 H 7.157362 6.448711 7.553580 2.814689 5.629186 41 H 3.371398 5.128041 4.042754 3.179068 4.515194 42 H 3.388392 7.834758 4.611949 6.934997 6.025916 43 H 2.133653 7.924428 3.976081 6.558098 4.528855 44 H 2.785120 5.162858 2.717452 3.615224 2.595568 45 H 4.093635 4.587895 3.808336 2.507214 3.089911 46 H 4.294060 7.284418 6.152549 2.665242 3.062199 47 H 4.448209 8.523812 6.767989 3.942090 2.518462 48 H 3.120806 7.771665 5.644168 3.757206 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288182 4.957761 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879634 10.194097 7.491478 5.571805 42 H 11.069001 12.228262 13.945841 11.707574 9.593792 43 H 9.642453 11.080593 13.085188 11.601530 9.275515 44 H 5.970053 7.005060 8.972223 8.267498 6.075623 45 H 4.825228 5.458158 7.269073 6.604354 4.537455 46 H 5.807187 6.869177 8.447680 6.360228 4.012922 47 H 5.387693 6.975027 8.873098 7.526454 5.129211 48 H 6.709985 8.108905 9.924241 8.078600 5.685037 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941252 4.488305 0.000000 45 H 4.550865 7.162898 6.057593 1.779488 0.000000 46 H 3.532095 6.495029 6.137274 4.755939 4.368285 47 H 4.903765 6.924686 6.030563 4.929586 4.843699 48 H 3.521075 5.198989 4.637157 4.447563 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2245929019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000022 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3479 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2216 1144. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000004339 -0.000002145 2 9 -0.000001214 -0.000001888 -0.000000571 3 9 0.000001949 0.000004367 0.000001553 4 8 0.000000682 0.000001313 0.000000409 5 7 -0.000002802 0.000000989 0.000001359 6 7 -0.000003097 0.000002054 0.000001911 7 7 -0.000004174 0.000003249 0.000002795 8 7 0.000000746 -0.000001414 -0.000000884 9 7 0.000001265 0.000001535 0.000000424 10 6 -0.000003747 0.000003273 0.000002770 11 6 -0.000003555 0.000001970 0.000002002 12 6 -0.000002064 -0.000000331 0.000000455 13 6 0.000000037 -0.000000116 0.000000005 14 6 0.000000841 -0.000001603 -0.000001056 15 6 0.000002885 -0.000001217 -0.000001516 16 6 0.000000717 -0.000002143 -0.000001281 17 6 0.000000119 -0.000003854 -0.000001914 18 6 0.000000475 -0.000002304 -0.000001217 19 6 0.000001291 0.000000935 0.000000305 20 6 0.000000610 -0.000001428 -0.000000902 21 6 -0.000000156 -0.000002149 -0.000001114 22 6 -0.000000156 -0.000001348 -0.000000628 23 6 0.000000884 0.000000175 -0.000000251 24 6 0.000001705 0.000000939 -0.000000252 25 6 0.000001419 0.000000196 -0.000000393 26 6 0.000000223 0.000000633 0.000000229 27 6 0.000000998 0.000002286 0.000000805 28 6 0.000001227 0.000002808 0.000000987 29 6 0.000000534 0.000001816 0.000000738 30 6 -0.000000276 0.000000229 0.000000175 31 6 -0.000000370 -0.000000352 -0.000000035 32 1 -0.000004107 0.000004266 0.000003334 33 1 -0.000003534 0.000001306 0.000001769 34 1 0.000000695 0.000000870 0.000000216 35 1 0.000000354 -0.000002510 -0.000001306 36 1 -0.000000238 -0.000004888 -0.000002317 37 1 -0.000000846 -0.000003432 -0.000001417 38 1 -0.000000537 -0.000002051 -0.000000785 39 1 0.000002409 0.000002147 0.000000354 40 1 0.000002086 0.000000759 -0.000000218 41 1 0.000001518 0.000003059 0.000001033 42 1 0.000000700 0.000002325 0.000000911 43 1 -0.000000769 -0.000000603 -0.000000067 44 1 -0.000002631 -0.000001319 0.000000192 45 1 -0.000002216 -0.000000860 0.000000227 46 1 0.000003494 -0.000000224 -0.000001156 47 1 0.000003556 -0.000002313 -0.000002198 48 1 0.000003130 -0.000000813 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004888 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000084 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.82D-12 DEPred=-3.60D-11 R= 5.05D-02 Trust test= 5.05D-02 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.23036498D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58291 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 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 0.000178 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.839926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964100 7.929980 6.648894 2 9 0 -2.037578 10.789917 2.893208 3 9 0 2.327149 9.578278 -0.075640 4 8 0 1.106928 8.410616 4.411581 5 7 0 1.141240 11.148692 5.065996 6 7 0 2.166180 10.869342 5.895513 7 7 0 2.746604 12.498002 4.439410 8 7 0 -0.478317 7.356331 6.487915 9 7 0 3.707256 4.246974 12.059621 10 6 0 3.101843 11.703134 5.483614 11 6 0 1.507992 12.114932 4.202006 12 6 0 -0.087026 10.386196 5.128824 13 6 0 -0.047947 9.169284 4.169091 14 6 0 -1.327981 8.296889 4.356261 15 6 0 -1.292848 7.067506 3.438579 16 6 0 -1.457403 7.851007 5.789338 17 6 0 -2.195835 7.247705 8.025663 18 6 0 -0.874410 7.014084 7.765977 19 6 0 2.936620 4.718644 11.336179 20 6 0 0.109132 6.433437 8.698341 21 6 0 -0.140593 6.390752 10.075615 22 6 0 0.781083 5.827111 10.943559 23 6 0 1.976450 5.303288 10.438306 24 6 0 2.241944 5.350166 9.065994 25 6 0 1.311239 5.912859 8.205213 26 6 0 0.046136 9.669475 2.732555 27 6 0 1.161520 9.374761 1.949904 28 6 0 1.245203 9.874590 0.659131 29 6 0 0.256640 10.669342 0.100949 30 6 0 -0.860709 10.970342 0.873259 31 6 0 -0.943758 10.468643 2.161011 32 1 0 4.072691 11.744299 5.955834 33 1 0 0.845870 12.498928 3.437777 34 1 0 1.017194 8.018958 5.297475 35 1 0 -2.197832 8.911677 4.109453 36 1 0 -2.752742 7.038290 8.926591 37 1 0 -1.053497 6.817946 10.477064 38 1 0 0.588023 5.797024 12.009903 39 1 0 3.171641 4.944576 8.683159 40 1 0 1.506341 5.947782 7.139660 41 1 0 1.959995 8.766603 2.354918 42 1 0 0.366804 11.039863 -0.911013 43 1 0 -1.666948 11.587354 0.494290 44 1 0 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6.238142 9.566612 5.032117 5.925656 18 C 2.540382 6.273257 8.849634 4.138596 5.333641 19 C 8.191569 11.527652 12.418418 8.057821 9.158826 20 C 3.985552 7.568808 9.580833 4.825054 6.040928 21 C 4.699343 8.633550 10.922365 6.141453 7.026904 22 C 6.073927 9.868254 11.742415 7.031885 7.936919 23 C 6.757824 10.155985 11.355245 6.836152 7.982985 24 C 6.292909 9.274077 10.072421 5.684908 7.129827 25 C 4.976889 7.950955 9.112623 4.546667 6.107171 26 C 5.236895 2.371300 3.619019 2.351411 2.971916 27 C 6.417837 3.623081 2.345834 2.644316 3.585705 28 C 7.574761 4.074994 1.341006 4.030288 4.588530 29 C 7.794412 3.615894 2.347043 4.940281 5.065964 30 C 6.857551 2.344731 3.605647 4.789938 4.649586 31 C 5.537841 1.354906 4.061304 3.675031 3.639865 32 H 8.034039 6.901153 6.642081 4.721642 3.120891 33 H 6.760357 3.395813 4.802966 4.210788 2.135761 34 H 4.205348 4.773924 5.746114 0.972757 3.140734 35 H 2.828367 2.243372 6.199581 3.356155 4.131417 36 H 2.455135 7.140580 10.644106 6.096363 6.852933 37 H 4.420622 8.617415 11.419622 6.632806 7.269930 38 H 6.775507 10.720863 12.782128 8.051995 8.784318 39 H 7.120266 9.737942 9.944894 5.875615 7.463072 40 H 4.914753 7.351054 8.118792 3.696958 5.610958 41 H 6.586719 4.512665 2.588674 2.254841 3.700629 42 H 8.827145 4.507285 2.583996 5.982535 6.027954 43 H 7.275860 2.555011 4.507107 5.755972 5.383200 44 H 4.111692 2.295064 6.112468 3.357627 2.080643 45 H 3.526724 3.830496 6.738977 2.718774 2.043214 46 H 4.207077 4.674928 5.559651 2.566783 5.119152 47 H 3.479426 4.404853 6.604567 3.910219 5.938444 48 H 4.615515 3.536434 4.889414 3.290626 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436840 6.405722 0.000000 9 N 9.177521 11.272530 7.630925 0.000000 10 C 1.319218 1.359549 5.720215 9.960156 0.000000 11 C 2.202878 1.318052 5.640486 11.335062 2.086254 12 C 2.428617 3.600622 3.343698 10.006126 3.468298 13 C 3.282238 4.354647 2.974720 10.029513 4.250829 14 C 4.603908 5.853077 2.480026 10.054709 5.700594 15 C 5.696960 6.841719 3.169436 10.357547 6.707050 16 C 4.717200 6.410191 1.300509 8.887024 5.976544 17 C 6.056482 8.053232 2.307887 7.753946 7.374161 18 C 5.254220 7.365538 1.381110 6.861773 6.557968 19 C 8.247757 10.398074 6.490365 1.157463 9.113885 20 C 5.636004 7.865984 2.466336 5.387515 6.860065 21 C 6.546161 8.797797 3.730683 4.830942 7.734421 22 C 7.268105 9.521976 4.876204 3.507836 8.350124 23 C 7.187067 9.399139 5.083941 2.596179 8.171506 24 C 6.365453 8.529451 4.251001 3.510836 7.343914 25 C 5.534651 7.720471 2.869710 4.834514 6.643843 26 C 3.992314 4.266901 4.441668 11.393045 4.587095 27 C 4.337159 4.297065 5.230360 11.618147 4.655458 28 C 5.409013 4.840145 6.579276 12.950017 5.483276 29 C 6.104369 5.325989 7.232533 14.005834 6.175515 30 C 5.864749 5.297535 6.688173 13.827677 6.123248 31 C 4.876349 4.788337 5.350254 12.582669 5.378712 32 H 2.098565 2.150842 6.344213 9.674690 1.080385 33 H 3.230980 2.148501 6.123978 12.272670 3.147721 34 H 3.130896 4.877394 2.023061 8.197006 4.237164 35 H 5.105591 6.117029 3.321583 10.946903 6.145494 36 H 6.932545 8.954667 3.349821 7.703174 8.239601 37 H 6.911638 9.119050 4.066202 5.637300 8.128127 38 H 8.099676 10.338034 5.836169 3.483495 9.153899 39 H 6.624558 8.674348 4.894676 3.489129 7.477972 40 H 5.119086 7.192704 2.519454 5.651795 6.197757 41 H 4.123085 4.345941 5.001588 10.847175 4.440244 42 H 7.042416 6.034620 8.308235 15.017966 6.986531 43 H 6.661953 5.989381 7.432223 14.714622 6.902762 44 H 3.259395 3.979992 4.039799 10.911182 4.128403 45 H 2.504565 4.191964 2.723115 9.139649 3.742411 46 H 5.560753 6.838821 2.974250 9.622522 6.552436 47 H 6.609007 7.846261 3.468870 10.533178 7.683284 48 H 6.028149 6.827842 4.174198 11.317420 6.888942 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822717 3.914669 2.549685 1.534521 0.000000 16 C 5.430861 2.956585 2.519846 1.506410 2.483348 17 C 7.213085 4.763285 4.814461 3.913882 4.678589 18 C 6.663060 4.352664 4.273817 3.671169 4.347909 19 C 10.375089 8.932795 8.948909 8.928041 9.261621 20 C 7.379243 5.329563 5.293736 4.938766 5.480208 21 C 8.365605 6.359024 6.528082 6.144450 6.770224 22 C 9.247357 7.439759 7.599396 7.344416 7.884445 23 C 9.247129 7.634428 7.638532 7.541365 7.924452 24 C 8.364157 6.803456 6.618831 6.603721 6.863804 25 C 7.384449 5.606252 5.361154 5.240565 5.552952 26 C 3.205709 2.504701 1.524034 2.531523 3.010247 27 C 3.563783 3.561938 2.535710 3.626290 3.682865 28 C 4.200018 4.691986 3.806510 4.772755 4.695398 29 C 4.524852 5.047554 4.346577 5.123206 5.149166 30 C 4.242804 4.364589 3.842772 4.415540 4.690388 31 C 3.589848 3.090097 2.554055 3.111795 3.649901 32 H 3.129051 4.453273 5.177143 6.603827 7.549700 33 H 1.081621 2.862441 3.524239 4.819375 5.837333 34 H 4.268248 2.617549 1.931586 2.542239 3.114008 35 H 4.899238 2.769264 2.166084 1.093398 2.161027 36 H 8.139278 5.721674 5.872891 4.949942 5.678945 37 H 8.602071 6.501549 6.806647 6.302923 7.046973 38 H 10.085909 8.298521 8.558909 8.276390 8.866757 39 H 8.617567 7.270725 6.970704 7.085665 7.207226 40 H 6.831072 5.126578 4.649534 4.615084 4.773598 41 H 3.850629 3.808927 2.735910 3.877730 3.826517 42 H 5.347995 6.092033 5.429415 6.175790 6.119887 43 H 4.909760 5.041610 4.687471 5.084966 5.407200 44 H 2.750821 1.091680 2.187204 2.820509 4.242218 45 H 3.314888 1.091710 2.179466 2.760030 4.183183 46 H 5.977172 4.191799 2.764452 2.162653 1.091702 47 H 6.787802 4.714122 3.502571 2.171483 1.092275 48 H 5.787804 4.240590 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230058 0.000000 21 C 4.715772 3.026664 2.502291 3.722124 1.400382 22 C 5.972684 4.403889 3.774465 2.455441 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538578 4.937289 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486500 3.724373 1.399728 26 C 3.861526 6.237660 5.764880 10.338663 6.787232 27 C 4.890996 7.260238 6.598826 10.626973 7.436418 28 C 6.141498 8.544418 7.948743 11.976812 8.818225 29 C 6.575617 8.973479 8.566962 12.993209 9.585395 30 C 5.852702 8.172972 7.947434 12.766209 9.097032 31 C 4.503400 6.807076 6.584408 11.502327 7.754234 32 H 6.765160 7.987363 7.079926 8.921804 7.171918 33 H 5.695443 7.607628 7.195567 11.282233 8.062660 34 H 2.528591 4.285021 3.268247 7.144383 3.860615 35 H 2.120206 4.255057 4.326947 9.806614 5.702776 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738429 2.724066 4.589791 2.159492 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184625 5.877628 4.636228 2.672974 3.405275 40 H 3.772189 4.022551 2.682769 4.600788 2.148847 41 H 4.930737 7.192727 6.354897 9.899636 7.007736 42 H 7.641417 10.040506 9.645603 14.019824 10.659514 43 H 6.483960 8.708264 8.626722 13.635195 9.850065 44 H 3.354162 5.081504 4.947946 9.821630 6.066622 45 H 2.562928 3.917176 3.497394 8.054401 4.422390 46 H 2.755913 4.794827 4.180309 8.563259 5.076309 47 H 2.696837 4.495090 4.398508 9.429324 5.583996 48 H 3.437352 5.711769 5.402540 10.237508 6.526003 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043968 9.095300 9.064673 7.974362 6.757414 27 C 8.753685 9.675556 9.449549 8.246419 7.150950 28 C 10.135469 11.061960 10.819603 9.598920 8.523089 29 C 10.860852 11.886313 11.773412 10.611649 9.455972 30 C 10.304104 11.426252 11.474105 10.408349 9.168044 31 C 8.939532 10.082264 10.184406 9.166586 7.897630 32 H 7.961459 8.409827 8.122402 7.342320 6.833083 33 H 9.074349 10.042614 10.102616 9.204925 8.143790 34 H 5.179011 6.061205 5.892638 4.777468 3.602369 35 H 6.795763 8.068053 8.396397 7.547402 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346634 9.153971 8.794088 7.535919 6.541459 42 H 11.940590 12.956669 12.818202 11.637417 10.501605 43 H 11.006190 12.180331 12.314515 11.298498 10.026357 44 H 7.009814 8.170437 8.493627 7.737380 6.503374 45 H 5.354457 6.448484 6.740316 6.029123 4.845233 46 H 6.433693 7.419176 7.289147 6.131962 4.900330 47 H 6.785118 7.937590 8.078403 7.110085 5.798132 48 H 7.830415 8.931615 8.923114 7.811569 6.529183 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559458 5.489728 6.288526 7.070888 7.125308 33 H 3.023693 3.474740 3.842849 3.850844 3.438857 34 H 3.200933 3.614590 5.000959 5.882760 5.640112 35 H 2.739616 4.020366 4.968542 5.018159 4.061889 36 H 7.288548 8.333949 9.611403 10.006642 9.159529 37 H 8.325733 9.173661 10.536551 11.145110 10.464827 38 H 10.067706 10.692646 12.078844 12.871383 12.364743 39 H 8.216029 8.306856 9.612556 10.720285 10.656652 40 H 5.950275 6.228696 7.581904 8.567283 8.372383 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015153 45 H 3.456325 4.470866 5.686732 6.108039 5.410791 46 H 3.350512 3.703027 4.814138 5.530171 5.300877 47 H 4.011209 4.738130 5.668115 6.001977 5.446020 48 H 2.670071 3.182457 3.949120 4.294574 3.925162 31 32 33 34 35 31 C 0.000000 32 H 6.418157 0.000000 33 H 2.992483 4.162024 0.000000 34 H 4.436631 4.862886 4.853654 0.000000 35 H 2.791643 7.124066 4.752224 3.541855 0.000000 36 H 7.798257 8.806728 8.537895 5.323966 5.198300 37 H 9.082751 8.425454 9.242981 5.705991 6.799976 38 H 11.007772 9.174134 10.884086 7.083634 8.937515 39 H 9.486319 7.381492 9.486383 5.055326 8.092461 40 H 7.157382 6.448814 7.553652 2.814725 5.629185 41 H 3.371398 5.128036 4.042784 3.179069 4.515192 42 H 3.388392 7.834757 4.611979 6.934998 6.025912 43 H 2.133653 7.924427 3.976096 6.558098 4.528850 44 H 2.785122 5.162859 2.717444 3.615228 2.595568 45 H 4.093636 4.587899 3.808333 2.507220 3.089914 46 H 4.294068 7.284414 6.152570 2.665224 3.062199 47 H 4.448210 8.523810 6.768001 3.942078 2.518461 48 H 3.120812 7.771658 5.644189 3.757190 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745747 4.295139 4.958357 2.482345 0.000000 41 H 8.269451 8.879619 10.194088 7.491502 5.571831 42 H 11.068993 12.228251 13.945837 11.707595 9.593809 43 H 9.642439 11.080584 13.085189 11.601552 9.275531 44 H 5.970016 7.005042 8.972227 8.267551 6.075668 45 H 4.825190 5.458135 7.269076 6.604415 4.537512 46 H 5.807199 6.869166 8.447656 6.360174 4.012869 47 H 5.387720 6.975033 8.873087 7.526397 5.129156 48 H 6.710000 8.108901 9.924226 8.078557 5.684997 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488307 0.000000 45 H 4.550867 7.162901 6.057595 1.779488 0.000000 46 H 3.532102 6.495039 6.137282 4.755938 4.368279 47 H 4.903765 6.924685 6.030563 4.929584 4.843697 48 H 3.521069 5.198992 4.637164 4.447566 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723249 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239485870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000028 0.000015 -0.000016 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2233 1112. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000004176 -0.000002038 2 9 -0.000001195 -0.000001939 -0.000000608 3 9 0.000001978 0.000004337 0.000001563 4 8 0.000000776 0.000001548 0.000000172 5 7 -0.000002720 0.000001000 0.000001531 6 7 -0.000003403 0.000002217 0.000001945 7 7 -0.000004326 0.000003975 0.000003155 8 7 0.000000892 -0.000001178 -0.000000778 9 7 0.000001372 0.000001599 0.000000640 10 6 -0.000003679 0.000002695 0.000002401 11 6 -0.000003156 0.000001514 0.000001453 12 6 -0.000002260 -0.000000051 0.000000694 13 6 0.000000357 -0.000000253 -0.000000088 14 6 0.000000418 -0.000001563 -0.000001154 15 6 0.000002918 -0.000001288 -0.000001631 16 6 0.000000820 -0.000002349 -0.000001421 17 6 0.000000070 -0.000004137 -0.000002136 18 6 0.000000415 -0.000002190 -0.000001105 19 6 0.000000861 0.000001118 -0.000000330 20 6 0.000000576 -0.000001443 -0.000000953 21 6 -0.000000189 -0.000002203 -0.000000861 22 6 0.000000054 -0.000001506 -0.000000574 23 6 0.000000947 0.000000155 -0.000000165 24 6 0.000001909 0.000000840 0.000000087 25 6 0.000001508 0.000000176 -0.000000393 26 6 0.000000285 0.000000699 0.000000451 27 6 0.000000843 0.000002367 0.000000850 28 6 0.000001380 0.000002778 0.000000912 29 6 0.000000339 0.000001786 0.000000907 30 6 -0.000000305 0.000000273 0.000000103 31 6 -0.000000271 -0.000000273 0.000000031 32 1 -0.000004138 0.000004270 0.000003327 33 1 -0.000003612 0.000001221 0.000001788 34 1 0.000000717 0.000000806 0.000000335 35 1 0.000000362 -0.000002547 -0.000001243 36 1 -0.000000252 -0.000004918 -0.000002359 37 1 -0.000000851 -0.000003492 -0.000001434 38 1 -0.000000577 -0.000002045 -0.000000888 39 1 0.000002347 0.000002258 0.000000341 40 1 0.000002117 0.000000789 -0.000000233 41 1 0.000001555 0.000002963 0.000001042 42 1 0.000000718 0.000002356 0.000000872 43 1 -0.000000710 -0.000000581 -0.000000070 44 1 -0.000002537 -0.000001359 0.000000292 45 1 -0.000002244 -0.000000938 0.000000148 46 1 0.000003481 -0.000000259 -0.000001131 47 1 0.000003567 -0.000002282 -0.000002187 48 1 0.000003074 -0.000000771 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000675 RMS 0.000000105 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 3.32D-11 DEPred=-2.84D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.78867132D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584596D-03 Quartic linear search produced a step of -0.79201. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 -0.00000 -0.00000 2.58291 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 -0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13856 D100 0.00384 -0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 -0.00000 0.00000 -3.10694 D102 0.02440 0.00000 0.00000 -0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 -0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 -0.00000 0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 -0.00000 0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 -0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.833969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929928 6.648879 2 9 0 -2.037574 10.789930 2.893216 3 9 0 2.327143 9.578274 -0.075640 4 8 0 1.106918 8.410601 4.411575 5 7 0 1.141257 11.148674 5.065996 6 7 0 2.166192 10.869320 5.895517 7 7 0 2.746631 12.497972 4.439408 8 7 0 -0.478320 7.356341 6.487917 9 7 0 3.707274 4.247032 12.059634 10 6 0 3.101863 11.703103 5.483615 11 6 0 1.508019 12.114907 4.202002 12 6 0 -0.087016 10.386189 5.128828 13 6 0 -0.047951 9.169279 4.169092 14 6 0 -1.327993 8.296896 4.356262 15 6 0 -1.292881 7.067522 3.438568 16 6 0 -1.457412 7.851001 5.789336 17 6 0 -2.195851 7.247656 8.025647 18 6 0 -0.874416 7.014071 7.765972 19 6 0 2.936634 4.718690 11.336188 20 6 0 0.109130 6.433438 8.698339 21 6 0 -0.140607 6.390734 10.075611 22 6 0 0.781074 5.827107 10.943558 23 6 0 1.976459 5.303318 10.438311 24 6 0 2.241965 5.350216 9.066003 25 6 0 1.311255 5.912894 8.205218 26 6 0 0.046133 9.669474 2.732557 27 6 0 1.161514 9.374756 1.949904 28 6 0 1.245200 9.874590 0.659133 29 6 0 0.256641 10.669351 0.100955 30 6 0 -0.860705 10.970355 0.873268 31 6 0 -0.943756 10.468652 2.161018 32 1 0 4.072710 11.744263 5.955838 33 1 0 0.845901 12.498902 3.437769 34 1 0 1.017190 8.018951 5.297473 35 1 0 -2.197839 8.911697 4.109467 36 1 0 -2.752760 7.038217 8.926568 37 1 0 -1.053525 6.817902 10.477055 38 1 0 0.588006 5.797005 12.009900 39 1 0 3.171676 4.944652 8.683172 40 1 0 1.506367 5.947831 7.139667 41 1 0 1.959985 8.766591 2.354916 42 1 0 0.366807 11.039876 -0.911005 43 1 0 -1.666939 11.587374 0.494301 44 1 0 -0.928742 11.038044 4.887275 45 1 0 -0.183400 10.043597 6.160898 46 1 0 -0.398666 6.477202 3.647649 47 1 0 -2.175086 6.444808 3.602907 48 1 0 -1.273747 7.373825 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670109 4.225452 4.794528 0.000000 5 N 5.451601 3.867122 5.505352 2.815402 0.000000 6 N 5.960509 5.166407 6.111253 3.060955 1.347826 7 N 7.639466 5.310059 5.393168 4.404092 2.188708 8 N 2.556190 5.209863 7.475820 2.817027 4.361958 9 N 9.345987 12.642626 13.326356 9.087903 10.155200 10 C 7.238150 5.827337 6.001701 3.996203 2.079849 11 C 6.595549 4.004960 5.040207 3.731847 1.347073 12 C 4.076947 2.994268 5.793736 2.417205 1.447061 13 C 4.023602 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976445 5.885891 2.438193 3.838432 15 C 3.720602 3.835140 5.635433 2.917129 5.022883 16 C 1.736436 4.166702 7.190568 2.964316 4.260393 17 C 1.717912 6.238157 9.566614 5.032122 5.925687 18 C 2.540383 6.273260 8.849632 4.138594 5.333643 19 C 8.191569 11.527639 12.418407 8.057812 9.158787 20 C 3.985553 7.568805 9.580829 4.825050 6.040915 21 C 4.699343 8.633551 10.922367 6.141457 7.026906 22 C 6.073927 9.868251 11.742414 7.031886 7.936910 23 C 6.757824 10.155975 11.355237 6.836144 7.982952 24 C 6.292910 9.274063 10.072406 5.684892 7.129778 25 C 4.976890 7.950943 9.112609 4.546650 6.107128 26 C 5.236909 2.371300 3.619019 2.351410 2.971913 27 C 6.417846 3.623081 2.345834 2.644314 3.585698 28 C 7.574770 4.074994 1.341005 4.030286 4.588522 29 C 7.794424 3.615893 2.347043 4.940279 5.065958 30 C 6.857568 2.344731 3.605647 4.789937 4.649582 31 C 5.537859 1.354906 4.061304 3.675030 3.639864 32 H 8.034079 6.901157 6.642081 4.721649 3.120891 33 H 6.760399 3.395814 4.802936 4.210775 2.135760 34 H 4.205359 4.773924 5.746112 0.972757 3.140723 35 H 2.828369 2.243370 6.199589 3.356156 4.131413 36 H 2.455134 7.140600 10.644108 6.096369 6.852973 37 H 4.420622 8.617422 11.419629 6.632817 7.269952 38 H 6.775506 10.720862 12.782131 8.052000 8.784318 39 H 7.120267 9.737923 9.944872 5.875592 7.463006 40 H 4.914755 7.351039 8.118771 3.696929 5.610899 41 H 6.586723 4.512665 2.588674 2.254839 3.700621 42 H 8.827157 4.507285 2.583996 5.982533 6.027948 43 H 7.275879 2.555011 4.507107 5.755971 5.383198 44 H 4.111738 2.295068 6.112467 3.357627 2.080643 45 H 3.526772 3.830499 6.738973 2.718773 2.043214 46 H 4.207058 4.674913 5.559637 2.566787 5.119152 47 H 3.479383 4.404845 6.604572 3.910222 5.938444 48 H 4.615490 3.536411 4.889426 3.290642 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405705 0.000000 9 N 9.177471 11.272474 7.630926 0.000000 10 C 1.319218 1.359549 5.720198 9.960097 0.000000 11 C 2.202878 1.318052 5.640469 11.335015 2.086254 12 C 2.428616 3.600622 3.343684 10.006097 3.468297 13 C 3.282242 4.354647 2.974712 10.029501 4.250831 14 C 4.603912 5.853077 2.480028 10.054713 5.700596 15 C 5.696969 6.841719 3.169457 10.357582 6.707056 16 C 4.717206 6.410197 1.300509 8.887024 5.976549 17 C 6.056511 8.053264 2.307886 7.753946 7.374192 18 C 5.254222 7.365540 1.381110 6.861773 6.557970 19 C 8.247711 10.398024 6.490366 1.157463 9.113832 20 C 5.635989 7.865969 2.466337 5.387514 6.860048 21 C 6.546163 8.797799 3.730683 4.830941 7.734423 22 C 7.268093 9.521964 4.876204 3.507835 8.350111 23 C 7.187028 9.399098 5.083942 2.596179 8.171463 24 C 6.365394 8.529389 4.251002 3.510836 7.343848 25 C 5.534601 7.720420 2.869711 4.834514 6.643788 26 C 3.992317 4.266899 4.441662 11.393033 4.587096 27 C 4.337161 4.297058 5.230355 11.618136 4.655456 28 C 5.409014 4.840135 6.579272 12.950006 5.483273 29 C 6.104369 5.325982 7.232529 14.005822 6.175513 30 C 5.864750 5.297531 6.688168 13.827664 6.123248 31 C 4.876351 4.788335 5.350249 12.582656 5.378713 32 H 2.098565 2.150842 6.344197 9.674624 1.080385 33 H 3.230979 2.148501 6.123960 12.272627 3.147721 34 H 3.130890 4.877383 2.023057 8.196997 4.237156 35 H 5.105588 6.117026 3.321581 10.946899 6.145492 36 H 6.932584 8.954709 3.349821 7.703172 8.239641 37 H 6.911661 9.119076 4.066202 5.637298 8.128153 38 H 8.099675 10.338034 5.836170 3.483493 9.153899 39 H 6.624479 8.674263 4.894677 3.489131 7.477881 40 H 5.119017 7.192634 2.519456 5.651795 6.197682 41 H 4.123087 4.345932 5.001583 10.847165 4.440242 42 H 7.042416 6.034611 8.308232 15.017954 6.986528 43 H 6.661953 5.989379 7.432219 14.714609 6.902762 44 H 3.259392 3.979993 4.039785 10.911151 4.128402 45 H 2.504562 4.191964 2.723098 9.139616 3.742409 46 H 5.560765 6.838818 2.974281 9.622572 6.552443 47 H 6.609014 7.846262 3.468889 10.533215 7.683288 48 H 6.028162 6.827845 4.174217 11.317459 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758568 2.549907 1.560319 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519847 1.506411 2.483349 17 C 7.213116 4.763312 4.814471 3.913882 4.678579 18 C 6.663062 4.352667 4.273817 3.671170 4.347918 19 C 10.375046 8.932767 8.948897 8.928044 9.261653 20 C 7.379229 5.329552 5.293731 4.938768 5.480228 21 C 8.365608 6.359025 6.528083 6.144452 6.770238 22 C 9.247348 7.439751 7.599394 7.344419 7.884465 23 C 9.247094 7.634405 7.638522 7.541369 7.924482 24 C 8.364104 6.803421 6.618814 6.603725 6.863840 25 C 7.384404 5.606221 5.361138 5.240569 5.552985 26 C 3.205700 2.504700 1.524033 2.531524 3.010243 27 C 3.563767 3.561935 2.535709 3.626291 3.682866 28 C 4.200001 4.691983 3.806509 4.772757 4.695396 29 C 4.524838 5.047552 4.346576 5.123207 5.149160 30 C 4.242796 4.364588 3.842772 4.415540 4.690378 31 C 3.589842 3.090097 2.554055 3.111794 3.649892 32 H 3.129051 4.453272 5.177147 6.603831 7.549710 33 H 1.081621 2.862441 3.524230 4.819367 5.837318 34 H 4.268234 2.617543 1.931586 2.542246 3.114028 35 H 4.899234 2.769259 2.166084 1.093398 2.161027 36 H 8.139320 5.721707 5.872903 4.949942 5.678930 37 H 8.602096 6.501565 6.806655 6.302925 7.046978 38 H 10.085910 8.298519 8.558910 8.276393 8.866774 39 H 8.617494 7.270679 6.970681 7.085670 7.207269 40 H 6.831010 5.126535 4.649510 4.615089 4.773639 41 H 3.850613 3.808924 2.735909 3.877732 3.826522 42 H 5.347981 6.092031 5.429414 6.175791 6.119881 43 H 4.909755 5.041610 4.687472 5.084965 5.407189 44 H 2.750825 1.091680 2.187204 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760031 4.183187 46 H 5.977162 4.191801 2.764449 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764880 10.338652 6.787227 27 C 4.890996 7.260242 6.598825 10.626962 7.436413 28 C 6.141499 8.544422 7.948742 11.976801 8.818221 29 C 6.575618 8.973486 8.566962 12.993197 9.585391 30 C 5.852705 8.172982 7.947436 12.766197 9.097029 31 C 4.503403 6.807087 6.584409 11.502315 7.754231 32 H 6.765165 7.987393 7.079927 8.921744 7.171899 33 H 5.695446 7.607658 7.195568 11.282193 8.062647 34 H 2.528594 4.285028 3.268248 7.144373 3.860611 35 H 2.120205 4.255056 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817170 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192728 6.354894 9.899626 7.007730 42 H 7.641418 10.040513 9.645603 14.019812 10.659511 43 H 6.483964 8.708276 8.626725 13.635183 9.850062 44 H 3.354169 5.081534 4.947949 9.821601 6.066612 45 H 2.562936 3.917210 3.497398 8.054369 4.422378 46 H 2.755919 4.794824 4.180328 8.563306 5.076341 47 H 2.696833 4.495067 4.398512 9.429358 5.584013 48 H 3.437352 5.711758 5.402550 10.237544 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064664 7.974347 6.757399 27 C 8.753686 9.675555 9.449540 8.246403 7.150935 28 C 10.135471 11.061958 10.819594 9.598905 8.523075 29 C 10.860853 11.886311 11.773403 10.611635 9.455959 30 C 10.304105 11.426249 11.474096 10.408335 9.168032 31 C 8.939533 10.082261 10.184396 9.166572 7.897618 32 H 7.961460 8.409813 8.122353 7.342248 6.833024 33 H 9.074351 10.042605 10.102583 9.204875 8.143748 34 H 5.179014 6.061205 5.892630 4.777452 3.602351 35 H 6.795758 8.068049 8.396394 7.547400 6.171040 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153970 8.794079 7.535902 6.541443 42 H 11.940591 12.956668 12.818193 11.637403 10.501593 43 H 11.006192 12.180329 12.314506 11.298484 10.026345 44 H 7.009812 8.170428 8.493602 7.737347 6.503345 45 H 5.354457 6.448474 6.740289 6.029084 4.845198 46 H 6.433721 7.419211 7.289192 6.132013 4.900378 47 H 6.785126 7.937606 8.078433 7.110126 5.798170 48 H 7.830430 8.931637 8.923146 7.811609 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559461 5.489730 6.288527 7.070889 7.125309 33 H 3.023676 3.474715 3.842821 3.850820 3.438841 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739620 4.020372 4.968550 5.018166 4.061894 36 H 7.288558 8.333954 9.611408 10.006651 9.159542 37 H 8.325740 9.173669 10.536559 11.145117 10.464835 38 H 10.067707 10.692649 12.078846 12.871384 12.364743 39 H 8.216008 8.306833 9.612534 10.720264 10.656632 40 H 5.950254 6.228674 7.581884 8.567264 8.372367 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970371 4.894572 4.944687 4.015154 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350499 3.703015 4.814122 5.530151 5.300858 47 H 4.011209 4.738134 5.668118 6.001977 5.446017 48 H 2.670071 3.182468 3.949126 4.294570 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418160 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862880 4.853638 0.000000 35 H 2.791646 7.124065 4.752217 3.541858 0.000000 36 H 7.798272 8.806767 8.537936 5.323973 5.198300 37 H 9.082758 8.425480 9.243004 5.706001 6.799971 38 H 11.007773 9.174133 10.884087 7.083638 8.937509 39 H 9.486299 7.381391 9.486315 5.055303 8.092460 40 H 7.157365 6.448736 7.553594 2.814695 5.629187 41 H 3.371398 5.128039 4.042760 3.179067 4.515197 42 H 3.388392 7.834757 4.611955 6.934997 6.025919 43 H 2.133653 7.924428 3.976085 6.558098 4.528855 44 H 2.785123 5.162857 2.717450 3.615223 2.595562 45 H 4.093636 4.587895 3.808335 2.507211 3.089908 46 H 4.294051 7.284426 6.152549 2.665249 3.062199 47 H 4.448207 8.523817 6.767990 3.942094 2.518465 48 H 3.120799 7.771675 5.644171 3.757215 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269453 8.879627 10.194091 7.491478 5.571806 42 H 11.069002 12.228259 13.945838 11.707574 9.593791 43 H 9.642456 11.080591 13.085188 11.601533 9.275516 44 H 5.970053 7.005055 8.972223 8.267508 6.075630 45 H 4.825230 5.458152 7.269073 6.604365 4.537465 46 H 5.807192 6.869184 8.447687 6.360231 4.012925 47 H 5.387690 6.975028 8.873097 7.526448 5.129205 48 H 6.709984 8.108907 9.924245 8.078605 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941255 4.488309 0.000000 45 H 4.550862 7.162899 6.057595 1.779488 0.000000 46 H 3.532095 6.495019 6.137261 4.755936 4.368287 47 H 4.903770 6.924685 6.030558 4.929583 4.843699 48 H 3.521088 5.198987 4.637146 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241849075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000039 0.000012 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000035 -0.000014 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2346 1316. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 -0.000004254 -0.000002083 2 9 -0.000001062 -0.000001905 -0.000000583 3 9 0.000002090 0.000004309 0.000001464 4 8 0.000000846 0.000001393 0.000000264 5 7 -0.000002966 0.000001303 0.000001142 6 7 -0.000002988 0.000001901 0.000002027 7 7 -0.000004223 0.000003159 0.000002778 8 7 0.000000873 -0.000001358 -0.000000692 9 7 0.000001357 0.000001707 0.000000546 10 6 -0.000003634 0.000003358 0.000002716 11 6 -0.000003603 0.000001844 0.000001986 12 6 -0.000002137 -0.000000417 0.000000457 13 6 -0.000000084 -0.000000057 -0.000000017 14 6 0.000000890 -0.000001441 -0.000001090 15 6 0.000002932 -0.000001207 -0.000001503 16 6 0.000000682 -0.000002220 -0.000001350 17 6 0.000000114 -0.000004067 -0.000002017 18 6 0.000000418 -0.000002267 -0.000001180 19 6 0.000000910 0.000000964 -0.000000139 20 6 0.000000568 -0.000001448 -0.000000922 21 6 -0.000000176 -0.000002203 -0.000001071 22 6 0.000000173 -0.000001538 -0.000000668 23 6 0.000000938 0.000000203 -0.000000169 24 6 0.000001778 0.000000932 0.000000104 25 6 0.000001422 0.000000160 -0.000000344 26 6 0.000000107 0.000000721 0.000000220 27 6 0.000000988 0.000002243 0.000000818 28 6 0.000001070 0.000002861 0.000001014 29 6 0.000000498 0.000001851 0.000000788 30 6 -0.000000264 0.000000214 0.000000280 31 6 -0.000000434 -0.000000277 -0.000000076 32 1 -0.000004106 0.000004224 0.000003342 33 1 -0.000003504 0.000001291 0.000001853 34 1 0.000000605 0.000000763 0.000000327 35 1 0.000000327 -0.000002555 -0.000001343 36 1 -0.000000256 -0.000004912 -0.000002342 37 1 -0.000000881 -0.000003464 -0.000001433 38 1 -0.000000561 -0.000002038 -0.000000872 39 1 0.000002351 0.000002253 0.000000361 40 1 0.000002102 0.000000791 -0.000000263 41 1 0.000001536 0.000002994 0.000001009 42 1 0.000000717 0.000002352 0.000000910 43 1 -0.000000701 -0.000000592 -0.000000051 44 1 -0.000002597 -0.000001319 0.000000170 45 1 -0.000002230 -0.000000877 0.000000256 46 1 0.000003518 -0.000000261 -0.000001124 47 1 0.000003528 -0.000002322 -0.000002204 48 1 0.000003126 -0.000000790 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000075 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.18D-11 DEPred=-2.83D-11 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.85797087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. 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 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00001 -0.00001 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10958 D5 1.16886 0.00000 0.00000 -0.00000 -0.00000 1.16886 D6 -0.95556 0.00000 0.00000 -0.00000 -0.00000 -0.95556 D7 -3.05165 -0.00000 0.00000 -0.00000 -0.00000 -3.05165 D8 0.00807 -0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 -0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 -0.00000 -0.00000 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D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.256240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964128 7.929903 6.648868 2 9 0 -2.037567 10.789945 2.893232 3 9 0 2.327133 9.578279 -0.075645 4 8 0 1.106915 8.410587 4.411566 5 7 0 1.141268 11.148659 5.065995 6 7 0 2.166208 10.869300 5.895508 7 7 0 2.746642 12.497953 4.439400 8 7 0 -0.478323 7.356338 6.487915 9 7 0 3.707286 4.247089 12.059654 10 6 0 3.101879 11.703080 5.483603 11 6 0 1.508028 12.114891 4.202000 12 6 0 -0.087008 10.386178 5.128833 13 6 0 -0.047951 9.169272 4.169090 14 6 0 -1.327997 8.296894 4.356260 15 6 0 -1.292892 7.067524 3.438560 16 6 0 -1.457415 7.850993 5.789332 17 6 0 -2.195861 7.247627 8.025636 18 6 0 -0.874423 7.014057 7.765966 19 6 0 2.936642 4.718729 11.336200 20 6 0 0.109125 6.433433 8.698338 21 6 0 -0.140618 6.390726 10.075608 22 6 0 0.781067 5.827112 10.943559 23 6 0 1.976461 5.303339 10.438319 24 6 0 2.241974 5.350240 9.066012 25 6 0 1.311259 5.912905 8.205222 26 6 0 0.046131 9.669476 2.732559 27 6 0 1.161507 9.374754 1.949900 28 6 0 1.245194 9.874598 0.659133 29 6 0 0.256640 10.669371 0.100964 30 6 0 -0.860702 10.970378 0.873282 31 6 0 -0.943753 10.468665 2.161028 32 1 0 4.072729 11.744236 5.955819 33 1 0 0.845906 12.498890 3.437774 34 1 0 1.017187 8.018935 5.297464 35 1 0 -2.197840 8.911700 4.109469 36 1 0 -2.752773 7.038179 8.926552 37 1 0 -1.053543 6.817882 10.477048 38 1 0 0.587994 5.797008 12.009901 39 1 0 3.171692 4.944690 8.683186 40 1 0 1.506376 5.947846 7.139672 41 1 0 1.959975 8.766579 2.354904 42 1 0 0.366805 11.039903 -0.910994 43 1 0 -1.666932 11.587406 0.494323 44 1 0 -0.928732 11.038036 4.887288 45 1 0 -0.183385 10.043581 6.160902 46 1 0 -0.398680 6.477198 3.647639 47 1 0 -2.175100 6.444813 3.602898 48 1 0 -1.273758 7.373831 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810734 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670115 4.225452 4.794528 0.000000 5 N 5.451619 3.867113 5.505346 2.815403 0.000000 6 N 5.960533 5.166399 6.111244 3.060956 1.347826 7 N 7.639485 5.310045 5.393155 4.404093 2.188708 8 N 2.556190 5.209860 7.475823 2.817028 4.361952 9 N 9.345987 12.642610 13.326361 9.087898 10.155165 10 C 7.238173 5.827326 6.001687 3.996204 2.079849 11 C 6.595564 4.004946 5.040197 3.731846 1.347073 12 C 4.076962 2.994264 5.793735 2.417205 1.447062 13 C 4.023608 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976447 5.885891 2.438193 3.838431 15 C 3.720592 3.835146 5.635434 2.917128 5.022882 16 C 1.736436 4.166702 7.190569 2.964317 4.260395 17 C 1.717912 6.238159 9.566617 5.032127 5.925702 18 C 2.540383 6.273258 8.849636 4.138599 5.333646 19 C 8.191569 11.527624 12.418412 8.057809 9.158757 20 C 3.985553 7.568800 9.580835 4.825053 6.040909 21 C 4.699343 8.633543 10.922374 6.141462 7.026904 22 C 6.073927 9.868241 11.742421 7.031889 7.936899 23 C 6.757825 10.155963 11.355242 6.836143 7.982930 24 C 6.292911 9.274053 10.072411 5.684888 7.129751 25 C 4.976892 7.950936 9.112614 4.546647 6.107108 26 C 5.236912 2.371300 3.619019 2.351410 2.971907 27 C 6.417848 3.623081 2.345834 2.644314 3.585693 28 C 7.574772 4.074994 1.341006 4.030286 4.588515 29 C 7.794426 3.615893 2.347044 4.940279 5.065947 30 C 6.857571 2.344731 3.605648 4.789937 4.649571 31 C 5.537864 1.354906 4.061305 3.675030 3.639854 32 H 8.034103 6.901146 6.642066 4.721651 3.120891 33 H 6.760409 3.395796 4.802928 4.210774 2.135760 34 H 4.205364 4.773923 5.746113 0.972757 3.140723 35 H 2.828369 2.243373 6.199588 3.356156 4.131413 36 H 2.455134 7.140603 10.644111 6.096376 6.852992 37 H 4.420620 8.617415 11.419637 6.632825 7.269960 38 H 6.775506 10.720850 12.782138 8.052004 8.784310 39 H 7.120269 9.737912 9.944875 5.875583 7.462969 40 H 4.914758 7.351034 8.118774 3.696922 5.610873 41 H 6.586725 4.512665 2.588674 2.254839 3.700621 42 H 8.827159 4.507285 2.583996 5.982533 6.027936 43 H 7.275883 2.555011 4.507107 5.755971 5.383185 44 H 4.111750 2.295065 6.112468 3.357627 2.080643 45 H 3.526794 3.830498 6.738972 2.718772 2.043215 46 H 4.207048 4.674918 5.559640 2.566787 5.119152 47 H 3.479367 4.404851 6.604573 3.910222 5.938444 48 H 4.615481 3.536419 4.889427 3.290640 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405702 0.000000 9 N 9.177434 11.272438 7.630926 0.000000 10 C 1.319218 1.359549 5.720197 9.960059 0.000000 11 C 2.202878 1.318052 5.640463 11.334980 2.086254 12 C 2.428617 3.600623 3.343674 10.006066 3.468298 13 C 3.282242 4.354646 2.974709 10.029491 4.250830 14 C 4.603914 5.853076 2.480030 10.054714 5.700597 15 C 5.696970 6.841716 3.169464 10.357601 6.707056 16 C 4.717212 6.410199 1.300509 8.887024 5.976555 17 C 6.056533 8.053281 2.307886 7.753946 7.374214 18 C 5.254231 7.365546 1.381110 6.861773 6.557979 19 C 8.247679 10.397994 6.490365 1.157463 9.113801 20 C 5.635987 7.865967 2.466337 5.387514 6.860049 21 C 6.546167 8.797803 3.730683 4.830940 7.734430 22 C 7.268088 9.521959 4.876204 3.507834 8.350108 23 C 7.187005 9.399078 5.083941 2.596179 8.171442 24 C 6.365363 8.529362 4.251003 3.510837 7.343818 25 C 5.534579 7.720401 2.869712 4.834515 6.643769 26 C 3.992312 4.266890 4.441661 11.393026 4.587089 27 C 4.337155 4.297050 5.230357 11.618135 4.655448 28 C 5.409004 4.840120 6.579274 12.950006 5.483260 29 C 6.104356 5.325961 7.232530 14.005818 6.175495 30 C 5.864738 5.297510 6.688168 13.827655 6.123231 31 C 4.876342 4.788320 5.350248 12.582645 5.378701 32 H 2.098565 2.150842 6.344198 9.674584 1.080385 33 H 3.230979 2.148501 6.123952 12.272593 3.147721 34 H 3.130892 4.877385 2.023057 8.196992 4.237158 35 H 5.105590 6.117023 3.321580 10.946897 6.145492 36 H 6.932610 8.954732 3.349821 7.703173 8.239669 37 H 6.911678 9.119090 4.066201 5.637297 8.128172 38 H 8.099673 10.338032 5.836169 3.483491 9.153899 39 H 6.624435 8.674224 4.894678 3.489133 7.477836 40 H 5.118987 7.192609 2.519458 5.651796 6.197654 41 H 4.123086 4.345931 5.001585 10.847168 4.440241 42 H 7.042402 6.034588 8.308233 15.017951 6.986508 43 H 6.661940 5.989355 7.432219 14.714597 6.902743 44 H 3.259392 3.979992 4.039774 10.911116 4.128402 45 H 2.504563 4.191965 2.723086 9.139579 3.742410 46 H 5.560766 6.838817 2.974290 9.622596 6.552443 47 H 6.609016 7.846259 3.468898 10.533241 7.683289 48 H 6.028160 6.827839 4.174223 11.317477 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758564 2.549908 1.560318 0.000000 15 C 5.822707 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483349 17 C 7.213129 4.763321 4.814476 3.913881 4.678573 18 C 6.663065 4.352665 4.273818 3.671171 4.347921 19 C 10.375016 8.932740 8.948888 8.928045 9.261669 20 C 7.379224 5.329542 5.293729 4.938770 5.480236 21 C 8.365607 6.359017 6.528082 6.144452 6.770244 22 C 9.247338 7.439737 7.599391 7.344419 7.884475 23 C 9.247072 7.634382 7.638515 7.541370 7.924496 24 C 8.364077 6.803396 6.618806 6.603728 6.863858 25 C 7.384385 5.606201 5.361132 5.240572 5.553000 26 C 3.205691 2.504699 1.524033 2.531524 3.010245 27 C 3.563760 3.561935 2.535709 3.626291 3.682866 28 C 4.199989 4.691982 3.806509 4.772757 4.695398 29 C 4.524821 5.047549 4.346576 5.123208 5.149165 30 C 4.242777 4.364585 3.842772 4.415542 4.690385 31 C 3.589827 3.090094 2.554055 3.111796 3.649897 32 H 3.129051 4.453273 5.177147 6.603832 7.549710 33 H 1.081621 2.862440 3.524225 4.819361 5.837311 34 H 4.268234 2.617540 1.931585 2.542246 3.114028 35 H 4.899230 2.769260 2.166084 1.093398 2.161027 36 H 8.139337 5.721719 5.872909 4.949941 5.678923 37 H 8.602103 6.501564 6.806657 6.302924 7.046979 38 H 10.085902 8.298506 8.558908 8.276392 8.866782 39 H 8.617458 7.270649 6.970671 7.085673 7.207290 40 H 6.830986 5.126513 4.649503 4.615093 4.773658 41 H 3.850612 3.808926 2.735909 3.877730 3.826519 42 H 5.347962 6.092028 5.429414 6.175793 6.119887 43 H 4.909734 5.041606 4.687472 5.084968 5.407197 44 H 2.750825 1.091679 2.187204 2.820507 4.242216 45 H 3.314891 1.091709 2.179467 2.760034 4.183189 46 H 5.977159 4.191801 2.764450 2.162653 1.091702 47 H 6.787793 4.714124 3.502572 2.171484 1.092275 48 H 5.787792 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724372 1.399728 26 C 3.861527 6.237671 5.764881 10.338645 6.787227 27 C 4.890997 7.260245 6.598828 10.626962 7.436417 28 C 6.141500 8.544425 7.948745 11.976801 8.818225 29 C 6.575619 8.973489 8.566964 12.993194 9.585393 30 C 5.852706 8.172984 7.947436 12.766189 9.097028 31 C 4.503404 6.807090 6.584409 11.502305 7.754229 32 H 6.765172 7.987418 7.079939 8.921712 7.171903 33 H 5.695442 7.607666 7.195566 11.282164 8.062639 34 H 2.528596 4.285034 3.268252 7.144369 3.860614 35 H 2.120205 4.255056 4.326945 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817168 2.738429 2.724065 4.589789 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682771 4.600787 2.148847 41 H 4.930735 7.192731 6.354899 9.899629 7.007736 42 H 7.641420 10.040516 9.645606 14.019810 10.659513 43 H 6.483965 8.708279 8.626725 13.635173 9.850060 44 H 3.354166 5.081539 4.947943 9.821569 6.066598 45 H 2.562939 3.917224 3.497395 8.054336 4.422364 46 H 2.755918 4.794818 4.180331 8.563327 5.076351 47 H 2.696833 4.495058 4.398515 9.429382 5.584024 48 H 3.437352 5.711753 5.402552 10.237559 6.526031 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043970 9.095297 9.064660 7.974343 6.757397 27 C 8.753691 9.675558 9.449541 8.246403 7.150936 28 C 10.135475 11.061962 10.819595 9.598906 8.523077 29 C 10.860854 11.886310 11.773401 10.611634 9.455961 30 C 10.304103 11.426245 11.474090 10.408331 9.168031 31 C 8.939530 10.082256 10.184389 9.166566 7.897614 32 H 7.961472 8.409813 8.122333 7.342217 6.833005 33 H 9.074346 10.042592 10.102561 9.204850 8.143729 34 H 5.179020 6.061208 5.892628 4.777446 3.602347 35 H 6.795756 8.068046 8.396392 7.547401 6.171041 36 H 2.926240 4.245354 5.259351 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153977 8.794083 7.535905 6.541446 42 H 11.940593 12.956668 12.818192 11.637403 10.501595 43 H 11.006187 12.180322 12.314498 11.298479 10.026343 44 H 7.009799 8.170408 8.493576 7.737320 6.503323 45 H 5.354447 6.448456 6.740261 6.029052 4.845172 46 H 6.433729 7.419223 7.289210 6.132035 4.900397 47 H 6.785132 7.937619 8.078453 7.110150 5.798191 48 H 7.830435 8.931645 8.923160 7.811626 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559454 5.489722 6.288513 7.070870 7.125291 33 H 3.023666 3.474709 3.842810 3.850802 3.438819 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739619 4.020370 4.968549 5.018166 4.061895 36 H 7.288562 8.333958 9.611412 10.006653 9.159545 37 H 8.325742 9.173674 10.536563 11.145118 10.464832 38 H 10.067705 10.692652 12.078849 12.871382 12.364738 39 H 8.216002 8.306831 9.612534 10.720262 10.656627 40 H 5.950251 6.228674 7.581886 8.567266 8.372367 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894573 4.944686 4.015152 45 H 3.456324 4.470862 5.686727 6.108035 5.410789 46 H 3.350502 3.703017 4.814127 5.530158 5.300866 47 H 4.011210 4.738133 5.668120 6.001982 5.446024 48 H 2.670072 3.182466 3.949128 4.294576 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992453 4.162024 0.000000 34 H 4.436630 4.862883 4.853636 0.000000 35 H 2.791647 7.124065 4.752210 3.541858 0.000000 36 H 7.798275 8.806799 8.537947 5.323980 5.198299 37 H 9.082756 8.425505 9.243005 5.706010 6.799967 38 H 11.007766 9.174138 10.884076 7.083642 8.937505 39 H 9.486291 7.381343 9.486283 5.055293 8.092461 40 H 7.157362 6.448706 7.553573 2.814685 5.629190 41 H 3.371398 5.128037 4.042759 3.179068 4.515195 42 H 3.388391 7.834735 4.611937 6.934997 6.025919 43 H 2.133653 7.924409 3.976061 6.558097 4.528857 44 H 2.785122 5.162857 2.717449 3.615220 2.595562 45 H 4.093635 4.587897 3.808335 2.507208 3.089913 46 H 4.294057 7.284427 6.152545 2.665249 3.062199 47 H 4.448212 8.523819 6.767983 3.942094 2.518464 48 H 3.120806 7.771671 5.644163 3.757215 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879636 10.194099 7.491478 5.571805 42 H 11.069005 12.228260 13.945838 11.707574 9.593794 43 H 9.642458 11.080587 13.085180 11.601527 9.275516 44 H 5.970061 7.005047 8.972204 8.267477 6.075609 45 H 4.825247 5.458152 7.269057 6.604328 4.537437 46 H 5.807184 6.869188 8.447699 6.360257 4.012948 47 H 5.387679 6.975027 8.873107 7.526478 5.129231 48 H 6.709977 8.108907 9.924252 8.078625 5.685058 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941254 4.488306 0.000000 45 H 4.550862 7.162896 6.057593 1.779487 0.000000 46 H 3.532093 6.495027 6.137270 4.755936 4.368287 47 H 4.903767 6.924691 6.030567 4.929583 4.843701 48 H 3.521083 5.198994 4.637156 4.447560 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723254 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2246783985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000019 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000004409 -0.000002149 2 9 -0.000001339 -0.000001846 -0.000000492 3 9 0.000001848 0.000004399 0.000001596 4 8 0.000000687 0.000001217 0.000000627 5 7 -0.000002749 0.000000969 0.000001652 6 7 -0.000002978 0.000002103 0.000001780 7 7 -0.000003829 0.000003101 0.000002622 8 7 0.000000653 -0.000001323 -0.000001082 9 7 0.000001147 0.000001530 0.000000213 10 6 -0.000004050 0.000003295 0.000003004 11 6 -0.000003800 0.000001923 0.000002224 12 6 -0.000001810 -0.000000463 0.000000246 13 6 -0.000000180 0.000000077 -0.000000005 14 6 0.000001142 -0.000001566 -0.000000952 15 6 0.000002912 -0.000001213 -0.000001384 16 6 0.000000592 -0.000002352 -0.000001216 17 6 0.000000006 -0.000003788 -0.000001795 18 6 0.000000453 -0.000002292 -0.000001269 19 6 0.000001353 0.000000960 0.000000573 20 6 0.000000703 -0.000001416 -0.000000852 21 6 -0.000000079 -0.000002214 -0.000001148 22 6 -0.000000046 -0.000001359 -0.000000772 23 6 0.000000889 0.000000154 -0.000000288 24 6 0.000001554 0.000001020 -0.000000170 25 6 0.000001447 0.000000218 -0.000000355 26 6 0.000000301 0.000000481 0.000000182 27 6 0.000001113 0.000002241 0.000000743 28 6 0.000001136 0.000002813 0.000001051 29 6 0.000000762 0.000001783 0.000000612 30 6 -0.000000245 0.000000246 0.000000097 31 6 -0.000000433 -0.000000408 -0.000000006 32 1 -0.000004079 0.000004285 0.000003311 33 1 -0.000003577 0.000001470 0.000001587 34 1 0.000000734 0.000000902 0.000000108 35 1 0.000000280 -0.000002509 -0.000001365 36 1 -0.000000242 -0.000004910 -0.000002308 37 1 -0.000000888 -0.000003429 -0.000001414 38 1 -0.000000533 -0.000002080 -0.000000808 39 1 0.000002389 0.000002146 0.000000372 40 1 0.000002060 0.000000769 -0.000000244 41 1 0.000001467 0.000003145 0.000001019 42 1 0.000000676 0.000002304 0.000000951 43 1 -0.000000838 -0.000000597 -0.000000075 44 1 -0.000002757 -0.000001223 0.000000131 45 1 -0.000002141 -0.000000837 0.000000219 46 1 0.000003443 -0.000000171 -0.000001182 47 1 0.000003529 -0.000002332 -0.000002206 48 1 0.000003174 -0.000000812 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000107 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -4.64D-11 DEPred=-1.26D-11 R= 3.69D+00 Trust test= 3.69D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.31718007D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.568516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964104 7.929965 6.648890 2 9 0 -2.037580 10.789918 2.893206 3 9 0 2.327148 9.578277 -0.075641 4 8 0 1.106926 8.410617 4.411580 5 7 0 1.141243 11.148691 5.065997 6 7 0 2.166180 10.869338 5.895516 7 7 0 2.746613 12.497996 4.439414 8 7 0 -0.478315 7.356338 6.487917 9 7 0 3.707257 4.246977 12.059622 10 6 0 3.101847 11.703126 5.483619 11 6 0 1.508000 12.114930 4.202008 12 6 0 -0.087025 10.386199 5.128822 13 6 0 -0.047948 9.169286 4.169091 14 6 0 -1.327983 8.296893 4.356262 15 6 0 -1.292854 7.067511 3.438578 16 6 0 -1.457404 7.851008 5.789339 17 6 0 -2.195838 7.247692 8.025659 18 6 0 -0.874409 7.014083 7.765976 19 6 0 2.936621 4.718648 11.336180 20 6 0 0.109133 6.433439 8.698341 21 6 0 -0.140594 6.390750 10.075615 22 6 0 0.781082 5.827110 10.943559 23 6 0 1.976451 5.303292 10.438307 24 6 0 2.241948 5.350175 9.065997 25 6 0 1.311243 5.912867 8.205215 26 6 0 0.046135 9.669475 2.732554 27 6 0 1.161519 9.374761 1.949903 28 6 0 1.245202 9.874589 0.659129 29 6 0 0.256638 10.669339 0.100946 30 6 0 -0.860711 10.970339 0.873257 31 6 0 -0.943760 10.468643 2.161009 32 1 0 4.072695 11.744287 5.955840 33 1 0 0.845881 12.498928 3.437779 34 1 0 1.017194 8.018962 5.297476 35 1 0 -2.197833 8.911684 4.109457 36 1 0 -2.752745 7.038268 8.926584 37 1 0 -1.053501 6.817940 10.477062 38 1 0 0.588020 5.797019 12.009903 39 1 0 3.171647 4.944589 8.683162 40 1 0 1.506347 5.947793 7.139662 41 1 0 1.959994 8.766604 2.354918 42 1 0 0.366801 11.039859 -0.911016 43 1 0 -1.666950 11.587350 0.494286 44 1 0 -0.928754 11.038048 4.887263 45 1 0 -0.183413 10.043609 6.160894 46 1 0 -0.398637 6.477200 3.647674 47 1 0 -2.175056 6.444792 3.602915 48 1 0 -1.273712 7.373806 2.390233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810711 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670103 4.225453 4.794531 0.000000 5 N 5.451571 3.867125 5.505362 2.815402 0.000000 6 N 5.960478 5.166408 6.111257 3.060946 1.347826 7 N 7.639436 5.310065 5.393184 4.404090 2.188708 8 N 2.556189 5.209868 7.475823 2.817032 4.361968 9 N 9.345986 12.642642 13.326367 9.087912 10.155238 10 C 7.238119 5.827341 6.001709 3.996197 2.079849 11 C 6.595519 4.004967 5.040228 3.731851 1.347073 12 C 4.076919 2.994267 5.793739 2.417205 1.447061 13 C 4.023591 2.865827 4.881198 1.402895 2.477229 14 C 2.840364 2.976447 5.885889 2.438191 3.838432 15 C 3.720619 3.835148 5.635432 2.917124 5.022883 16 C 1.736435 4.166700 7.190568 2.964316 4.260388 17 C 1.717912 6.238148 9.566613 5.032118 5.925665 18 C 2.540382 6.273260 8.849634 4.138595 5.333641 19 C 8.191568 11.527654 12.418418 8.057822 9.158822 20 C 3.985552 7.568810 9.580833 4.825054 6.040925 21 C 4.699343 8.633553 10.922366 6.141454 7.026904 22 C 6.073927 9.868257 11.742416 7.031886 7.936918 23 C 6.757823 10.155987 11.355245 6.836153 7.982981 24 C 6.292908 9.274077 10.072419 5.684907 7.129820 25 C 4.976888 7.950955 9.112621 4.546665 6.107163 26 C 5.236900 2.371301 3.619019 2.351411 2.971919 27 C 6.417840 3.623081 2.345834 2.644317 3.585706 28 C 7.574764 4.074994 1.341006 4.030288 4.588532 29 C 7.794416 3.615894 2.347043 4.940282 5.065969 30 C 6.857556 2.344731 3.605647 4.789938 4.649592 31 C 5.537847 1.354906 4.061304 3.675031 3.639871 32 H 8.034047 6.901160 6.642086 4.721639 3.120891 33 H 6.760373 3.395824 4.802965 4.210787 2.135761 34 H 4.205350 4.773924 5.746114 0.972757 3.140729 35 H 2.828367 2.243371 6.199584 3.356155 4.131416 36 H 2.455134 7.140588 10.644107 6.096365 6.852945 37 H 4.420623 8.617419 11.419623 6.632808 7.269934 38 H 6.775507 10.720866 12.782129 8.051997 8.784320 39 H 7.120265 9.737942 9.944892 5.875614 7.463063 40 H 4.914753 7.351053 8.118788 3.696954 5.610947 41 H 6.586721 4.512665 2.588674 2.254841 3.700627 42 H 8.827149 4.507286 2.583996 5.982536 6.027959 43 H 7.275866 2.555011 4.507107 5.755972 5.383207 44 H 4.111710 2.295066 6.112466 3.357627 2.080643 45 H 3.526737 3.830496 6.738977 2.718774 2.043213 46 H 4.207071 4.674922 5.559645 2.566784 5.119151 47 H 3.479411 4.404850 6.604569 3.910219 5.938444 48 H 4.615506 3.536425 4.889419 3.290632 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436830 6.405714 0.000000 9 N 9.177514 11.272521 7.630926 0.000000 10 C 1.319218 1.359549 5.720205 9.960145 0.000000 11 C 2.202878 1.318052 5.640481 11.335056 2.086254 12 C 2.428617 3.600622 3.343696 10.006128 3.468297 13 C 3.282238 4.354648 2.974719 10.029515 4.250828 14 C 4.603906 5.853077 2.480027 10.054711 5.700593 15 C 5.696959 6.841719 3.169442 10.357553 6.707050 16 C 4.717197 6.410191 1.300509 8.887024 5.976542 17 C 6.056487 8.053240 2.307887 7.753945 7.374167 18 C 5.254217 7.365536 1.381110 6.861773 6.557964 19 C 8.247750 10.398064 6.490366 1.157463 9.113874 20 C 5.635997 7.865978 2.466336 5.387515 6.860057 21 C 6.546158 8.797794 3.730682 4.830942 7.734416 22 C 7.268101 9.521971 4.876204 3.507837 8.350117 23 C 7.187059 9.399130 5.083941 2.596179 8.171495 24 C 6.365441 8.529437 4.251002 3.510836 7.343898 25 C 5.534639 7.720458 2.869711 4.834514 6.643828 26 C 3.992317 4.266905 4.441667 11.393046 4.587099 27 C 4.337162 4.297067 5.230359 11.618148 4.655460 28 C 5.409018 4.840150 6.579275 12.950017 5.483282 29 C 6.104375 5.325999 7.232532 14.005835 6.175524 30 C 5.864756 5.297546 6.688172 13.827678 6.123258 31 C 4.876354 4.788345 5.350253 12.582671 5.378719 32 H 2.098565 2.150842 6.344202 9.674676 1.080385 33 H 3.230980 2.148501 6.123975 12.272667 3.147721 34 H 3.130889 4.877388 2.023059 8.197007 4.237157 35 H 5.105588 6.117029 3.321583 10.946903 6.145493 36 H 6.932553 8.954679 3.349821 7.703172 8.239610 37 H 6.911638 9.119052 4.066201 5.637300 8.128127 38 H 8.099674 10.338032 5.836169 3.483496 9.153896 39 H 6.624544 8.674330 4.894677 3.489129 7.477952 40 H 5.119070 7.192688 2.519455 5.651795 6.197739 41 H 4.123086 4.345938 5.001588 10.847176 4.440243 42 H 7.042423 6.034631 8.308234 15.017967 6.986541 43 H 6.661960 5.989394 7.432222 14.714624 6.902773 44 H 3.259395 3.979992 4.039799 10.911185 4.128403 45 H 2.504564 4.191964 2.723111 9.139652 3.742410 46 H 5.560752 6.838818 2.974259 9.622532 6.552434 47 H 6.609006 7.846262 3.468874 10.533180 7.683283 48 H 6.028152 6.827846 4.174204 11.317428 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758572 2.549907 1.560318 0.000000 15 C 5.822718 3.914669 2.549685 1.534521 0.000000 16 C 5.430863 2.956588 2.519846 1.506410 2.483348 17 C 7.213094 4.763295 4.814465 3.913882 4.678585 18 C 6.663061 4.352668 4.273818 3.671169 4.347910 19 C 10.375083 8.932796 8.948910 8.928042 9.261627 20 C 7.379240 5.329564 5.293736 4.938767 5.480212 21 C 8.365605 6.359028 6.528083 6.144450 6.770226 22 C 9.247356 7.439762 7.599398 7.344417 7.884449 23 C 9.247123 7.634429 7.638533 7.541367 7.924458 24 C 8.364148 6.803454 6.618830 6.603723 6.863811 25 C 7.384441 5.606250 5.361153 5.240566 5.552958 26 C 3.205713 2.504701 1.524034 2.531523 3.010245 27 C 3.563784 3.561937 2.535710 3.626291 3.682866 28 C 4.200022 4.691986 3.806510 4.772756 4.695397 29 C 4.524860 5.047555 4.346577 5.123206 5.149162 30 C 4.242814 4.364590 3.842772 4.415539 4.690382 31 C 3.589856 3.090098 2.554055 3.111794 3.649897 32 H 3.129051 4.453272 5.177143 6.603825 7.549699 33 H 1.081621 2.862441 3.524240 4.819378 5.837335 34 H 4.268243 2.617548 1.931586 2.542240 3.114013 35 H 4.899240 2.769261 2.166084 1.093398 2.161027 36 H 8.139292 5.721687 5.872896 4.949942 5.678939 37 H 8.602075 6.501555 6.806649 6.302923 7.046973 38 H 10.085910 8.298525 8.558912 8.276391 8.866760 39 H 8.617555 7.270722 6.970703 7.085667 7.207235 40 H 6.831061 5.126574 4.649531 4.615085 4.773606 41 H 3.850627 3.808926 2.735910 3.877731 3.826520 42 H 5.348003 6.092034 5.429415 6.175790 6.119883 43 H 4.909771 5.041612 4.687472 5.084965 5.407194 44 H 2.750822 1.091680 2.187204 2.820510 4.242218 45 H 3.314888 1.091709 2.179466 2.760028 4.183183 46 H 5.977170 4.191799 2.764450 2.162652 1.091702 47 H 6.787804 4.714122 3.502571 2.171484 1.092275 48 H 5.787807 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230058 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455441 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538578 4.937288 3.764349 2.456650 2.420234 25 C 4.154305 3.756809 2.486500 3.724373 1.399727 26 C 3.861526 6.237663 5.764881 10.338664 6.787232 27 C 4.890996 7.260240 6.598827 10.626974 7.436418 28 C 6.141499 8.544420 7.948743 11.976812 8.818225 29 C 6.575617 8.973482 8.566963 12.993210 9.585395 30 C 5.852703 8.172976 7.947436 12.766211 9.097033 31 C 4.503401 6.807081 6.584410 11.502328 7.754235 32 H 6.765156 7.987367 7.079920 8.921789 7.171906 33 H 5.695448 7.607640 7.195570 11.282229 8.062659 34 H 2.528590 4.285022 3.268247 7.144384 3.860614 35 H 2.120205 4.255057 4.326947 9.806614 5.702775 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817169 2.738430 2.724065 4.589791 2.159492 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877626 4.636228 2.672974 3.405275 40 H 3.772190 4.022550 2.682769 4.600788 2.148847 41 H 4.930737 7.192728 6.354897 9.899637 7.007736 42 H 7.641417 10.040509 9.645604 14.019825 10.659514 43 H 6.483961 8.708268 8.626724 13.635197 9.850065 44 H 3.354167 5.081518 4.947952 9.821632 6.066626 45 H 2.562929 3.917187 3.497398 8.054403 4.422392 46 H 2.755915 4.794825 4.180314 8.563269 5.076317 47 H 2.696835 4.495081 4.398506 9.429327 5.583997 48 H 3.437352 5.711764 5.402542 10.237516 6.526008 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789020 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095302 9.064674 7.974362 6.757412 27 C 8.753686 9.675557 9.449550 8.246418 7.150948 28 C 10.135471 11.061961 10.819603 9.598918 8.523087 29 C 10.860853 11.886314 11.773413 10.611648 9.455971 30 C 10.304106 11.426254 11.474106 10.408349 9.168043 31 C 8.939534 10.082266 10.184407 9.166586 7.897630 32 H 7.961451 8.409818 8.122387 7.342300 6.833064 33 H 9.074351 10.042614 10.102612 9.204918 8.143784 34 H 5.179011 6.061206 5.892638 4.777467 3.602367 35 H 6.795761 8.068052 8.396397 7.547402 6.171041 36 H 2.926241 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153972 8.794088 7.535918 6.541457 42 H 11.940591 12.956671 12.818203 11.637416 10.501604 43 H 11.006192 12.180333 12.314517 11.298498 10.026356 44 H 7.009819 8.170442 8.493629 7.737380 6.503374 45 H 5.354461 6.448488 6.740318 6.029122 4.845232 46 H 6.433700 7.419184 7.289157 6.131973 4.900341 47 H 6.785116 7.937590 8.078405 7.110090 5.798137 48 H 7.830418 8.931619 8.923121 7.811579 6.529192 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559461 5.489730 6.288532 7.070897 7.125317 33 H 3.023697 3.474741 3.842851 3.850851 3.438868 34 H 3.200934 3.614591 5.000960 5.882760 5.640113 35 H 2.739617 4.020368 4.968545 5.018161 4.061890 36 H 7.288552 8.333951 9.611405 10.006645 9.159534 37 H 8.325735 9.173663 10.536553 11.145112 10.464830 38 H 10.067709 10.692649 12.078846 12.871385 12.364746 39 H 8.216028 8.306854 9.612554 10.720283 10.656651 40 H 5.950272 6.228693 7.581901 8.567280 8.372381 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970371 4.894572 4.944687 4.015154 45 H 3.456325 4.470866 5.686732 6.108040 5.410792 46 H 3.350506 3.703022 4.814131 5.530162 5.300868 47 H 4.011209 4.738132 5.668116 6.001976 5.446018 48 H 2.670070 3.182461 3.949122 4.294571 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418164 0.000000 33 H 2.992493 4.162024 0.000000 34 H 4.436632 4.862878 4.853651 0.000000 35 H 2.791643 7.124064 4.752228 3.541855 0.000000 36 H 7.798263 8.806734 8.537910 5.323967 5.198300 37 H 9.082754 8.425451 9.242987 5.705992 6.799975 38 H 11.007775 9.174128 10.884089 7.083635 8.937513 39 H 9.486318 7.381468 9.486373 5.055325 8.092461 40 H 7.157380 6.448792 7.553644 2.814722 5.629186 41 H 3.371398 5.128035 4.042781 3.179070 4.515194 42 H 3.388392 7.834768 4.611986 6.934999 6.025913 43 H 2.133653 7.924439 3.976109 6.558098 4.528851 44 H 2.785122 5.162860 2.717445 3.615227 2.595567 45 H 4.093636 4.587898 3.808333 2.507218 3.089908 46 H 4.294060 7.284412 6.152568 2.665231 3.062199 47 H 4.448208 8.523808 6.768005 3.942081 2.518463 48 H 3.120806 7.771662 5.644192 3.757198 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288177 4.957761 4.297554 0.000000 40 H 4.745745 4.295139 4.958357 2.482345 0.000000 41 H 8.269453 8.879621 10.194090 7.491500 5.571827 42 H 11.068996 12.228254 13.945840 11.707593 9.593806 43 H 9.642445 11.080587 13.085192 11.601551 9.275529 44 H 5.970033 7.005050 8.972234 8.267550 6.075666 45 H 4.825203 5.458141 7.269081 6.604413 4.537509 46 H 5.807196 6.869170 8.447663 6.360186 4.012881 47 H 5.387708 6.975029 8.873085 7.526404 5.129163 48 H 6.709994 8.108902 9.924230 8.078568 5.685008 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462856 5.941255 4.488308 0.000000 45 H 4.550866 7.162902 6.057595 1.779488 0.000000 46 H 3.532100 6.495029 6.137272 4.755937 4.368280 47 H 4.903768 6.924684 6.030559 4.929586 4.843695 48 H 3.521078 5.198988 4.637155 4.447564 4.747050 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2236505646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000045 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3500 3324. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 -0.000004107 -0.000002043 2 9 -0.000001117 -0.000001968 -0.000000645 3 9 0.000002038 0.000004327 0.000001520 4 8 0.000000814 0.000001525 0.000000071 5 7 -0.000002897 0.000001179 0.000001422 6 7 -0.000003328 0.000002078 0.000001893 7 7 -0.000004452 0.000003949 0.000003267 8 7 0.000000881 -0.000001279 -0.000000750 9 7 0.000001370 0.000001649 0.000000682 10 6 -0.000003600 0.000002818 0.000002331 11 6 -0.000002984 0.000001426 0.000001372 12 6 -0.000002313 -0.000000113 0.000000796 13 6 0.000000362 -0.000000155 -0.000000074 14 6 0.000000372 -0.000001551 -0.000001149 15 6 0.000002936 -0.000001289 -0.000001631 16 6 0.000000790 -0.000002309 -0.000001412 17 6 0.000000043 -0.000004190 -0.000002160 18 6 0.000000479 -0.000002139 -0.000001147 19 6 0.000000921 0.000001046 -0.000000368 20 6 0.000000525 -0.000001452 -0.000000924 21 6 -0.000000221 -0.000002202 -0.000000839 22 6 -0.000000018 -0.000001496 -0.000000557 23 6 0.000000945 0.000000161 -0.000000148 24 6 0.000001923 0.000000825 0.000000023 25 6 0.000001553 0.000000144 -0.000000427 26 6 0.000000254 0.000000797 0.000000503 27 6 0.000000838 0.000002335 0.000000861 28 6 0.000001360 0.000002758 0.000000930 29 6 0.000000265 0.000001845 0.000000919 30 6 -0.000000291 0.000000234 0.000000176 31 6 -0.000000282 -0.000000230 0.000000015 32 1 -0.000004164 0.000004281 0.000003332 33 1 -0.000003598 0.000001165 0.000001836 34 1 0.000000702 0.000000810 0.000000342 35 1 0.000000349 -0.000002585 -0.000001247 36 1 -0.000000247 -0.000004913 -0.000002344 37 1 -0.000000841 -0.000003478 -0.000001422 38 1 -0.000000582 -0.000002027 -0.000000858 39 1 0.000002374 0.000002269 0.000000332 40 1 0.000002129 0.000000808 -0.000000228 41 1 0.000001584 0.000002923 0.000001059 42 1 0.000000720 0.000002356 0.000000869 43 1 -0.000000683 -0.000000585 -0.000000059 44 1 -0.000002500 -0.000001380 0.000000260 45 1 -0.000002313 -0.000000934 0.000000225 46 1 0.000003482 -0.000000272 -0.000001133 47 1 0.000003574 -0.000002266 -0.000002195 48 1 0.000003082 -0.000000787 -0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000842 RMS 0.000000123 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 2.46D-11 DEPred=-4.57D-11 R=-5.38D-01 Trust test=-5.38D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.54547587D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584594D-03 Quartic linear search produced a step of -0.69053. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58291 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 -0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 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3.13856 D100 0.00384 -0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 -0.00000 0.00000 -3.10694 D102 0.02440 0.00000 0.00000 -0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 -0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 -0.00000 0.00000 -0.00000 -0.02408 D106 3.10447 -0.00000 -0.00000 0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 0.00000 -0.00000 -3.12967 D108 -0.00112 0.00000 -0.00000 0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 -0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.287522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929910 6.648874 2 9 0 -2.037572 10.789934 2.893220 3 9 0 2.327142 9.578273 -0.075640 4 8 0 1.106917 8.410597 4.411573 5 7 0 1.141262 11.148671 5.065995 6 7 0 2.166199 10.869316 5.895513 7 7 0 2.746636 12.497968 4.439405 8 7 0 -0.478320 7.356346 6.487919 9 7 0 3.707277 4.247046 12.059639 10 6 0 3.101869 11.703098 5.483610 11 6 0 1.508023 12.114904 4.202000 12 6 0 -0.087012 10.386187 5.128829 13 6 0 -0.047951 9.169278 4.169092 14 6 0 -1.327996 8.296899 4.356263 15 6 0 -1.292890 7.067527 3.438565 16 6 0 -1.457413 7.850999 5.789336 17 6 0 -2.195856 7.247639 8.025642 18 6 0 -0.874419 7.014066 7.765970 19 6 0 2.936637 4.718701 11.336191 20 6 0 0.109130 6.433438 8.698339 21 6 0 -0.140610 6.390731 10.075611 22 6 0 0.781072 5.827108 10.943559 23 6 0 1.976460 5.303325 10.438314 24 6 0 2.241969 5.350225 9.066006 25 6 0 1.311257 5.912900 8.205220 26 6 0 0.046133 9.669474 2.732558 27 6 0 1.161513 9.374755 1.949904 28 6 0 1.245200 9.874591 0.659134 29 6 0 0.256642 10.669353 0.100957 30 6 0 -0.860703 10.970359 0.873271 31 6 0 -0.943755 10.468655 2.161020 32 1 0 4.072718 11.744257 5.955830 33 1 0 0.845903 12.498901 3.437770 34 1 0 1.017189 8.018949 5.297472 35 1 0 -2.197839 8.911703 4.109472 36 1 0 -2.752767 7.038191 8.926559 37 1 0 -1.053531 6.817894 10.477053 38 1 0 0.588001 5.797004 12.009900 39 1 0 3.171682 4.944667 8.683177 40 1 0 1.506371 5.947840 7.139669 41 1 0 1.959983 8.766588 2.354915 42 1 0 0.366808 11.039879 -0.911003 43 1 0 -1.666937 11.587380 0.494305 44 1 0 -0.928738 11.038043 4.887280 45 1 0 -0.183392 10.043594 6.160900 46 1 0 -0.398675 6.477205 3.647642 47 1 0 -2.175095 6.444813 3.602907 48 1 0 -1.273760 7.373833 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810735 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670112 4.225452 4.794528 0.000000 5 N 5.451617 3.867121 5.505349 2.815404 0.000000 6 N 5.960527 5.166406 6.111248 3.060957 1.347826 7 N 7.639482 5.310057 5.393164 4.404096 2.188708 8 N 2.556190 5.209861 7.475820 2.817025 4.361954 9 N 9.345987 12.642623 13.326355 9.087901 10.155192 10 C 7.238167 5.827336 6.001695 3.996206 2.079849 11 C 6.595564 4.004958 5.040204 3.731849 1.347073 12 C 4.076961 2.994269 5.793735 2.417205 1.447061 13 C 4.023608 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976444 5.885891 2.438193 3.838432 15 C 3.720593 3.835136 5.635434 2.917131 5.022883 16 C 1.736436 4.166703 7.190569 2.964316 4.260396 17 C 1.717912 6.238162 9.566616 5.032124 5.925700 18 C 2.540383 6.273261 8.849633 4.138595 5.333647 19 C 8.191569 11.527636 12.418406 8.057810 9.158780 20 C 3.985552 7.568804 9.580829 4.825049 6.040914 21 C 4.699344 8.633550 10.922367 6.141457 7.026908 22 C 6.073927 9.868250 11.742415 7.031886 7.936909 23 C 6.757824 10.155973 11.355236 6.836143 7.982947 24 C 6.292910 9.274060 10.072404 5.684889 7.129770 25 C 4.976890 7.950941 9.112608 4.546647 6.107121 26 C 5.236913 2.371300 3.619019 2.351409 2.971911 27 C 6.417849 3.623081 2.345834 2.644314 3.585695 28 C 7.574773 4.074994 1.341005 4.030286 4.588519 29 C 7.794427 3.615893 2.347043 4.940279 5.065955 30 C 6.857572 2.344731 3.605647 4.789937 4.649580 31 C 5.537865 1.354906 4.061304 3.675030 3.639862 32 H 8.034096 6.901156 6.642074 4.721652 3.120891 33 H 6.760412 3.395811 4.802935 4.210778 2.135760 34 H 4.205362 4.773924 5.746112 0.972757 3.140722 35 H 2.828369 2.243369 6.199591 3.356156 4.131412 36 H 2.455134 7.140607 10.644110 6.096372 6.852989 37 H 4.420622 8.617422 11.419631 6.632818 7.269958 38 H 6.775507 10.720860 12.782132 8.052001 8.784319 39 H 7.120266 9.737920 9.944869 5.875587 7.462994 40 H 4.914755 7.351037 8.118768 3.696924 5.610889 41 H 6.586725 4.512665 2.588674 2.254838 3.700619 42 H 8.827160 4.507285 2.583996 5.982533 6.027945 43 H 7.275885 2.555011 4.507107 5.755971 5.383195 44 H 4.111752 2.295070 6.112467 3.357627 2.080644 45 H 3.526790 3.830501 6.738971 2.718772 2.043213 46 H 4.207051 4.674908 5.559634 2.566788 5.119153 47 H 3.479367 4.404843 6.604575 3.910223 5.938445 48 H 4.615481 3.536405 4.889431 3.290646 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405703 0.000000 9 N 9.177463 11.272467 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960090 0.000000 11 C 2.202878 1.318052 5.640466 11.335007 2.086254 12 C 2.428616 3.600623 3.343679 10.006089 3.468297 13 C 3.282243 4.354648 2.974710 10.029498 4.250832 14 C 4.603913 5.853078 2.480029 10.054714 5.700597 15 C 5.696971 6.841720 3.169463 10.357591 6.707058 16 C 4.717210 6.410200 1.300509 8.887025 5.976553 17 C 6.056527 8.053278 2.307886 7.753945 7.374208 18 C 5.254228 7.365545 1.381110 6.861773 6.557976 19 C 8.247704 10.398017 6.490366 1.157463 9.113825 20 C 5.635990 7.865970 2.466337 5.387514 6.860050 21 C 6.546167 8.797804 3.730683 4.830941 7.734428 22 C 7.268095 9.521966 4.876204 3.507835 8.350113 23 C 7.187023 9.399094 5.083942 2.596179 8.171458 24 C 6.365385 8.529382 4.251003 3.510836 7.343839 25 C 5.534594 7.720414 2.869712 4.834514 6.643782 26 C 3.992315 4.266898 4.441660 11.393030 4.587094 27 C 4.337157 4.297056 5.230354 11.618135 4.655453 28 C 5.409009 4.840131 6.579271 12.950004 5.483268 29 C 6.104365 5.325977 7.232528 14.005820 6.175508 30 C 5.864747 5.297527 6.688167 13.827661 6.123244 31 C 4.876349 4.788333 5.350247 12.582653 5.378711 32 H 2.098565 2.150842 6.344196 9.674616 1.080385 33 H 3.230979 2.148501 6.123957 12.272619 3.147721 34 H 3.130889 4.877385 2.023055 8.196994 4.237156 35 H 5.105587 6.117024 3.321580 10.946898 6.145491 36 H 6.932603 8.954728 3.349821 7.703171 8.239661 37 H 6.911670 9.119084 4.066201 5.637298 8.128163 38 H 8.099678 10.338038 5.836169 3.483493 9.153903 39 H 6.624465 8.674251 4.894678 3.489131 7.477867 40 H 5.119006 7.192626 2.519458 5.651795 6.197672 41 H 4.123084 4.345931 5.001582 10.847164 4.440240 42 H 7.042411 6.034606 8.308231 15.017952 6.986523 43 H 6.661951 5.989374 7.432218 14.714606 6.902758 44 H 3.259392 3.979993 4.039779 10.911141 4.128402 45 H 2.504561 4.191964 2.723091 9.139606 3.742408 46 H 5.560768 6.838819 2.974290 9.622585 6.552446 47 H 6.609016 7.846263 3.468894 10.533224 7.683290 48 H 6.028165 6.827846 4.174223 11.317470 6.888955 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550320 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956594 2.519848 1.506411 2.483349 17 C 7.213129 4.763322 4.814475 3.913882 4.678575 18 C 6.663066 4.352668 4.273818 3.671171 4.347920 19 C 10.375039 8.932760 8.948895 8.928045 9.261662 20 C 7.379229 5.329550 5.293730 4.938769 5.480233 21 C 8.365611 6.359024 6.528083 6.144452 6.770241 22 C 9.247348 7.439748 7.599393 7.344419 7.884471 23 C 9.247089 7.634398 7.638519 7.541370 7.924490 24 C 8.364096 6.803413 6.618811 6.603727 6.863850 25 C 7.384398 5.606214 5.361135 5.240570 5.552994 26 C 3.205699 2.504700 1.524033 2.531524 3.010242 27 C 3.563765 3.561934 2.535709 3.626292 3.682867 28 C 4.199998 4.691982 3.806509 4.772758 4.695396 29 C 4.524834 5.047552 4.346576 5.123207 5.149158 30 C 4.242792 4.364588 3.842772 4.415539 4.690375 31 C 3.589840 3.090097 2.554055 3.111793 3.649889 32 H 3.129051 4.453272 5.177148 6.603832 7.549713 33 H 1.081621 2.862441 3.524230 4.819366 5.837316 34 H 4.268235 2.617541 1.931585 2.542248 3.114033 35 H 4.899232 2.769257 2.166084 1.093398 2.161027 36 H 8.139336 5.721720 5.872908 4.949942 5.678924 37 H 8.602102 6.501567 6.806656 6.302924 7.046979 38 H 10.085911 8.298517 8.558910 8.276393 8.866779 39 H 8.617483 7.270669 6.970677 7.085672 7.207280 40 H 6.831001 5.126527 4.649506 4.615091 4.773650 41 H 3.850612 3.808923 2.735909 3.877733 3.826524 42 H 5.347977 6.092031 5.429414 6.175791 6.119879 43 H 4.909751 5.041611 4.687472 5.084965 5.407185 44 H 2.750825 1.091680 2.187205 2.820507 4.242214 45 H 3.314890 1.091709 2.179466 2.760032 4.183189 46 H 5.977161 4.191801 2.764448 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724373 1.399728 26 C 3.861528 6.237671 5.764880 10.338650 6.787227 27 C 4.890997 7.260244 6.598825 10.626961 7.436413 28 C 6.141500 8.544424 7.948743 11.976799 8.818221 29 C 6.575619 8.973489 8.566963 12.993195 9.585391 30 C 5.852706 8.172986 7.947436 12.766195 9.097028 31 C 4.503403 6.807091 6.584410 11.502312 7.754230 32 H 6.765170 7.987410 7.079934 8.921738 7.171903 33 H 5.695447 7.607669 7.195570 11.282187 8.062646 34 H 2.528595 4.285030 3.268249 7.144371 3.860610 35 H 2.120205 4.255056 4.326945 9.806610 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738431 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877627 4.636229 2.672974 3.405275 40 H 3.772192 4.022550 2.682770 4.600787 2.148847 41 H 4.930736 7.192729 6.354895 9.899625 7.007730 42 H 7.641419 10.040516 9.645604 14.019811 10.659510 43 H 6.483964 8.708280 8.626726 13.635180 9.850061 44 H 3.354169 5.081542 4.947948 9.821592 6.066608 45 H 2.562940 3.917224 3.497400 8.054360 4.422374 46 H 2.755920 4.794822 4.180333 8.563319 5.076350 47 H 2.696831 4.495058 4.398512 9.429367 5.584017 48 H 3.437352 5.711754 5.402551 10.237554 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064662 7.974344 6.757397 27 C 8.753687 9.675555 9.449539 8.246401 7.150933 28 C 10.135472 11.061958 10.819592 9.598903 8.523073 29 C 10.860853 11.886310 11.773401 10.611632 9.455958 30 C 10.304105 11.426248 11.474094 10.408332 9.168030 31 C 8.939533 10.082260 10.184394 9.166569 7.897616 32 H 7.961467 8.409817 8.122350 7.342239 6.833018 33 H 9.074352 10.042603 10.102578 9.204868 8.143742 34 H 5.179015 6.061205 5.892628 4.777448 3.602348 35 H 6.795756 8.068047 8.396393 7.547400 6.171040 36 H 2.926241 4.245354 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346636 9.153971 8.794078 7.535900 6.541441 42 H 11.940592 12.956667 12.818191 11.637401 10.501591 43 H 11.006191 12.180327 12.314504 11.298482 10.026344 44 H 7.009809 8.170422 8.493594 7.737338 6.503337 45 H 5.354456 6.448470 6.740281 6.029073 4.845189 46 H 6.433728 7.419220 7.289204 6.132027 4.900390 47 H 6.785127 7.937610 8.078440 7.110136 5.798178 48 H 7.830434 8.931642 8.923155 7.811620 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559459 5.489726 6.288521 7.070883 7.125305 33 H 3.023675 3.474714 3.842819 3.850817 3.438837 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739620 4.020373 4.968551 5.018167 4.061895 36 H 7.288562 8.333957 9.611411 10.006654 9.159547 37 H 8.325741 9.173670 10.536560 11.145118 10.464835 38 H 10.067707 10.692649 12.078846 12.871384 12.364743 39 H 8.216005 8.306830 9.612531 10.720261 10.656629 40 H 5.950251 6.228671 7.581881 8.567262 8.372365 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970372 4.894573 4.944689 4.015156 45 H 3.456324 4.470861 5.686727 6.108037 5.410792 46 H 3.350495 3.703012 4.814118 5.530146 5.300852 47 H 4.011209 4.738135 5.668120 6.001977 5.446017 48 H 2.670071 3.182471 3.949129 4.294569 3.925145 31 32 33 34 35 31 C 0.000000 32 H 6.418157 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862881 4.853638 0.000000 35 H 2.791647 7.124064 4.752214 3.541859 0.000000 36 H 7.798277 8.806789 8.537949 5.323976 5.198300 37 H 9.082759 8.425493 9.243007 5.706003 6.799968 38 H 11.007772 9.174139 10.884087 7.083638 8.937507 39 H 9.486295 7.381376 9.486305 5.055299 8.092461 40 H 7.157362 6.448726 7.553587 2.814690 5.629188 41 H 3.371398 5.128036 4.042760 3.179068 4.515199 42 H 3.388392 7.834750 4.611952 6.934997 6.025920 43 H 2.133653 7.924424 3.976081 6.558098 4.528856 44 H 2.785125 5.162857 2.717450 3.615221 2.595559 45 H 4.093637 4.587895 3.808335 2.507208 3.089908 46 H 4.294046 7.284430 6.152547 2.665255 3.062199 47 H 4.448206 8.523820 6.767989 3.942097 2.518466 48 H 3.120795 7.771678 5.644169 3.757222 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879629 10.194092 7.491475 5.571802 42 H 11.069005 12.228260 13.945838 11.707571 9.593789 43 H 9.642461 11.080592 13.085188 11.601530 9.275514 44 H 5.970065 7.005054 8.972219 8.267497 6.075622 45 H 4.825247 5.458155 7.269070 6.604352 4.537454 46 H 5.807187 6.869189 8.447696 6.360247 4.012939 47 H 5.387678 6.975026 8.873100 7.526461 5.129217 48 H 6.709978 8.108908 9.924250 8.078618 5.685052 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941257 4.488311 0.000000 45 H 4.550860 7.162898 6.057597 1.779488 0.000000 46 H 3.532093 6.495013 6.137256 4.755934 4.368288 47 H 4.903773 6.924686 6.030557 4.929582 4.843700 48 H 3.521094 5.198986 4.637141 4.447558 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240701189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000026 0.000008 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000039 -0.000015 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 -0.000004232 -0.000002102 2 9 -0.000001115 -0.000001886 -0.000000555 3 9 0.000002051 0.000004326 0.000001475 4 8 0.000000845 0.000001377 0.000000307 5 7 -0.000003060 0.000001290 0.000001228 6 7 -0.000002916 0.000001888 0.000001962 7 7 -0.000004147 0.000003090 0.000002804 8 7 0.000000816 -0.000001443 -0.000000844 9 7 0.000001317 0.000001711 0.000000508 10 6 -0.000003667 0.000003435 0.000002745 11 6 -0.000003617 0.000001837 0.000001993 12 6 -0.000002110 -0.000000508 0.000000420 13 6 -0.000000116 0.000000045 0.000000017 14 6 0.000000959 -0.000001469 -0.000000997 15 6 0.000002938 -0.000001214 -0.000001491 16 6 0.000000590 -0.000002194 -0.000001323 17 6 0.000000065 -0.000003995 -0.000001970 18 6 0.000000418 -0.000002280 -0.000001162 19 6 0.000000956 0.000000948 -0.000000092 20 6 0.000000582 -0.000001439 -0.000000889 21 6 -0.000000165 -0.000002223 -0.000001041 22 6 0.000000171 -0.000001523 -0.000000705 23 6 0.000000933 0.000000201 -0.000000133 24 6 0.000001731 0.000000939 0.000000081 25 6 0.000001485 0.000000132 -0.000000369 26 6 0.000000163 0.000000669 0.000000236 27 6 0.000001006 0.000002234 0.000000786 28 6 0.000001056 0.000002844 0.000001042 29 6 0.000000573 0.000001845 0.000000748 30 6 -0.000000252 0.000000232 0.000000224 31 6 -0.000000421 -0.000000307 -0.000000056 32 1 -0.000004116 0.000004234 0.000003333 33 1 -0.000003512 0.000001316 0.000001823 34 1 0.000000606 0.000000792 0.000000263 35 1 0.000000317 -0.000002577 -0.000001349 36 1 -0.000000246 -0.000004903 -0.000002319 37 1 -0.000000890 -0.000003440 -0.000001431 38 1 -0.000000560 -0.000002028 -0.000000869 39 1 0.000002361 0.000002238 0.000000355 40 1 0.000002093 0.000000792 -0.000000270 41 1 0.000001517 0.000003019 0.000001011 42 1 0.000000704 0.000002347 0.000000925 43 1 -0.000000732 -0.000000585 -0.000000049 44 1 -0.000002579 -0.000001295 0.000000138 45 1 -0.000002266 -0.000000864 0.000000264 46 1 0.000003502 -0.000000248 -0.000001138 47 1 0.000003533 -0.000002315 -0.000002213 48 1 0.000003146 -0.000000809 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000056 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.82D-12 DEPred=-3.29D-11 R=-5.53D-02 Trust test=-5.53D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.60190454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 -0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16387 0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 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2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16886 0.00000 0.00000 0.00000 0.00000 1.16886 D6 -0.95556 0.00000 0.00000 0.00000 0.00000 -0.95555 D7 -3.05166 -0.00000 0.00000 0.00000 0.00000 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 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 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.817334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929919 6.648873 2 9 0 -2.037569 10.789939 2.893228 3 9 0 2.327137 9.578282 -0.075644 4 8 0 1.106918 8.410592 4.411568 5 7 0 1.141261 11.148665 5.065996 6 7 0 2.166201 10.869307 5.895510 7 7 0 2.746633 12.497963 4.439404 8 7 0 -0.478322 7.356335 6.487914 9 7 0 3.707280 4.247068 12.059648 10 6 0 3.101870 11.703091 5.483607 11 6 0 1.508019 12.114899 4.202003 12 6 0 -0.087012 10.386180 5.128831 13 6 0 -0.047950 9.169273 4.169090 14 6 0 -1.327994 8.296892 4.356259 15 6 0 -1.292882 7.067519 3.438563 16 6 0 -1.457413 7.850995 5.789332 17 6 0 -2.195855 7.247644 8.025641 18 6 0 -0.874420 7.014062 7.765968 19 6 0 2.936638 4.718713 11.336196 20 6 0 0.109127 6.433433 8.698338 21 6 0 -0.140610 6.390737 10.075610 22 6 0 0.781073 5.827118 10.943560 23 6 0 1.976459 5.303329 10.438316 24 6 0 2.241965 5.350219 9.066007 25 6 0 1.311252 5.912889 8.205219 26 6 0 0.046132 9.669475 2.732558 27 6 0 1.161510 9.374756 1.949900 28 6 0 1.245196 9.874599 0.659133 29 6 0 0.256640 10.669367 0.100962 30 6 0 -0.860703 10.970372 0.873278 31 6 0 -0.943754 10.468661 2.161025 32 1 0 4.072719 11.744249 5.955824 33 1 0 0.845897 12.498898 3.437776 34 1 0 1.017189 8.018938 5.297465 35 1 0 -2.197838 8.911694 4.109464 36 1 0 -2.752766 7.038204 8.926560 37 1 0 -1.053529 6.817905 10.477051 38 1 0 0.588005 5.797023 12.009902 39 1 0 3.171677 4.944657 8.683179 40 1 0 1.506364 5.947822 7.139668 41 1 0 1.959980 8.766585 2.354906 42 1 0 0.366806 11.039898 -0.910997 43 1 0 -1.666935 11.587397 0.494317 44 1 0 -0.928738 11.038035 4.887284 45 1 0 -0.183392 10.043584 6.160901 46 1 0 -0.398669 6.477196 3.647646 47 1 0 -2.175089 6.444806 3.602899 48 1 0 -1.273745 7.373823 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810726 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451604 3.867114 5.505349 2.815403 0.000000 6 N 5.960517 5.166399 6.111246 3.060954 1.347826 7 N 7.639469 5.310047 5.393160 4.404093 2.188708 8 N 2.556190 5.209861 7.475824 2.817030 4.361957 9 N 9.345987 12.642614 13.326362 9.087900 10.155178 10 C 7.238157 5.827327 6.001691 3.996204 2.079849 11 C 6.595549 4.004948 5.040203 3.731848 1.347073 12 C 4.076947 2.994264 5.793736 2.417205 1.447061 13 C 4.023602 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976448 5.885891 2.438193 3.838431 15 C 3.720600 3.835148 5.635435 2.917127 5.022882 16 C 1.736436 4.166701 7.190570 2.964318 4.260393 17 C 1.717912 6.238154 9.566617 5.032125 5.925690 18 C 2.540383 6.273257 8.849636 4.138598 5.333644 19 C 8.191569 11.527629 12.418413 8.057811 9.158769 20 C 3.985552 7.568801 9.580835 4.825053 6.040911 21 C 4.699343 8.633542 10.922370 6.141458 7.026898 22 C 6.073927 9.868241 11.742419 7.031886 7.936898 23 C 6.757824 10.155967 11.355243 6.836145 7.982939 24 C 6.292911 9.274058 10.072416 5.684894 7.129769 25 C 4.976891 7.950941 9.112619 4.546654 6.107124 26 C 5.236908 2.371300 3.619019 2.351410 2.971909 27 C 6.417845 3.623081 2.345834 2.644315 3.585696 28 C 7.574769 4.074994 1.341006 4.030286 4.588518 29 C 7.794423 3.615893 2.347044 4.940280 5.065950 30 C 6.857566 2.344731 3.605647 4.789937 4.649573 31 C 5.537858 1.354906 4.061305 3.675030 3.639856 32 H 8.034087 6.901147 6.642069 4.721649 3.120891 33 H 6.760396 3.395799 4.802936 4.210777 2.135760 34 H 4.205361 4.773923 5.746113 0.972757 3.140726 35 H 2.828369 2.243373 6.199587 3.356156 4.131413 36 H 2.455134 7.140596 10.644111 6.096373 6.852976 37 H 4.420620 8.617410 11.419630 6.632817 7.269944 38 H 6.775506 10.720849 12.782133 8.051999 8.784304 39 H 7.120268 9.737920 9.944883 5.875593 7.462996 40 H 4.914757 7.351041 8.118783 3.696934 5.610898 41 H 6.586724 4.512665 2.588674 2.254840 3.700623 42 H 8.827156 4.507285 2.583996 5.982534 6.027940 43 H 7.275878 2.555011 4.507107 5.755971 5.383187 44 H 4.111735 2.295063 6.112467 3.357627 2.080643 45 H 3.526776 3.830497 6.738973 2.718773 2.043214 46 H 4.207055 4.674921 5.559644 2.566786 5.119152 47 H 3.479381 4.404852 6.604574 3.910221 5.938444 48 H 4.615489 3.536423 4.889426 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436825 6.405706 0.000000 9 N 9.177449 11.272454 7.630925 0.000000 10 C 1.319218 1.359549 5.720201 9.960076 0.000000 11 C 2.202878 1.318052 5.640468 11.334994 2.086254 12 C 2.428617 3.600622 3.343679 10.006076 3.468298 13 C 3.282241 4.354646 2.974712 10.029494 4.250830 14 C 4.603913 5.853076 2.480029 10.054713 5.700596 15 C 5.696968 6.841717 3.169458 10.357590 6.707055 16 C 4.717209 6.410197 1.300509 8.887024 5.976552 17 C 6.056520 8.053268 2.307886 7.753946 7.374201 18 C 5.254227 7.365542 1.381110 6.861773 6.557975 19 C 8.247693 10.398008 6.490365 1.157463 9.113815 20 C 5.635989 7.865969 2.466337 5.387514 6.860051 21 C 6.546159 8.797795 3.730682 4.830940 7.734421 22 C 7.268085 9.521956 4.876203 3.507834 8.350104 23 C 7.187016 9.399088 5.083941 2.596179 8.171453 24 C 6.365385 8.529384 4.251003 3.510837 7.343841 25 C 5.534598 7.720419 2.869712 4.834514 6.643788 26 C 3.992312 4.266892 4.441663 11.393029 4.587090 27 C 4.337156 4.297053 5.230358 11.618138 4.655451 28 C 5.409006 4.840125 6.579275 12.950008 5.483263 29 C 6.104358 5.325966 7.232532 14.005821 6.175499 30 C 5.864740 5.297515 6.688169 13.827658 6.123234 31 C 4.876343 4.788323 5.350249 12.582649 5.378703 32 H 2.098565 2.150842 6.344201 9.674602 1.080385 33 H 3.230979 2.148501 6.123957 12.272607 3.147721 34 H 3.130893 4.877387 2.023058 8.196994 4.237160 35 H 5.105590 6.117024 3.321581 10.946898 6.145492 36 H 6.932593 8.954715 3.349821 7.703173 8.239651 37 H 6.911659 9.119071 4.066200 5.637297 8.128152 38 H 8.099664 10.338023 5.836168 3.483492 9.153889 39 H 6.624466 8.674256 4.894678 3.489132 7.477871 40 H 5.119016 7.192638 2.519458 5.651796 6.197685 41 H 4.123087 4.345934 5.001587 10.847170 4.440242 42 H 7.042404 6.034594 8.308234 15.017953 6.986512 43 H 6.661942 5.989359 7.432220 14.714601 6.902746 44 H 3.259393 3.979992 4.039779 10.911128 4.128402 45 H 2.504563 4.191965 2.723092 9.139592 3.742410 46 H 5.560763 6.838818 2.974282 9.622581 6.552442 47 H 6.609014 7.846260 3.468892 10.533229 7.683288 48 H 6.028158 6.827840 4.174218 11.317466 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758565 2.549907 1.560318 0.000000 15 C 5.822709 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956590 2.519847 1.506411 2.483349 17 C 7.213118 4.763311 4.814472 3.913882 4.678578 18 C 6.663062 4.352663 4.273817 3.671171 4.347919 19 C 10.375029 8.932750 8.948891 8.928044 9.261659 20 C 7.379226 5.329545 5.293730 4.938769 5.480230 21 C 8.365600 6.359014 6.528080 6.144451 6.770240 22 C 9.247336 7.439737 7.599390 7.344418 7.884469 23 C 9.247082 7.634390 7.638518 7.541369 7.924487 24 C 8.364096 6.803410 6.618813 6.603727 6.863847 25 C 7.384402 5.606214 5.361139 5.240571 5.552990 26 C 3.205695 2.504699 1.524033 2.531524 3.010246 27 C 3.563765 3.561936 2.535709 3.626291 3.682867 28 C 4.199995 4.691982 3.806509 4.772757 4.695399 29 C 4.524826 5.047550 4.346576 5.123208 5.149166 30 C 4.242782 4.364585 3.842772 4.415542 4.690386 31 C 3.589831 3.090094 2.554055 3.111796 3.649899 32 H 3.129051 4.453273 5.177146 6.603831 7.549708 33 H 1.081621 2.862440 3.524228 4.819364 5.837316 34 H 4.268237 2.617542 1.931585 2.542244 3.114024 35 H 4.899231 2.769260 2.166084 1.093398 2.161027 36 H 8.139322 5.721707 5.872904 4.949942 5.678929 37 H 8.602087 6.501553 6.806651 6.302922 7.046979 38 H 10.085895 8.298503 8.558905 8.276391 8.866778 39 H 8.617486 7.270668 6.970680 7.085672 7.207276 40 H 6.831012 5.126532 4.649513 4.615093 4.773644 41 H 3.850616 3.808926 2.735910 3.877730 3.826519 42 H 5.347968 6.092029 5.429414 6.175792 6.119888 43 H 4.909738 5.041607 4.687472 5.084968 5.407199 44 H 2.750824 1.091679 2.187204 2.820507 4.242216 45 H 3.314890 1.091709 2.179467 2.760032 4.183187 46 H 5.977162 4.191800 2.764450 2.162653 1.091702 47 H 6.787795 4.714123 3.502572 2.171484 1.092275 48 H 5.787795 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237668 5.764881 10.338649 6.787228 27 C 4.890997 7.260244 6.598828 10.626964 7.436417 28 C 6.141500 8.544424 7.948745 11.976803 8.818225 29 C 6.575619 8.973487 8.566964 12.993197 9.585394 30 C 5.852706 8.172981 7.947436 12.766193 9.097029 31 C 4.503403 6.807086 6.584409 11.502308 7.754229 32 H 6.765169 7.987404 7.079935 8.921728 7.171904 33 H 5.695442 7.607656 7.195565 11.282177 8.062642 34 H 2.528595 4.285031 3.268251 7.144372 3.860614 35 H 2.120205 4.255056 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817167 2.738430 2.724065 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354899 9.899631 7.007737 42 H 7.641419 10.040514 9.645606 14.019812 10.659513 43 H 6.483964 8.708275 8.626724 13.635176 9.850060 44 H 3.354164 5.081529 4.947942 9.821580 6.066602 45 H 2.562936 3.917211 3.497393 8.054347 4.422368 46 H 2.755917 4.794821 4.180327 8.563313 5.076343 47 H 2.696834 4.495067 4.398514 9.429370 5.584018 48 H 3.437352 5.711757 5.402550 10.237549 6.526026 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043967 9.095295 9.064662 7.974348 6.757403 27 C 8.753688 9.675556 9.449543 8.246409 7.150941 28 C 10.135472 11.061960 10.819597 9.598911 8.523082 29 C 10.860851 11.886309 11.773404 10.611639 9.455965 30 C 10.304101 11.426244 11.474093 10.408336 9.168035 31 C 8.939528 10.082255 10.184392 9.166571 7.897619 32 H 7.961462 8.409809 8.122345 7.342242 6.833025 33 H 9.074341 10.042591 10.102571 9.204868 8.143745 34 H 5.179016 6.061206 5.892630 4.777452 3.602354 35 H 6.795756 8.068047 8.396393 7.547401 6.171041 36 H 2.926241 4.245354 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153975 8.794085 7.535910 6.541451 42 H 11.940590 12.956666 12.818194 11.637408 10.501600 43 H 11.006185 12.180321 12.314501 11.298485 10.026348 44 H 7.009797 8.170410 8.493585 7.737334 6.503336 45 H 5.354444 6.448457 6.740271 6.029068 4.845187 46 H 6.433723 7.419215 7.289197 6.132020 4.900382 47 H 6.785131 7.937615 8.078443 7.110136 5.798177 48 H 7.830432 8.931639 8.923150 7.811614 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489723 6.288515 7.070873 7.125294 33 H 3.023672 3.474716 3.842818 3.850810 3.438826 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018164 4.061894 36 H 7.288558 8.333956 9.611410 10.006651 9.159541 37 H 8.325736 9.173668 10.536557 11.145113 10.464827 38 H 10.067702 10.692648 12.078845 12.871379 12.364735 39 H 8.216010 8.306840 9.612542 10.720270 10.656635 40 H 5.950260 6.228683 7.581894 8.567274 8.372374 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894572 4.944686 4.015152 45 H 3.456324 4.470863 5.686728 6.108035 5.410789 46 H 3.350504 3.703020 4.814130 5.530162 5.300869 47 H 4.011210 4.738133 5.668121 6.001982 5.446024 48 H 2.670073 3.182465 3.949128 4.294577 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992459 4.162024 0.000000 34 H 4.436631 4.862884 4.853640 0.000000 35 H 2.791646 7.124065 4.752212 3.541857 0.000000 36 H 7.798270 8.806780 8.537933 5.323977 5.198300 37 H 9.082750 8.425484 9.242991 5.706003 6.799967 38 H 11.007764 9.174126 10.884070 7.083638 8.937506 39 H 9.486300 7.381381 9.486309 5.055303 8.092462 40 H 7.157370 6.448739 7.553596 2.814699 5.629190 41 H 3.371398 5.128037 4.042765 3.179069 4.515194 42 H 3.388392 7.834739 4.611945 6.934997 6.025917 43 H 2.133653 7.924412 3.976067 6.558098 4.528856 44 H 2.785121 5.162857 2.717448 3.615222 2.595562 45 H 4.093635 4.587897 3.808334 2.507210 3.089913 46 H 4.294060 7.284425 6.152551 2.665244 3.062199 47 H 4.448212 8.523817 6.767987 3.942091 2.518464 48 H 3.120808 7.771669 5.644169 3.757209 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712566 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879630 10.194094 7.491487 5.571816 42 H 11.069002 12.228254 13.945834 11.707582 9.593802 43 H 9.642453 11.080582 13.085178 11.601535 9.275523 44 H 5.970049 7.005039 8.972202 8.267496 6.075626 45 H 4.825232 5.458140 7.269054 6.604349 4.537458 46 H 5.807188 6.869185 8.447691 6.360239 4.012930 47 H 5.387689 6.975031 8.873106 7.526460 5.129213 48 H 6.709983 8.108907 9.924247 8.078611 5.685045 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941253 4.488306 0.000000 45 H 4.550864 7.162897 6.057593 1.779488 0.000000 46 H 3.532096 6.495031 6.137274 4.755936 4.368285 47 H 4.903767 6.924692 6.030567 4.929583 4.843700 48 H 3.521080 5.198995 4.637160 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2246167290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2943 2766. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000004437 -0.000002149 2 9 -0.000001268 -0.000001872 -0.000000554 3 9 0.000001861 0.000004368 0.000001591 4 8 0.000000676 0.000001294 0.000000509 5 7 -0.000002740 0.000000925 0.000001558 6 7 -0.000003134 0.000002147 0.000001956 7 7 -0.000004106 0.000003286 0.000002791 8 7 0.000000783 -0.000001209 -0.000000888 9 7 0.000001219 0.000001522 0.000000329 10 6 -0.000003882 0.000003142 0.000002699 11 6 -0.000003469 0.000001952 0.000002031 12 6 -0.000001948 -0.000000290 0.000000379 13 6 -0.000000011 -0.000000016 -0.000000012 14 6 0.000000941 -0.000001586 -0.000001050 15 6 0.000002933 -0.000001219 -0.000001446 16 6 0.000000676 -0.000002313 -0.000001233 17 6 0.000000069 -0.000003881 -0.000001905 18 6 0.000000470 -0.000002277 -0.000001287 19 6 0.000001218 0.000001030 0.000000355 20 6 0.000000654 -0.000001408 -0.000000915 21 6 -0.000000131 -0.000002236 -0.000001093 22 6 -0.000000076 -0.000001395 -0.000000715 23 6 0.000000958 0.000000127 -0.000000276 24 6 0.000001647 0.000001022 -0.000000122 25 6 0.000001472 0.000000249 -0.000000350 26 6 0.000000221 0.000000576 0.000000229 27 6 0.000001025 0.000002260 0.000000793 28 6 0.000001278 0.000002800 0.000000958 29 6 0.000000560 0.000001805 0.000000720 30 6 -0.000000255 0.000000240 0.000000171 31 6 -0.000000401 -0.000000365 -0.000000058 32 1 -0.000004107 0.000004264 0.000003312 33 1 -0.000003570 0.000001368 0.000001672 34 1 0.000000743 0.000000868 0.000000185 35 1 0.000000280 -0.000002529 -0.000001336 36 1 -0.000000253 -0.000004948 -0.000002348 37 1 -0.000000884 -0.000003487 -0.000001419 38 1 -0.000000560 -0.000002106 -0.000000812 39 1 0.000002398 0.000002197 0.000000367 40 1 0.000002080 0.000000790 -0.000000223 41 1 0.000001512 0.000003076 0.000001043 42 1 0.000000700 0.000002314 0.000000922 43 1 -0.000000781 -0.000000601 -0.000000064 44 1 -0.000002698 -0.000001279 0.000000193 45 1 -0.000002159 -0.000000861 0.000000206 46 1 0.000003455 -0.000000199 -0.000001170 47 1 0.000003529 -0.000002319 -0.000002192 48 1 0.000003150 -0.000000790 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000072 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.23D-11 DEPred=-7.82D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-9.98016777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 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D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.622193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964127 7.929899 6.648870 2 9 0 -2.037571 10.789940 2.893221 3 9 0 2.327132 9.578265 -0.075647 4 8 0 1.106917 8.410602 4.411572 5 7 0 1.141267 11.148671 5.065995 6 7 0 2.166201 10.869311 5.895515 7 7 0 2.746648 12.497960 4.439406 8 7 0 -0.478317 7.356354 6.487922 9 7 0 3.707274 4.247046 12.059644 10 6 0 3.101877 11.703087 5.483611 11 6 0 1.508033 12.114903 4.202002 12 6 0 -0.087011 10.386193 5.128828 13 6 0 -0.047951 9.169282 4.169091 14 6 0 -1.327995 8.296903 4.356265 15 6 0 -1.292890 7.067531 3.438567 16 6 0 -1.457411 7.851003 5.789338 17 6 0 -2.195857 7.247627 8.025638 18 6 0 -0.874417 7.014066 7.765971 19 6 0 2.936635 4.718702 11.336196 20 6 0 0.109131 6.433440 8.698341 21 6 0 -0.140617 6.390720 10.075610 22 6 0 0.781065 5.827097 10.943559 23 6 0 1.976460 5.303328 10.438318 24 6 0 2.241977 5.350242 9.066012 25 6 0 1.311266 5.912916 8.205225 26 6 0 0.046131 9.669477 2.732557 27 6 0 1.161508 9.374754 1.949900 28 6 0 1.245192 9.874586 0.659128 29 6 0 0.256634 10.669349 0.100952 30 6 0 -0.860709 10.970359 0.873269 31 6 0 -0.943757 10.468658 2.161019 32 1 0 4.072725 11.744240 5.955832 33 1 0 0.845916 12.498903 3.437771 34 1 0 1.017189 8.018954 5.297472 35 1 0 -2.197839 8.911707 4.109474 36 1 0 -2.752771 7.038171 8.926552 37 1 0 -1.053544 6.817872 10.477050 38 1 0 0.587987 5.796982 12.009899 39 1 0 3.171696 4.944693 8.683185 40 1 0 1.506386 5.947865 7.139675 41 1 0 1.959978 8.766586 2.354910 42 1 0 0.366797 11.039872 -0.911009 43 1 0 -1.666942 11.587380 0.494303 44 1 0 -0.928734 11.038051 4.887278 45 1 0 -0.183393 10.043599 6.160898 46 1 0 -0.398674 6.477210 3.647643 47 1 0 -2.175094 6.444817 3.602910 48 1 0 -1.273762 7.373836 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810742 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670115 4.225453 4.794528 0.000000 5 N 5.451628 3.867124 5.505356 2.815400 0.000000 6 N 5.960533 5.166408 6.111258 3.060951 1.347826 7 N 7.639493 5.310064 5.393174 4.404088 2.188708 8 N 2.556190 5.209862 7.475819 2.817025 4.361948 9 N 9.345986 12.642627 13.326364 9.087907 10.155193 10 C 7.238175 5.827340 6.001705 3.996197 2.079849 11 C 6.595577 4.004965 5.040212 3.731844 1.347073 12 C 4.076973 2.994267 5.793737 2.417205 1.447061 13 C 4.023612 2.865828 4.881198 1.402894 2.477228 14 C 2.840362 2.976446 5.885889 2.438193 3.838431 15 C 3.720585 3.835139 5.635428 2.917130 5.022883 16 C 1.736436 4.166705 7.190567 2.964316 4.260395 17 C 1.717912 6.238168 9.566615 5.032127 5.925709 18 C 2.540383 6.273264 8.849633 4.138597 5.333649 19 C 8.191568 11.527640 12.418414 8.057816 9.158780 20 C 3.985553 7.568807 9.580831 4.825052 6.040914 21 C 4.699343 8.633556 10.922374 6.141464 7.026917 22 C 6.073927 9.868255 11.742423 7.031894 7.936917 23 C 6.757824 10.155976 11.355242 6.836148 7.982947 24 C 6.292910 9.274060 10.072406 5.684890 7.129760 25 C 4.976890 7.950941 9.112607 4.546646 6.107110 26 C 5.236916 2.371300 3.619019 2.351410 2.971914 27 C 6.417849 3.623081 2.345834 2.644315 3.585700 28 C 7.574773 4.074995 1.341005 4.030286 4.588526 29 C 7.794428 3.615893 2.347044 4.940280 5.065963 30 C 6.857575 2.344731 3.605647 4.789937 4.649587 31 C 5.537869 1.354906 4.061305 3.675030 3.639867 32 H 8.034102 6.901159 6.642085 4.721642 3.120891 33 H 6.760427 3.395819 4.802941 4.210774 2.135760 34 H 4.205364 4.773924 5.746113 0.972757 3.140718 35 H 2.828370 2.243372 6.199589 3.356156 4.131413 36 H 2.455134 7.140613 10.644110 6.096375 6.853002 37 H 4.420621 8.617430 11.419639 6.632827 7.269975 38 H 6.775506 10.720868 12.782142 8.052010 8.784332 39 H 7.120267 9.737919 9.944869 5.875586 7.462978 40 H 4.914756 7.351034 8.118763 3.696917 5.610869 41 H 6.586725 4.512665 2.588674 2.254839 3.700622 42 H 8.827160 4.507285 2.583996 5.982534 6.027954 43 H 7.275888 2.555011 4.507107 5.755971 5.383203 44 H 4.111769 2.295069 6.112468 3.357627 2.080644 45 H 3.526801 3.830498 6.738974 2.718772 2.043213 46 H 4.207044 4.674910 5.559626 2.566787 5.119150 47 H 3.479355 4.404846 6.604568 3.910222 5.938444 48 H 4.615473 3.536407 4.889424 3.290647 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405694 0.000000 9 N 9.177461 11.272462 7.630928 0.000000 10 C 1.319218 1.359549 5.720185 9.960083 0.000000 11 C 2.202878 1.318052 5.640461 11.335006 2.086254 12 C 2.428616 3.600623 3.343677 10.006095 3.468297 13 C 3.282241 4.354647 2.974710 10.029504 4.250829 14 C 4.603910 5.853077 2.480030 10.054717 5.700594 15 C 5.696967 6.841718 3.169465 10.357593 6.707053 16 C 4.717205 6.410198 1.300509 8.887025 5.976548 17 C 6.056532 8.053286 2.307886 7.753944 7.374213 18 C 5.254225 7.365544 1.381110 6.861773 6.557972 19 C 8.247701 10.398011 6.490367 1.157463 9.113818 20 C 5.635985 7.865966 2.466337 5.387514 6.860043 21 C 6.546173 8.797810 3.730683 4.830941 7.734433 22 C 7.268100 9.521971 4.876205 3.507835 8.350117 23 C 7.187018 9.399088 5.083943 2.596179 8.171450 24 C 6.365369 8.529363 4.251004 3.510836 7.343818 25 C 5.534576 7.720396 2.869712 4.834514 6.643760 26 C 3.992318 4.266901 4.441661 11.393037 4.587097 27 C 4.337163 4.297060 5.230354 11.618143 4.655457 28 C 5.409018 4.840140 6.579271 12.950012 5.483278 29 C 6.104374 5.325990 7.232528 14.005827 6.175520 30 C 5.864755 5.297540 6.688167 13.827668 6.123254 31 C 4.876353 4.788340 5.350248 12.582659 5.378716 32 H 2.098565 2.150842 6.344182 9.674606 1.080385 33 H 3.230979 2.148501 6.123954 12.272620 3.147721 34 H 3.130882 4.877376 2.023054 8.197000 4.237146 35 H 5.105586 6.117027 3.321580 10.946900 6.145490 36 H 6.932612 8.954740 3.349820 7.703170 8.239671 37 H 6.911685 9.119101 4.066202 5.637298 8.128178 38 H 8.099690 10.338050 5.836170 3.483493 9.153915 39 H 6.624441 8.674223 4.894679 3.489131 7.477836 40 H 5.118977 7.192596 2.519458 5.651795 6.197639 41 H 4.123089 4.345932 5.001582 10.847173 4.440241 42 H 7.042422 6.034621 8.308231 15.017959 6.986536 43 H 6.661959 5.989388 7.432218 14.714612 6.902769 44 H 3.259392 3.979994 4.039781 10.911148 4.128403 45 H 2.504561 4.191964 2.723088 9.139613 3.742408 46 H 5.560762 6.838813 2.974294 9.622588 6.552437 47 H 6.609011 7.846261 3.468897 10.533223 7.683285 48 H 6.028163 6.827846 4.174225 11.317473 6.888952 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430869 2.956596 2.519849 1.506411 2.483348 17 C 7.213139 4.763333 4.814479 3.913881 4.678568 18 C 6.663068 4.352674 4.273821 3.671171 4.347919 19 C 10.375038 8.932765 8.948899 8.928047 9.261663 20 C 7.379228 5.329554 5.293733 4.938770 5.480232 21 C 8.365619 6.359035 6.528090 6.144454 6.770239 22 C 9.247355 7.439758 7.599400 7.344421 7.884470 23 C 9.247087 7.634403 7.638524 7.541371 7.924491 24 C 8.364084 6.803411 6.618812 6.603728 6.863854 25 C 7.384386 5.606211 5.361135 5.240571 5.552997 26 C 3.205703 2.504700 1.524034 2.531523 3.010241 27 C 3.563770 3.561936 2.535709 3.626290 3.682863 28 C 4.200006 4.691985 3.806509 4.772756 4.695392 29 C 4.524846 5.047554 4.346576 5.123205 5.149154 30 C 4.242803 4.364590 3.842772 4.415539 4.690374 31 C 3.589848 3.090097 2.554055 3.111794 3.649889 32 H 3.129051 4.453272 5.177145 6.603827 7.549706 33 H 1.081621 2.862441 3.524231 4.819370 5.837319 34 H 4.268229 2.617540 1.931585 2.542246 3.114032 35 H 4.899236 2.769258 2.166084 1.093398 2.161027 36 H 8.139350 5.721733 5.872913 4.949941 5.678916 37 H 8.602119 6.501583 6.806665 6.302926 7.046975 38 H 10.085924 8.298531 8.558919 8.276395 8.866776 39 H 8.617463 7.270663 6.970675 7.085673 7.207286 40 H 6.830980 5.126517 4.649501 4.615092 4.773656 41 H 3.850613 3.808925 2.735909 3.877730 3.826520 42 H 5.347989 6.092033 5.429414 6.175789 6.119875 43 H 4.909763 5.041612 4.687472 5.084965 5.407184 44 H 2.750826 1.091679 2.187205 2.820510 4.242217 45 H 3.314890 1.091709 2.179465 2.760029 4.183187 46 H 5.977159 4.191801 2.764447 2.162653 1.091702 47 H 6.787798 4.714124 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237674 5.764883 10.338655 6.787230 27 C 4.890996 7.260245 6.598827 10.626968 7.436416 28 C 6.141498 8.544425 7.948744 11.976806 8.818223 29 C 6.575618 8.973491 8.566964 12.993202 9.585393 30 C 5.852706 8.172988 7.947438 12.766200 9.097031 31 C 4.503404 6.807095 6.584413 11.502317 7.754233 32 H 6.765163 7.987412 7.079927 8.921726 7.171892 33 H 5.695450 7.607681 7.195574 11.282187 8.062647 34 H 2.528594 4.285033 3.268250 7.144377 3.860613 35 H 2.120205 4.255056 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599671 2.933984 37 H 4.817169 2.738429 2.724065 4.589790 2.159492 38 H 6.862802 5.072327 4.650898 2.670714 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930734 7.192730 6.354896 9.899632 7.007733 42 H 7.641418 10.040517 9.645605 14.019817 10.659513 43 H 6.483965 8.708284 8.626728 13.635185 9.850064 44 H 3.354175 5.081557 4.947957 9.821598 6.066614 45 H 2.562939 3.917235 3.497405 8.054366 4.422379 46 H 2.755919 4.794815 4.180331 8.563322 5.076350 47 H 2.696830 4.495048 4.398508 9.429366 5.584015 48 H 3.437351 5.711748 5.402550 10.237557 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043976 9.095305 9.064667 7.974345 6.757397 27 C 8.753694 9.675562 9.449545 8.246403 7.150933 28 C 10.135478 11.061966 10.819598 9.598904 8.523073 29 C 10.860859 11.886318 11.773407 10.611634 9.455957 30 C 10.304111 11.426255 11.474098 10.408334 9.168030 31 C 8.939539 10.082267 10.184398 9.166570 7.897616 32 H 7.961470 8.409818 8.122337 7.342212 6.832991 33 H 9.074362 10.042612 10.102578 9.204859 8.143733 34 H 5.179022 6.061212 5.892633 4.777449 3.602347 35 H 6.795757 8.068048 8.396394 7.547401 6.171040 36 H 2.926239 4.245352 5.259348 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153979 8.794084 7.535902 6.541441 42 H 11.940598 12.956675 12.818197 11.637402 10.501591 43 H 11.006197 12.180334 12.314508 11.298483 10.026344 44 H 7.009822 8.170434 8.493601 7.737338 6.503336 45 H 5.354468 6.448482 6.740286 6.029072 4.845186 46 H 6.433727 7.419220 7.289206 6.132032 4.900395 47 H 6.785121 7.937605 8.078440 7.110139 5.798182 48 H 7.830433 8.931642 8.923157 7.811624 6.529232 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559461 5.489731 6.288531 7.070895 7.125315 33 H 3.023679 3.474718 3.842827 3.850829 3.438850 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020372 4.968550 5.018166 4.061895 36 H 7.288566 8.333959 9.611412 10.006656 9.159551 37 H 8.325750 9.173679 10.536569 11.145126 10.464844 38 H 10.067716 10.692659 12.078857 12.871393 12.364752 39 H 8.216004 8.306830 9.612531 10.720260 10.656628 40 H 5.950247 6.228666 7.581877 8.567258 8.372361 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970372 4.894574 4.944689 4.015156 45 H 3.456324 4.470863 5.686730 6.108038 5.410792 46 H 3.350493 3.703007 4.814113 5.530142 5.300850 47 H 4.011208 4.738131 5.668115 6.001973 5.446015 48 H 2.670070 3.182467 3.949123 4.294564 3.925142 31 32 33 34 35 31 C 0.000000 32 H 6.418163 0.000000 33 H 2.992477 4.162024 0.000000 34 H 4.436631 4.862869 4.853634 0.000000 35 H 2.791647 7.124062 4.752221 3.541858 0.000000 36 H 7.798282 8.806796 8.537965 5.323979 5.198300 37 H 9.082767 8.425506 9.243025 5.706011 6.799969 38 H 11.007781 9.174149 10.884101 7.083647 8.937509 39 H 9.486294 7.381338 9.486290 5.055297 8.092461 40 H 7.157359 6.448686 7.553570 2.814682 5.629189 41 H 3.371398 5.128037 4.042761 3.179068 4.515197 42 H 3.388392 7.834765 4.611965 6.934997 6.025919 43 H 2.133653 7.924436 3.976095 6.558098 4.528856 44 H 2.785124 5.162858 2.717450 3.615221 2.595563 45 H 4.093636 4.587895 3.808335 2.507208 3.089905 46 H 4.294045 7.284419 6.152548 2.665254 3.062199 47 H 4.448206 8.523812 6.767993 3.942096 2.518466 48 H 3.120795 7.771673 5.644174 3.757222 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712563 2.467077 0.000000 39 H 6.288178 4.957761 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879638 10.194103 7.491474 5.571796 42 H 11.069007 12.228268 13.945848 11.707571 9.593785 43 H 9.642465 11.080600 13.085196 11.601529 9.275511 44 H 5.970083 7.005073 8.972234 8.267493 6.075615 45 H 4.825260 5.458173 7.269085 6.604347 4.537444 46 H 5.807179 6.869186 8.447695 6.360254 4.012948 47 H 5.387665 6.975016 8.873092 7.526468 5.129226 48 H 6.709970 8.108904 9.924248 8.078624 5.685058 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941257 4.488311 0.000000 45 H 4.550863 7.162900 6.057596 1.779488 0.000000 46 H 3.532088 6.495009 6.137254 4.755937 4.368287 47 H 4.903768 6.924681 6.030556 4.929586 4.843698 48 H 3.521090 5.198980 4.637139 4.447559 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2236775615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000005 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2412 2070. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1185. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2095 288. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000004221 -0.000002057 2 9 -0.000001150 -0.000001922 -0.000000545 3 9 0.000002037 0.000004371 0.000001472 4 8 0.000000805 0.000001205 0.000000353 5 7 -0.000003080 0.000001412 0.000001391 6 7 -0.000002780 0.000001714 0.000001635 7 7 -0.000004098 0.000003070 0.000002832 8 7 0.000000720 -0.000001511 -0.000001062 9 7 0.000001214 0.000001792 0.000000394 10 6 -0.000003824 0.000003567 0.000002952 11 6 -0.000003603 0.000001697 0.000001975 12 6 -0.000002028 -0.000000580 0.000000457 13 6 -0.000000078 0.000000214 0.000000028 14 6 0.000001003 -0.000001546 -0.000000981 15 6 0.000002917 -0.000001201 -0.000001418 16 6 0.000000478 -0.000002296 -0.000001322 17 6 -0.000000117 -0.000003968 -0.000001890 18 6 0.000000408 -0.000002197 -0.000001207 19 6 0.000001022 0.000000902 0.000000004 20 6 0.000000577 -0.000001471 -0.000000807 21 6 -0.000000108 -0.000002255 -0.000000937 22 6 0.000000200 -0.000001498 -0.000000806 23 6 0.000000930 0.000000182 -0.000000148 24 6 0.000001608 0.000000920 0.000000123 25 6 0.000001627 0.000000047 -0.000000393 26 6 0.000000229 0.000000705 0.000000298 27 6 0.000001092 0.000002167 0.000000746 28 6 0.000001020 0.000002788 0.000001118 29 6 0.000000622 0.000001915 0.000000669 30 6 -0.000000207 0.000000196 0.000000212 31 6 -0.000000449 -0.000000298 -0.000000016 32 1 -0.000004108 0.000004282 0.000003332 33 1 -0.000003559 0.000001344 0.000001718 34 1 0.000000688 0.000000886 0.000000170 35 1 0.000000291 -0.000002537 -0.000001354 36 1 -0.000000218 -0.000004873 -0.000002284 37 1 -0.000000883 -0.000003376 -0.000001402 38 1 -0.000000550 -0.000001979 -0.000000861 39 1 0.000002356 0.000002217 0.000000337 40 1 0.000002081 0.000000793 -0.000000302 41 1 0.000001501 0.000003042 0.000001022 42 1 0.000000696 0.000002338 0.000000949 43 1 -0.000000759 -0.000000578 -0.000000052 44 1 -0.000002644 -0.000001282 0.000000081 45 1 -0.000002283 -0.000000837 0.000000344 46 1 0.000003460 -0.000000204 -0.000001168 47 1 0.000003540 -0.000002305 -0.000002216 48 1 0.000003163 -0.000000831 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004873 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000104 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 2.27D-11 DEPred=-1.62D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.29084235D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 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1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10447 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.007475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929949 6.648882 2 9 0 -2.037572 10.789928 2.893223 3 9 0 2.327147 9.578292 -0.075639 4 8 0 1.106922 8.410595 4.411570 5 7 0 1.141250 11.148671 5.065998 6 7 0 2.166194 10.869314 5.895507 7 7 0 2.746612 12.497982 4.439409 8 7 0 -0.478323 7.356323 6.487910 9 7 0 3.707275 4.247044 12.059637 10 6 0 3.101856 11.703108 5.483608 11 6 0 1.508000 12.114912 4.202009 12 6 0 -0.087018 10.386178 5.128830 13 6 0 -0.047949 9.169272 4.169090 14 6 0 -1.327989 8.296884 4.356256 15 6 0 -1.292866 7.067508 3.438566 16 6 0 -1.457411 7.850993 5.789331 17 6 0 -2.195848 7.247673 8.025650 18 6 0 -0.874418 7.014068 7.765969 19 6 0 2.936633 4.718694 11.336189 20 6 0 0.109126 6.433432 8.698337 21 6 0 -0.140598 6.390757 10.075612 22 6 0 0.781083 5.827132 10.943560 23 6 0 1.976455 5.303316 10.438311 24 6 0 2.241949 5.350185 9.065999 25 6 0 1.311238 5.912861 8.205213 26 6 0 0.046135 9.669474 2.732558 27 6 0 1.161516 9.374760 1.949903 28 6 0 1.245203 9.874603 0.659135 29 6 0 0.256644 10.669367 0.100962 30 6 0 -0.860702 10.970366 0.873276 31 6 0 -0.943754 10.468655 2.161023 32 1 0 4.072707 11.744269 5.955823 33 1 0 0.845874 12.498912 3.437786 34 1 0 1.017192 8.018937 5.297465 35 1 0 -2.197835 8.911681 4.109455 36 1 0 -2.752755 7.038250 8.926575 37 1 0 -1.053505 6.817947 10.477057 38 1 0 0.588025 5.797054 12.009905 39 1 0 3.171650 4.944602 8.683167 40 1 0 1.506341 5.947779 7.139660 41 1 0 1.959987 8.766593 2.354911 42 1 0 0.366810 11.039899 -0.910996 43 1 0 -1.666937 11.587387 0.494313 44 1 0 -0.928747 11.038029 4.887279 45 1 0 -0.183400 10.043584 6.160901 46 1 0 -0.398654 6.477188 3.647659 47 1 0 -2.175073 6.444794 3.602896 48 1 0 -1.273720 7.373808 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810709 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670107 4.225452 4.794529 0.000000 5 N 5.451576 3.867112 5.505349 2.815406 0.000000 6 N 5.960493 5.166397 6.111238 3.060951 1.347827 7 N 7.639441 5.310043 5.393162 4.404099 2.188708 8 N 2.556189 5.209863 7.475826 2.817034 4.361967 9 N 9.345987 12.642616 13.326360 9.087900 10.155192 10 C 7.238132 5.827324 6.001687 3.996206 2.079850 11 C 6.595520 4.004945 5.040210 3.731855 1.347073 12 C 4.076921 2.994263 5.793736 2.417206 1.447061 13 C 4.023592 2.865827 4.881198 1.402895 2.477228 14 C 2.840365 2.976447 5.885891 2.438192 3.838432 15 C 3.720618 3.835153 5.635438 2.917123 5.022883 16 C 1.736435 4.166697 7.190571 2.964319 4.260391 17 C 1.717912 6.238143 9.566616 5.032122 5.925668 18 C 2.540382 6.273252 8.849637 4.138597 5.333639 19 C 8.191569 11.527630 12.418413 8.057811 9.158782 20 C 3.985552 7.568799 9.580836 4.825053 6.040914 21 C 4.699343 8.633535 10.922364 6.141451 7.026885 22 C 6.073927 9.868236 11.742412 7.031880 7.936890 23 C 6.757824 10.155968 11.355243 6.836145 7.982950 24 C 6.292909 9.274064 10.072422 5.684901 7.129796 25 C 4.976889 7.950946 9.112627 4.546663 6.107149 26 C 5.236900 2.371300 3.619019 2.351410 2.971909 27 C 6.417841 3.623081 2.345834 2.644315 3.585697 28 C 7.574765 4.074994 1.341006 4.030286 4.588518 29 C 7.794417 3.615893 2.347043 4.940280 5.065949 30 C 6.857556 2.344731 3.605647 4.789937 4.649572 31 C 5.537847 1.354906 4.061304 3.675030 3.639855 32 H 8.034064 6.901144 6.642061 4.721650 3.120892 33 H 6.760366 3.395797 4.802951 4.210788 2.135761 34 H 4.205356 4.773924 5.746113 0.972757 3.140733 35 H 2.828368 2.243372 6.199584 3.356156 4.131415 36 H 2.455135 7.140582 10.644110 6.096369 6.852948 37 H 4.420622 8.617398 11.419619 6.632805 7.269916 38 H 6.775507 10.720841 12.782123 8.051990 8.784287 39 H 7.120266 9.737930 9.944896 5.875606 7.463036 40 H 4.914754 7.351051 8.118798 3.696954 5.610940 41 H 6.586722 4.512665 2.588674 2.254840 3.700625 42 H 8.827150 4.507285 2.583996 5.982534 6.027939 43 H 7.275866 2.555011 4.507107 5.755971 5.383186 44 H 4.111704 2.295061 6.112465 3.357627 2.080642 45 H 3.526745 3.830496 6.738974 2.718775 2.043215 46 H 4.207068 4.674928 5.559656 2.566784 5.119154 47 H 3.479410 4.404853 6.604575 3.910220 5.938444 48 H 4.615506 3.536432 4.889423 3.290628 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436837 6.405718 0.000000 9 N 9.177466 11.272476 7.630923 0.000000 10 C 1.319218 1.359549 5.720214 9.960099 0.000000 11 C 2.202878 1.318052 5.640478 11.335011 2.086254 12 C 2.428617 3.600622 3.343687 10.006084 3.468298 13 C 3.282238 4.354647 2.974716 10.029495 4.250830 14 C 4.603912 5.853076 2.480027 10.054709 5.700597 15 C 5.696963 6.841719 3.169447 10.357572 6.707054 16 C 4.717208 6.410196 1.300509 8.887022 5.976552 17 C 6.056501 8.053246 2.307887 7.753947 7.374181 18 C 5.254224 7.365539 1.381110 6.861772 6.557974 19 C 8.247710 10.398028 6.490363 1.157463 9.113838 20 C 5.635994 7.865975 2.466336 5.387514 6.860058 21 C 6.546147 8.797782 3.730681 4.830941 7.734409 22 C 7.268079 9.521949 4.876202 3.507835 8.350099 23 C 7.187030 9.399105 5.083940 2.596179 8.171471 24 C 6.365418 8.529421 4.251001 3.510836 7.343881 25 C 5.534629 7.720453 2.869711 4.834514 6.643825 26 C 3.992307 4.266893 4.441666 11.393029 4.587088 27 C 4.337149 4.297055 5.230360 11.618136 4.655448 28 C 5.408999 4.840126 6.579277 12.950006 5.483259 29 C 6.104352 5.325964 7.232534 14.005820 6.175494 30 C 5.864735 5.297512 6.688171 13.827659 6.123229 31 C 4.876339 4.788321 5.350251 12.582650 5.378700 32 H 2.098565 2.150842 6.344215 9.674630 1.080385 33 H 3.230980 2.148501 6.123967 12.272622 3.147721 34 H 3.130896 4.877397 2.023062 8.196993 4.237168 35 H 5.105592 6.117024 3.321582 10.946897 6.145493 36 H 6.932568 8.954684 3.349821 7.703175 8.239624 37 H 6.911631 9.119039 4.066200 5.637298 8.128121 38 H 8.099648 10.338004 5.836167 3.483493 9.153872 39 H 6.624515 8.674312 4.894676 3.489130 7.477931 40 H 5.119066 7.192690 2.519457 5.651795 6.197741 41 H 4.123079 4.345938 5.001590 10.847168 4.440240 42 H 7.042397 6.034591 8.308236 15.017953 6.986507 43 H 6.661938 5.989356 7.432221 14.714602 6.902741 44 H 3.259395 3.979990 4.039785 10.911137 4.128402 45 H 2.504567 4.191965 2.723102 9.139601 3.742413 46 H 5.560758 6.838824 2.974264 9.622555 6.552443 47 H 6.609012 7.846261 3.468883 10.533214 7.683288 48 H 6.028150 6.827839 4.174207 11.317445 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822713 3.914669 2.549686 1.534522 0.000000 16 C 5.430862 2.956586 2.519846 1.506411 2.483349 17 C 7.213095 4.763291 4.814465 3.913882 4.678587 18 C 6.663058 4.352657 4.273815 3.671170 4.347916 19 C 10.375045 8.932757 8.948892 8.928040 9.261643 20 C 7.379229 5.329545 5.293730 4.938767 5.480222 21 C 8.365587 6.359003 6.528073 6.144449 6.770236 22 C 9.247329 7.439730 7.599384 7.344415 7.884462 23 C 9.247094 7.634396 7.638518 7.541365 7.924473 24 C 8.364127 6.803427 6.618820 6.603724 6.863827 25 C 7.384429 5.606230 5.361147 5.240568 5.552972 26 C 3.205699 2.504699 1.524033 2.531524 3.010249 27 C 3.563772 3.561936 2.535709 3.626291 3.682869 28 C 4.200001 4.691982 3.806509 4.772757 4.695403 29 C 4.524829 5.047550 4.346576 5.123208 5.149172 30 C 4.242782 4.364585 3.842772 4.415542 4.690392 31 C 3.589831 3.090094 2.554055 3.111796 3.649903 32 H 3.129051 4.453273 5.177145 6.603831 7.549706 33 H 1.081621 2.862440 3.524234 4.819367 5.837325 34 H 4.268247 2.617546 1.931586 2.542243 3.114015 35 H 4.899232 2.769263 2.166084 1.093398 2.161026 36 H 8.139291 5.721682 5.872895 4.949943 5.678942 37 H 8.602056 6.501530 6.806638 6.302920 7.046981 38 H 10.085877 8.298490 8.558896 8.276388 8.866773 39 H 8.617532 7.270693 6.970692 7.085669 7.207252 40 H 6.831056 5.126560 4.649529 4.615090 4.773620 41 H 3.850625 3.808926 2.735910 3.877731 3.826520 42 H 5.347971 6.092028 5.429414 6.175793 6.119894 43 H 4.909737 5.041606 4.687471 5.084968 5.407204 44 H 2.750820 1.091680 2.187203 2.820506 4.242216 45 H 3.314889 1.091709 2.179467 2.760033 4.183187 46 H 5.977170 4.191800 2.764452 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809017 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738640 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715770 3.026665 2.502291 3.722123 1.400382 22 C 5.972683 4.403891 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724372 1.399728 26 C 3.861527 6.237662 5.764879 10.338649 6.787228 27 C 4.890998 7.260241 6.598827 10.626964 7.436417 28 C 6.141500 8.544421 7.948745 11.976803 8.818225 29 C 6.575619 8.973483 8.566963 12.993197 9.585393 30 C 5.852704 8.172974 7.947433 12.766193 9.097028 31 C 4.503401 6.807078 6.584406 11.502309 7.754228 32 H 6.765170 7.987386 7.079935 8.921755 7.171913 33 H 5.695440 7.607633 7.195560 11.282191 8.062645 34 H 2.528596 4.285028 3.268251 7.144372 3.860614 35 H 2.120205 4.255057 4.326946 9.806609 5.702774 36 H 3.490096 1.079662 2.208108 6.599675 2.933984 37 H 4.817167 2.738432 2.724066 4.589790 2.159493 38 H 6.862799 5.072330 4.650898 2.670713 3.405995 39 H 6.184626 5.877627 4.636228 2.672974 3.405275 40 H 3.772192 4.022550 2.682769 4.600787 2.148847 41 H 4.930738 7.192730 6.354900 9.899630 7.007737 42 H 7.641419 10.040510 9.645604 14.019813 10.659513 43 H 6.483962 8.708266 8.626721 13.635177 9.850059 44 H 3.354159 5.081507 4.947936 9.821588 6.066602 45 H 2.562933 3.917187 3.497387 8.054357 4.422369 46 H 2.755914 4.794826 4.180319 8.563289 5.076328 47 H 2.696837 4.495086 4.398517 9.429357 5.584014 48 H 3.437352 5.711767 5.402547 10.237530 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043961 9.095290 9.064662 7.974355 6.757410 27 C 8.753681 9.675550 9.449543 8.246415 7.150949 28 C 10.135466 11.061953 10.819597 9.598918 8.523089 29 C 10.860845 11.886303 11.773404 10.611646 9.455972 30 C 10.304094 11.426238 11.474093 10.408342 9.168041 31 C 8.939521 10.082250 10.184392 9.166577 7.897625 32 H 7.961451 8.409805 8.122367 7.342288 6.833066 33 H 9.074328 10.042584 10.102582 9.204896 8.143770 34 H 5.179010 6.061200 5.892630 4.777459 3.602363 35 H 6.795757 8.068047 8.396393 7.547401 6.171041 36 H 2.926243 4.245356 5.259351 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346633 9.153968 8.794084 7.535917 6.541460 42 H 11.940584 12.956660 12.818194 11.637415 10.501606 43 H 11.006178 12.180316 12.314502 11.298490 10.026353 44 H 7.009788 8.170404 8.493591 7.737350 6.503351 45 H 5.354432 6.448451 6.740278 6.029088 4.845206 46 H 6.433711 7.419199 7.289175 6.131992 4.900357 47 H 6.785135 7.937613 8.078432 7.110116 5.798158 48 H 7.830426 8.931630 8.923134 7.811592 6.529203 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559451 5.489718 6.288508 7.070866 7.125288 33 H 3.023681 3.474730 3.842832 3.850821 3.438832 34 H 3.200933 3.614590 5.000958 5.882759 5.640112 35 H 2.739617 4.020367 4.968545 5.018162 4.061891 36 H 7.288551 8.333952 9.611406 10.006645 9.159532 37 H 8.325724 9.173656 10.536545 11.145101 10.464815 38 H 10.067693 10.692638 12.078835 12.871370 12.364726 39 H 8.216022 8.306852 9.612554 10.720282 10.656645 40 H 5.950274 6.228698 7.581909 8.567287 8.372385 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970371 4.894570 4.944684 4.015150 45 H 3.456324 4.470864 5.686729 6.108036 5.410789 46 H 3.350512 3.703030 4.814142 5.530175 5.300880 47 H 4.011211 4.738134 5.668121 6.001984 5.446025 48 H 2.670073 3.182462 3.949127 4.294582 3.925167 31 32 33 34 35 31 C 0.000000 32 H 6.418145 0.000000 33 H 2.992464 4.162024 0.000000 34 H 4.436631 4.862891 4.853651 0.000000 35 H 2.791644 7.124067 4.752214 3.541858 0.000000 36 H 7.798260 8.806754 8.537902 5.323973 5.198300 37 H 9.082738 8.425453 9.242962 5.705991 6.799968 38 H 11.007755 9.174109 10.884053 7.083629 8.937507 39 H 9.486310 7.381449 9.486351 5.055315 8.092461 40 H 7.157382 6.448799 7.553637 2.814719 5.629190 41 H 3.371398 5.128032 4.042780 3.179069 4.515193 42 H 3.388392 7.834731 4.611954 6.934997 6.025915 43 H 2.133653 7.924406 3.976069 6.558098 4.528853 44 H 2.785119 5.162858 2.717442 3.615225 2.595564 45 H 4.093635 4.587901 3.808333 2.507217 3.089916 46 H 4.294069 7.284424 6.152565 2.665233 3.062199 47 H 4.448213 8.523817 6.767992 3.942086 2.518461 48 H 3.120815 7.771661 5.644179 3.757196 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310840 0.000000 38 H 4.712569 2.467077 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269455 8.879618 10.194084 7.491500 5.571834 42 H 11.068997 12.228243 13.945825 11.707593 9.593814 43 H 9.642442 11.080570 13.085169 11.601545 9.275532 44 H 5.970021 7.005018 8.972191 8.267520 6.075650 45 H 4.825202 5.458115 7.269041 6.604378 4.537490 46 H 5.807197 6.869179 8.447678 6.360207 4.012897 47 H 5.387714 6.975044 8.873109 7.526432 5.129184 48 H 6.709997 8.108907 9.924240 8.078584 5.685020 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941251 4.488303 0.000000 45 H 4.550865 7.162897 6.057592 1.779488 0.000000 46 H 3.532104 6.495044 6.137285 4.755936 4.368282 47 H 4.903768 6.924693 6.030568 4.929581 4.843700 48 H 3.521073 5.199000 4.637169 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723252 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2248577760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 0.000012 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 116. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2412 2070. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2095 288. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000004380 -0.000002168 2 9 -0.000001322 -0.000001862 -0.000000571 3 9 0.000001800 0.000004350 0.000001643 4 8 0.000000653 0.000001530 0.000000435 5 7 -0.000002535 0.000000499 0.000001544 6 7 -0.000003556 0.000002540 0.000002263 7 7 -0.000004225 0.000003731 0.000003006 8 7 0.000000915 -0.000001199 -0.000000771 9 7 0.000001346 0.000001466 0.000000552 10 6 -0.000003728 0.000002648 0.000002251 11 6 -0.000003235 0.000002038 0.000001825 12 6 -0.000002047 -0.000000007 0.000000452 13 6 0.000000239 -0.000000357 -0.000000062 14 6 0.000000531 -0.000001720 -0.000001159 15 6 0.000002906 -0.000001231 -0.000001582 16 6 0.000000861 -0.000002093 -0.000001236 17 6 0.000000163 -0.000003833 -0.000002035 18 6 0.000000507 -0.000002364 -0.000001265 19 6 0.000000993 0.000001171 -0.000000035 20 6 0.000000642 -0.000001408 -0.000000987 21 6 -0.000000184 -0.000002166 -0.000001009 22 6 -0.000000047 -0.000001426 -0.000000593 23 6 0.000001033 0.000000086 -0.000000191 24 6 0.000001829 0.000000945 -0.000000040 25 6 0.000001438 0.000000252 -0.000000399 26 6 0.000000225 0.000000550 0.000000269 27 6 0.000000851 0.000002381 0.000000834 28 6 0.000001517 0.000002809 0.000000833 29 6 0.000000399 0.000001730 0.000000877 30 6 -0.000000306 0.000000322 0.000000090 31 6 -0.000000238 -0.000000382 -0.000000063 32 1 -0.000004142 0.000004235 0.000003295 33 1 -0.000003596 0.000001291 0.000001735 34 1 0.000000678 0.000000839 0.000000295 35 1 0.000000375 -0.000002548 -0.000001263 36 1 -0.000000271 -0.000004957 -0.000002365 37 1 -0.000000879 -0.000003537 -0.000001450 38 1 -0.000000575 -0.000002109 -0.000000847 39 1 0.000002366 0.000002212 0.000000355 40 1 0.000002074 0.000000763 -0.000000184 41 1 0.000001526 0.000003018 0.000001042 42 1 0.000000720 0.000002339 0.000000884 43 1 -0.000000748 -0.000000584 -0.000000067 44 1 -0.000002655 -0.000001330 0.000000331 45 1 -0.000002132 -0.000000943 0.000000130 46 1 0.000003489 -0.000000259 -0.000001148 47 1 0.000003583 -0.000002279 -0.000002190 48 1 0.000003111 -0.000000771 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000101 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.00D-11 DEPred=-5.01D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.81039618D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Quartic linear search produced a step of -0.44665. Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 R31 2.78618 0.00000 -0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90733 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 0.00000 0.00000 -0.00000 0.00000 1.92846 A29 1.88724 0.00000 -0.00000 0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 0.00000 0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13176 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 -0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 -0.00000 0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 -0.00000 0.00000 2.10470 A56 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 0.00000 2.08171 A65 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 -0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 -0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 -0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 0.00000 -0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 0.00000 0.00000 -0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D2 3.12138 -0.00000 -0.00001 -0.00000 -0.00001 3.12138 D3 0.00747 0.00000 -0.00000 0.00000 -0.00000 0.00747 D4 -3.10957 0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16887 0.00000 -0.00000 -0.00000 -0.00000 1.16886 D6 -0.95555 -0.00000 -0.00000 -0.00000 -0.00000 -0.95555 D7 -3.05165 0.00000 -0.00000 -0.00000 -0.00000 -3.05165 D8 0.00808 -0.00000 -0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 -0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 -0.00000 0.00000 -0.01013 D11 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D12 -3.07273 0.00000 -0.00000 -0.00000 -0.00000 -3.07273 D13 0.07424 0.00000 -0.00000 -0.00000 -0.00000 0.07424 D14 -1.58702 0.00000 -0.00000 -0.00000 -0.00000 -1.58702 D15 2.55856 -0.00000 -0.00001 -0.00000 -0.00001 2.55855 D16 0.50387 -0.00000 -0.00001 -0.00000 -0.00001 0.50386 D17 1.46811 0.00000 -0.00000 -0.00000 -0.00000 1.46810 D18 -0.66950 -0.00000 -0.00000 -0.00000 -0.00000 -0.66950 D19 -2.72419 -0.00000 -0.00000 -0.00000 -0.00001 -2.72419 D20 -0.00373 0.00000 0.00000 0.00000 0.00001 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13691 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D24 0.00720 0.00000 0.00000 0.00000 0.00000 0.00720 D25 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00576 D27 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-0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.730036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929926 6.648876 2 9 0 -2.037572 10.789934 2.893224 3 9 0 2.327140 9.578282 -0.075643 4 8 0 1.106920 8.410597 4.411570 5 7 0 1.141258 11.148669 5.065996 6 7 0 2.166199 10.869311 5.895509 7 7 0 2.746629 12.497970 4.439406 8 7 0 -0.478320 7.356336 6.487915 9 7 0 3.707275 4.247051 12.059643 10 6 0 3.101867 11.703096 5.483607 11 6 0 1.508015 12.114906 4.202005 12 6 0 -0.087014 10.386183 5.128830 13 6 0 -0.047950 9.169275 4.169090 14 6 0 -1.327992 8.296892 4.356259 15 6 0 -1.292877 7.067517 3.438565 16 6 0 -1.457411 7.850996 5.789333 17 6 0 -2.195853 7.247651 8.025644 18 6 0 -0.874418 7.014066 7.765969 19 6 0 2.936634 4.718702 11.336193 20 6 0 0.109128 6.433435 8.698339 21 6 0 -0.140607 6.390740 10.075611 22 6 0 0.781075 5.827118 10.943560 23 6 0 1.976458 5.303323 10.438315 24 6 0 2.241962 5.350211 9.066006 25 6 0 1.311250 5.912885 8.205219 26 6 0 0.046133 9.669475 2.732557 27 6 0 1.161512 9.374758 1.949901 28 6 0 1.245198 9.874598 0.659132 29 6 0 0.256640 10.669362 0.100959 30 6 0 -0.860705 10.970366 0.873275 31 6 0 -0.943756 10.468658 2.161022 32 1 0 4.072717 11.744253 5.955824 33 1 0 0.845892 12.498906 3.437779 34 1 0 1.017190 8.018943 5.297467 35 1 0 -2.197838 8.911692 4.109463 36 1 0 -2.752763 7.038213 8.926563 37 1 0 -1.053523 6.817913 10.477053 38 1 0 0.588008 5.797024 12.009903 39 1 0 3.171671 4.944644 8.683176 40 1 0 1.506361 5.947816 7.139667 41 1 0 1.959982 8.766589 2.354909 42 1 0 0.366805 11.039891 -0.911000 43 1 0 -1.666938 11.587388 0.494311 44 1 0 -0.928741 11.038037 4.887281 45 1 0 -0.183395 10.043588 6.160900 46 1 0 -0.398664 6.477197 3.647651 47 1 0 -2.175083 6.444804 3.602901 48 1 0 -1.273739 7.373821 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810724 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670111 4.225452 4.794529 0.000000 5 N 5.451600 3.867117 5.505350 2.815403 0.000000 6 N 5.960512 5.166401 6.111244 3.060951 1.347826 7 N 7.639465 5.310051 5.393164 4.404094 2.188708 8 N 2.556190 5.209862 7.475823 2.817030 4.361958 9 N 9.345987 12.642620 13.326364 9.087903 10.155189 10 C 7.238152 5.827330 6.001691 3.996202 2.079849 11 C 6.595545 4.004952 5.040208 3.731850 1.347073 12 C 4.076944 2.994265 5.793736 2.417205 1.447061 13 C 4.023601 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885890 2.438192 3.838432 15 C 3.720603 3.835147 5.635434 2.917126 5.022882 16 C 1.736436 4.166701 7.190569 2.964317 4.260393 17 C 1.717912 6.238154 9.566616 5.032124 5.925687 18 C 2.540383 6.273257 8.849636 4.138597 5.333643 19 C 8.191569 11.527633 12.418414 8.057813 9.158779 20 C 3.985553 7.568802 9.580834 4.825053 6.040913 21 C 4.699343 8.633543 10.922369 6.141457 7.026899 22 C 6.073927 9.868243 11.742418 7.031886 7.936901 23 C 6.757824 10.155970 11.355244 6.836146 7.982946 24 C 6.292910 9.274062 10.072416 5.684897 7.129778 25 C 4.976890 7.950944 9.112619 4.546656 6.107131 26 C 5.236907 2.371300 3.619019 2.351410 2.971910 27 C 6.417845 3.623081 2.345834 2.644315 3.585696 28 C 7.574769 4.074994 1.341006 4.030286 4.588519 29 C 7.794422 3.615893 2.347044 4.940280 5.065953 30 C 6.857565 2.344731 3.605647 4.789937 4.649577 31 C 5.537857 1.354906 4.061304 3.675030 3.639859 32 H 8.034082 6.901150 6.642067 4.721646 3.120891 33 H 6.760392 3.395805 4.802944 4.210781 2.135760 34 H 4.205360 4.773924 5.746113 0.972757 3.140725 35 H 2.828368 2.243372 6.199587 3.356156 4.131414 36 H 2.455134 7.140595 10.644110 6.096372 6.852972 37 H 4.420621 8.617411 11.419628 6.632815 7.269942 38 H 6.775506 10.720852 12.782132 8.051999 8.784306 39 H 7.120267 9.737925 9.944885 5.875598 7.463008 40 H 4.914756 7.351044 8.118784 3.696939 5.610908 41 H 6.586723 4.512665 2.588674 2.254840 3.700622 42 H 8.827155 4.507285 2.583996 5.982534 6.027943 43 H 7.275876 2.555011 4.507107 5.755971 5.383191 44 H 4.111732 2.295066 6.112467 3.357627 2.080643 45 H 3.526771 3.830498 6.738973 2.718773 2.043214 46 H 4.207057 4.674921 5.559645 2.566786 5.119152 47 H 3.479385 4.404851 6.604573 3.910221 5.938444 48 H 4.615492 3.536422 4.889424 3.290636 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436825 6.405707 0.000000 9 N 9.177461 11.272467 7.630925 0.000000 10 C 1.319218 1.359549 5.720201 9.960089 0.000000 11 C 2.202878 1.318052 5.640470 11.335006 2.086254 12 C 2.428617 3.600622 3.343681 10.006085 3.468298 13 C 3.282240 4.354647 2.974713 10.029498 4.250829 14 C 4.603911 5.853077 2.480028 10.054713 5.700595 15 C 5.696965 6.841718 3.169456 10.357584 6.707053 16 C 4.717207 6.410197 1.300509 8.887024 5.976550 17 C 6.056516 8.053265 2.307887 7.753945 7.374196 18 C 5.254225 7.365542 1.381110 6.861773 6.557974 19 C 8.247703 10.398019 6.490365 1.157463 9.113826 20 C 5.635990 7.865971 2.466337 5.387514 6.860052 21 C 6.546159 8.797794 3.730682 4.830940 7.734420 22 C 7.268087 9.521958 4.876203 3.507834 8.350106 23 C 7.187023 9.399096 5.083941 2.596179 8.171460 24 C 6.365394 8.529394 4.251003 3.510836 7.343852 25 C 5.534605 7.720427 2.869712 4.834514 6.643795 26 C 3.992311 4.266895 4.441663 11.393032 4.587090 27 C 4.337154 4.297055 5.230358 11.618140 4.655449 28 C 5.409005 4.840129 6.579275 12.950010 5.483263 29 C 6.104359 5.325972 7.232531 14.005823 6.175501 30 C 5.864742 5.297521 6.688169 13.827662 6.123237 31 C 4.876344 4.788327 5.350250 12.582654 5.378705 32 H 2.098565 2.150842 6.344200 9.674616 1.080385 33 H 3.230979 2.148501 6.123961 12.272618 3.147721 34 H 3.130890 4.877388 2.023059 8.196997 4.237158 35 H 5.105590 6.117026 3.321581 10.946899 6.145492 36 H 6.932589 8.954710 3.349821 7.703172 8.239646 37 H 6.911655 9.119067 4.066200 5.637298 8.128148 38 H 8.099666 10.338024 5.836168 3.483492 9.153890 39 H 6.624480 8.674271 4.894678 3.489131 7.477886 40 H 5.119026 7.192649 2.519458 5.651795 6.197695 41 H 4.123082 4.345934 5.001587 10.847171 4.440239 42 H 7.042406 6.034600 8.308234 15.017956 6.986515 43 H 6.661945 5.989366 7.432220 14.714606 6.902750 44 H 3.259393 3.979992 4.039781 10.911137 4.128402 45 H 2.504564 4.191965 2.723094 9.139602 3.742410 46 H 5.560760 6.838820 2.974278 9.622573 6.552440 47 H 6.609012 7.846261 3.468890 10.533221 7.683286 48 H 6.028155 6.827841 4.174216 11.317459 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956590 2.519847 1.506411 2.483349 17 C 7.213114 4.763309 4.814471 3.913882 4.678579 18 C 6.663062 4.352664 4.273817 3.671170 4.347918 19 C 10.375039 8.932757 8.948895 8.928044 9.261654 20 C 7.379228 5.329548 5.293731 4.938769 5.480228 21 C 8.365601 6.359015 6.528080 6.144451 6.770238 22 C 9.247339 7.439740 7.599391 7.344418 7.884466 23 C 9.247089 7.634397 7.638520 7.541369 7.924483 24 C 8.364106 6.803418 6.618816 6.603727 6.863841 25 C 7.384409 5.606220 5.361141 5.240570 5.552985 26 C 3.205699 2.504699 1.524033 2.531524 3.010246 27 C 3.563769 3.561936 2.535709 3.626291 3.682867 28 C 4.200000 4.691983 3.806509 4.772757 4.695399 29 C 4.524833 5.047551 4.346576 5.123208 5.149166 30 C 4.242788 4.364587 3.842772 4.415541 4.690385 31 C 3.589836 3.090095 2.554055 3.111795 3.649898 32 H 3.129051 4.453273 5.177144 6.603829 7.549705 33 H 1.081621 2.862440 3.524232 4.819368 5.837321 34 H 4.268238 2.617543 1.931585 2.542245 3.114023 35 H 4.899234 2.769261 2.166084 1.093398 2.161026 36 H 8.139318 5.721704 5.872903 4.949942 5.678930 37 H 8.602084 6.501552 6.806650 6.302922 7.046978 38 H 10.085897 8.298506 8.558905 8.276391 8.866775 39 H 8.617500 7.270678 6.970685 7.085672 7.207269 40 H 6.831022 5.126540 4.649517 4.615092 4.773638 41 H 3.850619 3.808925 2.735909 3.877731 3.826520 42 H 5.347975 6.092030 5.429414 6.175792 6.119887 43 H 4.909745 5.041608 4.687472 5.084967 5.407197 44 H 2.750823 1.091679 2.187204 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183187 46 H 5.977165 4.191800 2.764451 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237667 5.764880 10.338651 6.787229 27 C 4.890997 7.260243 6.598827 10.626966 7.436417 28 C 6.141500 8.544423 7.948745 11.976805 8.818225 29 C 6.575619 8.973486 8.566963 12.993199 9.585394 30 C 5.852705 8.172980 7.947436 12.766196 9.097029 31 C 4.503402 6.807086 6.584409 11.502312 7.754230 32 H 6.765167 7.987399 7.079933 8.921740 7.171905 33 H 5.695444 7.607653 7.195566 11.282186 8.062645 34 H 2.528595 4.285030 3.268251 7.144374 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159493 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636229 2.672974 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354898 9.899632 7.007736 42 H 7.641419 10.040513 9.645605 14.019815 10.659513 43 H 6.483963 8.708274 8.626724 13.635180 9.850061 44 H 3.354165 5.081527 4.947943 9.821589 6.066605 45 H 2.562935 3.917208 3.497394 8.054356 4.422371 46 H 2.755917 4.794821 4.180325 8.563306 5.076339 47 H 2.696834 4.495069 4.398514 9.429363 5.584016 48 H 3.437352 5.711758 5.402548 10.237543 6.526023 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043967 9.095296 9.064664 7.974351 6.757405 27 C 8.753687 9.675556 9.449544 8.246411 7.150943 28 C 10.135472 11.061960 10.819598 9.598913 8.523083 29 C 10.860851 11.886309 11.773405 10.611641 9.455966 30 C 10.304101 11.426245 11.474095 10.408339 9.168037 31 C 8.939528 10.082256 10.184395 9.166574 7.897621 32 H 7.961460 8.409810 8.122352 7.342252 6.833032 33 H 9.074342 10.042594 10.102578 9.204878 8.143753 34 H 5.179015 6.061206 5.892631 4.777455 3.602356 35 H 6.795757 8.068047 8.396394 7.547402 6.171041 36 H 2.926241 4.245354 5.259350 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346638 9.153974 8.794085 7.535912 6.541453 42 H 11.940590 12.956667 12.818196 11.637410 10.501600 43 H 11.006186 12.180323 12.314504 11.298487 10.026349 44 H 7.009800 8.170414 8.493592 7.737342 6.503342 45 H 5.354446 6.448462 6.740278 6.029078 4.845194 46 H 6.433719 7.419210 7.289191 6.132012 4.900376 47 H 6.785130 7.937611 8.078437 7.110129 5.798171 48 H 7.830430 8.931636 8.923146 7.811608 6.529218 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489721 6.288514 7.070875 7.125297 33 H 3.023679 3.474723 3.842827 3.850821 3.438836 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018164 4.061894 36 H 7.288557 8.333955 9.611409 10.006650 9.159540 37 H 8.325735 9.173667 10.536556 11.145112 10.464827 38 H 10.067703 10.692648 12.078845 12.871380 12.364737 39 H 8.216014 8.306843 9.612545 10.720273 10.656638 40 H 5.950263 6.228685 7.581896 8.567276 8.372376 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015153 45 H 3.456324 4.470863 5.686728 6.108036 5.410790 46 H 3.350505 3.703021 4.814131 5.530162 5.300869 47 H 4.011210 4.738133 5.668120 6.001980 5.446022 48 H 2.670072 3.182465 3.949127 4.294576 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862881 4.853643 0.000000 35 H 2.791646 7.124065 4.752216 3.541858 0.000000 36 H 7.798269 8.806775 8.537929 5.323976 5.198300 37 H 9.082750 8.425478 9.242989 5.706001 6.799968 38 H 11.007766 9.174127 10.884072 7.083637 8.937507 39 H 9.486304 7.381397 9.486323 5.055307 8.092462 40 H 7.157373 6.448748 7.553607 2.814704 5.629190 41 H 3.371398 5.128032 4.042771 3.179069 4.515194 42 H 3.388392 7.834741 4.611955 6.934997 6.025917 43 H 2.133653 7.924416 3.976077 6.558098 4.528855 44 H 2.785122 5.162858 2.717446 3.615222 2.595564 45 H 4.093636 4.587897 3.808334 2.507211 3.089913 46 H 4.294060 7.284421 6.152557 2.665243 3.062199 47 H 4.448211 8.523814 6.767992 3.942090 2.518463 48 H 3.120807 7.771665 5.644175 3.757208 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288178 4.957762 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879627 10.194093 7.491490 5.571819 42 H 11.069001 12.228254 13.945835 11.707584 9.593803 43 H 9.642452 11.080582 13.085180 11.601539 9.275524 44 H 5.970047 7.005039 8.972206 8.267505 6.075633 45 H 4.825228 5.458139 7.269058 6.604360 4.537467 46 H 5.807189 6.869183 8.447687 6.360230 4.012922 47 H 5.387692 6.975032 8.873103 7.526451 5.129205 48 H 6.709985 8.108906 9.924245 8.078604 5.685039 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941254 4.488307 0.000000 45 H 4.550863 7.162898 6.057594 1.779488 0.000000 46 H 3.532097 6.495030 6.137273 4.755937 4.368284 47 H 4.903768 6.924690 6.030565 4.929584 4.843700 48 H 3.521080 5.198993 4.637158 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244237821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000004 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 -0.000004308 -0.000002117 2 9 -0.000001185 -0.000001907 -0.000000566 3 9 0.000001948 0.000004367 0.000001545 4 8 0.000000738 0.000001325 0.000000388 5 7 -0.000002923 0.000001133 0.000001363 6 7 -0.000002998 0.000001935 0.000001942 7 7 -0.000004242 0.000003204 0.000002836 8 7 0.000000774 -0.000001437 -0.000000948 9 7 0.000001266 0.000001616 0.000000400 10 6 -0.000003761 0.000003337 0.000002728 11 6 -0.000003457 0.000001929 0.000001953 12 6 -0.000002039 -0.000000385 0.000000393 13 6 -0.000000033 -0.000000008 0.000000002 14 6 0.000000899 -0.000001579 -0.000001019 15 6 0.000002899 -0.000001200 -0.000001470 16 6 0.000000545 -0.000002226 -0.000001335 17 6 0.000000082 -0.000003872 -0.000001928 18 6 0.000000427 -0.000002288 -0.000001121 19 6 0.000001307 0.000000861 0.000000361 20 6 0.000000615 -0.000001433 -0.000000902 21 6 -0.000000146 -0.000002180 -0.000001124 22 6 -0.000000141 -0.000001332 -0.000000659 23 6 0.000000880 0.000000184 -0.000000282 24 6 0.000001673 0.000000955 -0.000000236 25 6 0.000001422 0.000000194 -0.000000363 26 6 0.000000194 0.000000630 0.000000244 27 6 0.000001011 0.000002249 0.000000801 28 6 0.000001206 0.000002801 0.000000982 29 6 0.000000553 0.000001842 0.000000731 30 6 -0.000000262 0.000000223 0.000000206 31 6 -0.000000421 -0.000000330 -0.000000035 32 1 -0.000004114 0.000004255 0.000003336 33 1 -0.000003528 0.000001323 0.000001774 34 1 0.000000706 0.000000839 0.000000237 35 1 0.000000333 -0.000002523 -0.000001327 36 1 -0.000000233 -0.000004893 -0.000002328 37 1 -0.000000851 -0.000003432 -0.000001411 38 1 -0.000000527 -0.000002041 -0.000000785 39 1 0.000002412 0.000002151 0.000000357 40 1 0.000002082 0.000000754 -0.000000253 41 1 0.000001526 0.000003046 0.000001037 42 1 0.000000708 0.000002332 0.000000923 43 1 -0.000000759 -0.000000599 -0.000000057 44 1 -0.000002641 -0.000001293 0.000000184 45 1 -0.000002197 -0.000000877 0.000000246 46 1 0.000003485 -0.000000224 -0.000001158 47 1 0.000003542 -0.000002315 -0.000002201 48 1 0.000003148 -0.000000801 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000073 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.86D-11 DEPred=-2.73D-11 R= 6.83D-01 Trust test= 6.83D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-9.49716666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.506162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964103 7.929971 6.648888 2 9 0 -2.037576 10.789918 2.893215 3 9 0 2.327153 9.578294 -0.075637 4 8 0 1.106926 8.410604 4.411575 5 7 0 1.141242 11.148681 5.065997 6 7 0 2.166187 10.869327 5.895505 7 7 0 2.746598 12.498001 4.439412 8 7 0 -0.478320 7.356321 6.487910 9 7 0 3.707264 4.247007 12.059629 10 6 0 3.101846 11.703125 5.483607 11 6 0 1.507986 12.114928 4.202012 12 6 0 -0.087024 10.386183 5.128828 13 6 0 -0.047947 9.169275 4.169090 14 6 0 -1.327983 8.296882 4.356256 15 6 0 -1.292852 7.067502 3.438571 16 6 0 -1.457406 7.850997 5.789333 17 6 0 -2.195840 7.247696 8.025658 18 6 0 -0.874413 7.014076 7.765972 19 6 0 2.936625 4.718667 11.336184 20 6 0 0.109129 6.433433 8.698339 21 6 0 -0.140589 6.390768 10.075615 22 6 0 0.781089 5.827135 10.943561 23 6 0 1.976451 5.303300 10.438309 24 6 0 2.241938 5.350158 9.065995 25 6 0 1.311230 5.912843 8.205211 26 6 0 0.046136 9.669474 2.732556 27 6 0 1.161520 9.374763 1.949904 28 6 0 1.245206 9.874602 0.659135 29 6 0 0.256644 10.669359 0.100957 30 6 0 -0.860705 10.970355 0.873269 31 6 0 -0.943756 10.468648 2.161017 32 1 0 4.072697 11.744289 5.955822 33 1 0 0.845859 12.498928 3.437790 34 1 0 1.017194 8.018944 5.297468 35 1 0 -2.197832 8.911673 4.109450 36 1 0 -2.752746 7.038281 8.926586 37 1 0 -1.053489 6.817973 10.477062 38 1 0 0.588036 5.797064 12.009907 39 1 0 3.171631 4.944559 8.683160 40 1 0 1.506327 5.947752 7.139656 41 1 0 1.959994 8.766602 2.354915 42 1 0 0.366810 11.039888 -0.911002 43 1 0 -1.666942 11.587371 0.494303 44 1 0 -0.928755 11.038030 4.887275 45 1 0 -0.183405 10.043590 6.160898 46 1 0 -0.398638 6.477187 3.647671 47 1 0 -2.175057 6.444786 3.602901 48 1 0 -1.273702 7.373798 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810700 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670103 4.225452 4.794530 0.000000 5 N 5.451559 3.867115 5.505352 2.815406 0.000000 6 N 5.960476 5.166399 6.111236 3.060947 1.347826 7 N 7.639423 5.310046 5.393170 4.404101 2.188708 8 N 2.556189 5.209866 7.475827 2.817035 4.361973 9 N 9.345987 12.642627 13.326365 9.087906 10.155219 10 C 7.238114 5.827327 6.001687 3.996204 2.079849 11 C 6.595502 4.004949 5.040221 3.731860 1.347073 12 C 4.076904 2.994265 5.793736 2.417205 1.447061 13 C 4.023586 2.865827 4.881198 1.402895 2.477229 14 C 2.840365 2.976448 5.885891 2.438192 3.838432 15 C 3.720628 3.835155 5.635438 2.917121 5.022883 16 C 1.736435 4.166696 7.190571 2.964318 4.260388 17 C 1.717912 6.238137 9.566615 5.032119 5.925655 18 C 2.540382 6.273252 8.849637 4.138597 5.333638 19 C 8.191569 11.527640 12.418417 8.057817 9.158806 20 C 3.985552 7.568802 9.580836 4.825054 6.040921 21 C 4.699343 8.633536 10.922361 6.141448 7.026884 22 C 6.073927 9.868240 11.742411 7.031879 7.936896 23 C 6.757824 10.155975 11.355246 6.836149 7.982969 24 C 6.292909 9.274073 10.072429 5.684911 7.129824 25 C 4.976889 7.950954 9.112632 4.546672 6.107173 26 C 5.236895 2.371300 3.619019 2.351410 2.971911 27 C 6.417838 3.623081 2.345834 2.644316 3.585698 28 C 7.574762 4.074994 1.341006 4.030287 4.588521 29 C 7.794412 3.615893 2.347043 4.940281 5.065953 30 C 6.857550 2.344731 3.605647 4.789938 4.649576 31 C 5.537840 1.354906 4.061304 3.675031 3.639858 32 H 8.034047 6.901146 6.642059 4.721646 3.120891 33 H 6.760349 3.395802 4.802968 4.210796 2.135761 34 H 4.205352 4.773924 5.746113 0.972757 3.140736 35 H 2.828366 2.243371 6.199583 3.356156 4.131417 36 H 2.455135 7.140575 10.644108 6.096365 6.852931 37 H 4.420622 8.617396 11.419613 6.632798 7.269904 38 H 6.775507 10.720844 12.782120 8.051987 8.784288 39 H 7.120265 9.737943 9.944906 5.875620 7.463074 40 H 4.914753 7.351060 8.118808 3.696971 5.610973 41 H 6.586721 4.512665 2.588674 2.254841 3.700625 42 H 8.827146 4.507285 2.583996 5.982535 6.027943 43 H 7.275859 2.555011 4.507107 5.755972 5.383190 44 H 4.111685 2.295064 6.112467 3.357627 2.080642 45 H 3.526726 3.830498 6.738974 2.718773 2.043214 46 H 4.207077 4.674930 5.559660 2.566783 5.119154 47 H 3.479427 4.404853 6.604574 3.910218 5.938444 48 H 4.615516 3.536436 4.889421 3.290624 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436842 6.405725 0.000000 9 N 9.177497 11.272511 7.630924 0.000000 10 C 1.319218 1.359549 5.720219 9.960135 0.000000 11 C 2.202878 1.318052 5.640486 11.335041 2.086254 12 C 2.428617 3.600622 3.343693 10.006104 3.468298 13 C 3.282237 4.354649 2.974719 10.029504 4.250829 14 C 4.603910 5.853078 2.480026 10.054708 5.700596 15 C 5.696959 6.841721 3.169439 10.357557 6.707051 16 C 4.717204 6.410194 1.300509 8.887023 5.976549 17 C 6.056487 8.053232 2.307887 7.753947 7.374167 18 C 5.254223 7.365539 1.381110 6.861773 6.557973 19 C 8.247738 10.398058 6.490364 1.157463 9.113869 20 C 5.636002 7.865983 2.466336 5.387514 6.860066 21 C 6.546146 8.797780 3.730681 4.830942 7.734407 22 C 7.268085 9.521955 4.876202 3.507836 8.350105 23 C 7.187052 9.399128 5.083940 2.596180 8.171496 24 C 6.365451 8.529455 4.251002 3.510836 7.343918 25 C 5.534656 7.720481 2.869711 4.834514 6.643854 26 C 3.992306 4.266897 4.441667 11.393037 4.587088 27 C 4.337147 4.297061 5.230362 11.618143 4.655447 28 C 5.408998 4.840133 6.579278 12.950013 5.483260 29 C 6.104353 5.325973 7.232535 14.005828 6.175497 30 C 5.864737 5.297519 6.688172 13.827668 6.123233 31 C 4.876340 4.788326 5.350253 12.582659 5.378702 32 H 2.098565 2.150842 6.344220 9.674670 1.080385 33 H 3.230980 2.148501 6.123976 12.272650 3.147721 34 H 3.130897 4.877402 2.023063 8.197000 4.237170 35 H 5.105592 6.117026 3.321583 10.946900 6.145494 36 H 6.932551 8.954666 3.349821 7.703174 8.239606 37 H 6.911617 9.119024 4.066199 5.637300 8.128106 38 H 8.099649 10.338005 5.836167 3.483494 9.153872 39 H 6.624561 8.674361 4.894677 3.489130 7.477982 40 H 5.119104 7.192729 2.519458 5.651796 6.197781 41 H 4.123075 4.345942 5.001591 10.847173 4.440237 42 H 7.042399 6.034601 8.308237 15.017960 6.986510 43 H 6.661941 5.989363 7.432222 14.714612 6.902745 44 H 3.259395 3.979989 4.039790 10.911157 4.128402 45 H 2.504567 4.191964 2.723109 9.139622 3.742412 46 H 5.560753 6.838827 2.974253 9.622535 6.552440 47 H 6.609009 7.846263 3.468875 10.533194 7.683286 48 H 6.028145 6.827842 4.174200 11.317429 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331499 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822718 3.914669 2.549685 1.534521 0.000000 16 C 5.430861 2.956584 2.519845 1.506410 2.483349 17 C 7.213081 4.763280 4.814460 3.913882 4.678592 18 C 6.663057 4.352657 4.273815 3.671169 4.347913 19 C 10.375071 8.932775 8.948901 8.928040 9.261630 20 C 7.379237 5.329551 5.293732 4.938766 5.480214 21 C 8.365585 6.359003 6.528072 6.144448 6.770231 22 C 9.247335 7.439735 7.599385 7.344414 7.884453 23 C 9.247115 7.634410 7.638525 7.541365 7.924460 24 C 8.364157 6.803447 6.618830 6.603723 6.863811 25 C 7.384455 5.606248 5.361156 5.240567 5.552957 26 C 3.205706 2.504700 1.524034 2.531524 3.010250 27 C 3.563781 3.561936 2.535710 3.626291 3.682869 28 C 4.200011 4.691983 3.806509 4.772757 4.695404 29 C 4.524840 5.047551 4.346577 5.123208 5.149173 30 C 4.242791 4.364587 3.842772 4.415541 4.690393 31 C 3.589839 3.090095 2.554055 3.111795 3.649905 32 H 3.129051 4.453273 5.177143 6.603830 7.549701 33 H 1.081621 2.862440 3.524241 4.819373 5.837334 34 H 4.268253 2.617548 1.931586 2.542241 3.114009 35 H 4.899235 2.769264 2.166084 1.093398 2.161026 36 H 8.139274 5.721668 5.872890 4.949943 5.678948 37 H 8.602043 6.501522 6.806633 6.302919 7.046979 38 H 10.085878 8.298492 8.558896 8.276387 8.866766 39 H 8.617574 7.270721 6.970706 7.085668 7.207233 40 H 6.831092 5.126585 4.649543 4.615089 4.773602 41 H 3.850632 3.808926 2.735910 3.877731 3.826520 42 H 5.347981 6.092030 5.429415 6.175792 6.119895 43 H 4.909745 5.041608 4.687471 5.084967 5.407206 44 H 2.750819 1.091680 2.187203 2.820506 4.242217 45 H 3.314888 1.091710 2.179467 2.760033 4.183185 46 H 5.977176 4.191799 2.764453 2.162653 1.091702 47 H 6.787802 4.714122 3.502572 2.171483 1.092275 48 H 5.787804 4.240590 2.809015 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738640 6.610428 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026665 2.502291 3.722123 1.400382 22 C 5.972683 4.403891 3.774465 2.455441 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764349 2.456650 2.420234 25 C 4.154306 3.756809 2.486500 3.724373 1.399728 26 C 3.861526 6.237659 5.764879 10.338657 6.787229 27 C 4.890997 7.260239 6.598827 10.626970 7.436419 28 C 6.141500 8.544419 7.948744 11.976809 8.818226 29 C 6.575618 8.973479 8.566962 12.993204 9.585395 30 C 5.852703 8.172970 7.947433 12.766202 9.097030 31 C 4.503400 6.807074 6.584405 11.502318 7.754231 32 H 6.765166 7.987372 7.079933 8.921789 7.171921 33 H 5.695441 7.607621 7.195561 11.282215 8.062652 34 H 2.528594 4.285024 3.268249 7.144378 3.860615 35 H 2.120205 4.255057 4.326947 9.806612 5.702775 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817167 2.738432 2.724065 4.589791 2.159492 38 H 6.862799 5.072330 4.650898 2.670714 3.405995 39 H 6.184626 5.877626 4.636228 2.672974 3.405275 40 H 3.772192 4.022548 2.682769 4.600788 2.148847 41 H 4.930739 7.192729 6.354900 9.899635 7.007738 42 H 7.641418 10.040507 9.645604 14.019819 10.659514 43 H 6.483960 8.708261 8.626720 13.635186 9.850061 44 H 3.354156 5.081494 4.947935 9.821606 6.066607 45 H 2.562929 3.917173 3.497386 8.054376 4.422376 46 H 2.755913 4.794829 4.180313 8.563270 5.076316 47 H 2.696838 4.495095 4.398514 9.429339 5.584006 48 H 3.437352 5.711771 5.402543 10.237516 6.526008 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043960 9.095291 9.064668 7.974363 6.757417 27 C 8.753679 9.675549 9.449547 8.246423 7.150956 28 C 10.135464 11.061953 10.819601 9.598925 8.523096 29 C 10.860844 11.886304 11.773409 10.611653 9.455978 30 C 10.304094 11.426240 11.474099 10.408350 9.168048 31 C 8.939521 10.082252 10.184399 9.166586 7.897632 32 H 7.961448 8.409811 8.122393 7.342326 6.833096 33 H 9.074327 10.042589 10.102602 9.204924 8.143794 34 H 5.179006 6.061199 5.892634 4.777469 3.602373 35 H 6.795758 8.068049 8.396395 7.547402 6.171042 36 H 2.926244 4.245356 5.259350 5.274093 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346630 9.153967 8.794088 7.535925 6.541467 42 H 11.940582 12.956661 12.818199 11.637422 10.501612 43 H 11.006179 12.180318 12.314508 11.298498 10.026359 44 H 7.009788 8.170410 8.493606 7.737369 6.503367 45 H 5.354432 6.448457 6.740294 6.029110 4.845226 46 H 6.433702 7.419186 7.289157 6.131971 4.900337 47 H 6.785131 7.937605 8.078416 7.110095 5.798139 48 H 7.830420 8.931621 8.923121 7.811576 6.529189 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559450 5.489715 6.288507 7.070867 7.125291 33 H 3.023693 3.474745 3.842849 3.850838 3.438846 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739616 4.020366 4.968543 5.018160 4.061890 36 H 7.288547 8.333950 9.611403 10.006641 9.159527 37 H 8.325719 9.173651 10.536540 11.145096 10.464812 38 H 10.067693 10.692636 12.078833 12.871369 12.364727 39 H 8.216034 8.306864 9.612565 10.720293 10.656657 40 H 5.950286 6.228710 7.581919 8.567296 8.372394 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732430 3.970372 4.894572 4.944687 4.015153 45 H 3.456325 4.470864 5.686729 6.108037 5.410790 46 H 3.350515 3.703033 4.814146 5.530179 5.300884 47 H 4.011211 4.738134 5.668121 6.001983 5.446025 48 H 2.670073 3.182460 3.949126 4.294582 3.925169 31 32 33 34 35 31 C 0.000000 32 H 6.418146 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862892 4.853660 0.000000 35 H 2.791643 7.124067 4.752218 3.541857 0.000000 36 H 7.798255 8.806736 8.537885 5.323969 5.198300 37 H 9.082735 8.425436 9.242950 5.705984 6.799970 38 H 11.007757 9.174109 10.884054 7.083626 8.937509 39 H 9.486322 7.381505 9.486390 5.055329 8.092463 40 H 7.157391 6.448841 7.553670 2.814737 5.629190 41 H 3.371398 5.128027 4.042793 3.179069 4.515192 42 H 3.388392 7.834733 4.611971 6.934998 6.025913 43 H 2.133653 7.924409 3.976081 6.558098 4.528851 44 H 2.785122 5.162859 2.717440 3.615226 2.595566 45 H 4.093636 4.587901 3.808331 2.507218 3.089918 46 H 4.294072 7.284418 6.152575 2.665225 3.062199 47 H 4.448213 8.523813 6.768000 3.942081 2.518461 48 H 3.120817 7.771656 5.644190 3.757189 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310841 0.000000 38 H 4.712569 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745743 4.295139 4.958358 2.482345 0.000000 41 H 8.269453 8.879612 10.194081 7.491512 5.571846 42 H 11.068993 12.228238 13.945824 11.707604 9.593823 43 H 9.642436 11.080567 13.085171 11.601557 9.275541 44 H 5.970006 7.005010 8.972194 8.267545 6.075672 45 H 4.825186 5.458106 7.269044 6.604406 4.537516 46 H 5.807201 6.869174 8.447667 6.360182 4.012873 47 H 5.387725 6.975047 8.873104 7.526406 5.129159 48 H 6.710003 8.108905 9.924233 8.078564 5.685002 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941254 4.488307 0.000000 45 H 4.550864 7.162898 6.057594 1.779488 0.000000 46 H 3.532107 6.495048 6.137288 4.755937 4.368279 47 H 4.903768 6.924693 6.030567 4.929582 4.843699 48 H 3.521071 5.199000 4.637171 4.447565 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723250 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244754230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000017 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2052 78. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1110 589. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000004254 -0.000002108 2 9 -0.000001245 -0.000001905 -0.000000580 3 9 0.000001894 0.000004344 0.000001599 4 8 0.000000742 0.000001530 0.000000303 5 7 -0.000002673 0.000000833 0.000001554 6 7 -0.000003428 0.000002356 0.000002051 7 7 -0.000004240 0.000003837 0.000003060 8 7 0.000000859 -0.000001191 -0.000000758 9 7 0.000001318 0.000001548 0.000000574 10 6 -0.000003753 0.000002695 0.000002378 11 6 -0.000003179 0.000001705 0.000001629 12 6 -0.000002152 -0.000000076 0.000000592 13 6 0.000000282 -0.000000276 -0.000000075 14 6 0.000000504 -0.000001613 -0.000001146 15 6 0.000002926 -0.000001276 -0.000001605 16 6 0.000000875 -0.000002266 -0.000001289 17 6 0.000000114 -0.000004019 -0.000002079 18 6 0.000000507 -0.000002240 -0.000001266 19 6 0.000000919 0.000001159 -0.000000221 20 6 0.000000618 -0.000001428 -0.000000963 21 6 -0.000000156 -0.000002205 -0.000000926 22 6 0.000000063 -0.000001509 -0.000000616 23 6 0.000000964 0.000000133 -0.000000188 24 6 0.000001845 0.000000891 0.000000086 25 6 0.000001486 0.000000203 -0.000000371 26 6 0.000000276 0.000000627 0.000000376 27 6 0.000000862 0.000002361 0.000000830 28 6 0.000001414 0.000002789 0.000000892 29 6 0.000000391 0.000001763 0.000000885 30 6 -0.000000300 0.000000284 0.000000093 31 6 -0.000000279 -0.000000309 -0.000000001 32 1 -0.000004137 0.000004263 0.000003313 33 1 -0.000003612 0.000001265 0.000001753 34 1 0.000000684 0.000000836 0.000000300 35 1 0.000000348 -0.000002535 -0.000001260 36 1 -0.000000279 -0.000004936 -0.000002343 37 1 -0.000000877 -0.000003504 -0.000001434 38 1 -0.000000575 -0.000002075 -0.000000881 39 1 0.000002342 0.000002249 0.000000356 40 1 0.000002102 0.000000787 -0.000000202 41 1 0.000001537 0.000002994 0.000001041 42 1 0.000000714 0.000002344 0.000000881 43 1 -0.000000731 -0.000000583 -0.000000070 44 1 -0.000002596 -0.000001336 0.000000293 45 1 -0.000002198 -0.000000949 0.000000142 46 1 0.000003472 -0.000000250 -0.000001143 47 1 0.000003561 -0.000002291 -0.000002187 48 1 0.000003092 -0.000000774 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004936 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000094 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.64D-11 DEPred=-2.51D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.47206816D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584594D-03 Quartic linear search produced a step of -0.77179. Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 -0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58291 0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 -0.00000 0.00000 1.92959 A19 1.91893 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 -0.00000 0.00000 1.92846 A29 1.88724 0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 -0.00000 0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 -0.00000 0.00000 1.89767 A38 1.89485 0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 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0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00384 -0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10694 -0.00000 -0.00000 0.00000 0.00000 -3.10694 D102 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 -0.00000 0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D110 0.00226 0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.607096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929927 6.648877 2 9 0 -2.037572 10.789929 2.893220 3 9 0 2.327147 9.578285 -0.075637 4 8 0 1.106919 8.410595 4.411571 5 7 0 1.141256 11.148669 5.065997 6 7 0 2.166197 10.869312 5.895509 7 7 0 2.746621 12.497978 4.439411 8 7 0 -0.478322 7.356333 6.487913 9 7 0 3.707277 4.247048 12.059639 10 6 0 3.101862 11.703101 5.483609 11 6 0 1.508009 12.114910 4.202008 12 6 0 -0.087016 10.386181 5.128830 13 6 0 -0.047950 9.169273 4.169091 14 6 0 -1.327993 8.296890 4.356259 15 6 0 -1.292880 7.067517 3.438563 16 6 0 -1.457413 7.850994 5.789333 17 6 0 -2.195852 7.247655 8.025645 18 6 0 -0.874418 7.014066 7.765969 19 6 0 2.936636 4.718699 11.336191 20 6 0 0.109129 6.433435 8.698338 21 6 0 -0.140601 6.390750 10.075611 22 6 0 0.781081 5.827127 10.943560 23 6 0 1.976459 5.303322 10.438313 24 6 0 2.241957 5.350200 9.066002 25 6 0 1.311246 5.912875 8.205216 26 6 0 0.046134 9.669474 2.732558 27 6 0 1.161516 9.374758 1.949904 28 6 0 1.245203 9.874598 0.659136 29 6 0 0.256645 10.669361 0.100960 30 6 0 -0.860702 10.970363 0.873274 31 6 0 -0.943754 10.468654 2.161021 32 1 0 4.072712 11.744261 5.955826 33 1 0 0.845885 12.498910 3.437784 34 1 0 1.017190 8.018942 5.297468 35 1 0 -2.197838 8.911691 4.109464 36 1 0 -2.752761 7.038219 8.926566 37 1 0 -1.053513 6.817931 10.477055 38 1 0 0.588019 5.797041 12.009903 39 1 0 3.171662 4.944625 8.683171 40 1 0 1.506352 5.947798 7.139663 41 1 0 1.959986 8.766591 2.354914 42 1 0 0.366812 11.039891 -0.910998 43 1 0 -1.666936 11.587384 0.494309 44 1 0 -0.928743 11.038035 4.887281 45 1 0 -0.183396 10.043586 6.160900 46 1 0 -0.398664 6.477198 3.647645 47 1 0 -2.175084 6.444802 3.602901 48 1 0 -1.273745 7.373822 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810723 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670109 4.225452 4.794528 0.000000 5 N 5.451597 3.867118 5.505347 2.815405 0.000000 6 N 5.960510 5.166403 6.111239 3.060952 1.347826 7 N 7.639462 5.310051 5.393164 4.404100 2.188708 8 N 2.556190 5.209862 7.475822 2.817028 4.361959 9 N 9.345987 12.642620 13.326357 9.087900 10.155190 10 C 7.238150 5.827331 6.001687 3.996206 2.079849 11 C 6.595542 4.004953 5.040209 3.731855 1.347073 12 C 4.076941 2.994267 5.793734 2.417205 1.447061 13 C 4.023600 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976445 5.885892 2.438193 3.838432 15 C 3.720605 3.835142 5.635437 2.917128 5.022883 16 C 1.736436 4.166700 7.190570 2.964317 4.260393 17 C 1.717912 6.238153 9.566616 5.032122 5.925683 18 C 2.540383 6.273256 8.849634 4.138595 5.333641 19 C 8.191569 11.527633 12.418408 8.057810 9.158779 20 C 3.985552 7.568801 9.580831 4.825050 6.040912 21 C 4.699343 8.633540 10.922363 6.141451 7.026890 22 C 6.073927 9.868241 11.742411 7.031881 7.936894 23 C 6.757824 10.155970 11.355238 6.836143 7.982946 24 C 6.292909 9.274064 10.072414 5.684896 7.129784 25 C 4.976890 7.950946 9.112618 4.546657 6.107138 26 C 5.236907 2.371300 3.619019 2.351409 2.971910 27 C 6.417845 3.623081 2.345834 2.644314 3.585694 28 C 7.574770 4.074994 1.341005 4.030286 4.588517 29 C 7.794423 3.615893 2.347043 4.940279 5.065951 30 C 6.857565 2.344731 3.605647 4.789937 4.649576 31 C 5.537857 1.354906 4.061304 3.675030 3.639859 32 H 8.034080 6.901150 6.642062 4.721650 3.120891 33 H 6.760388 3.395805 4.802948 4.210787 2.135760 34 H 4.205359 4.773924 5.746112 0.972757 3.140727 35 H 2.828368 2.243370 6.199589 3.356156 4.131413 36 H 2.455135 7.140595 10.644110 6.096369 6.852968 37 H 4.420622 8.617406 11.419620 6.632807 7.269928 38 H 6.775507 10.720848 12.782123 8.051992 8.784295 39 H 7.120266 9.737928 9.944885 5.875600 7.463020 40 H 4.914754 7.351048 8.118786 3.696944 5.610922 41 H 6.586724 4.512665 2.588674 2.254839 3.700620 42 H 8.827156 4.507285 2.583996 5.982533 6.027940 43 H 7.275876 2.555011 4.507107 5.755971 5.383190 44 H 4.111728 2.295068 6.112467 3.357627 2.080643 45 H 3.526768 3.830500 6.738971 2.718773 2.043214 46 H 4.207062 4.674915 5.559642 2.566785 5.119152 47 H 3.479388 4.404848 6.604578 3.910221 5.938444 48 H 4.615492 3.536415 4.889431 3.290641 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436828 6.405710 0.000000 9 N 9.177462 11.272470 7.630925 0.000000 10 C 1.319218 1.359549 5.720204 9.960092 0.000000 11 C 2.202878 1.318052 5.640472 11.335008 2.086254 12 C 2.428617 3.600622 3.343681 10.006085 3.468298 13 C 3.282240 4.354650 2.974712 10.029496 4.250831 14 C 4.603912 5.853079 2.480028 10.054712 5.700597 15 C 5.696967 6.841722 3.169456 10.357585 6.707056 16 C 4.717209 6.410198 1.300509 8.887024 5.976553 17 C 6.056513 8.053261 2.307887 7.753946 7.374193 18 C 5.254225 7.365541 1.381110 6.861773 6.557974 19 C 8.247704 10.398021 6.490365 1.157463 9.113829 20 C 5.635990 7.865971 2.466336 5.387514 6.860052 21 C 6.546151 8.797786 3.730682 4.830941 7.734412 22 C 7.268080 9.521951 4.876203 3.507835 8.350099 23 C 7.187024 9.399098 5.083941 2.596179 8.171462 24 C 6.365403 8.529405 4.251003 3.510837 7.343863 25 C 5.534614 7.720438 2.869713 4.834514 6.643807 26 C 3.992309 4.266897 4.441662 11.393029 4.587090 27 C 4.337150 4.297057 5.230357 11.618135 4.655448 28 C 5.409000 4.840130 6.579274 12.950004 5.483261 29 C 6.104356 5.325971 7.232530 14.005819 6.175499 30 C 5.864740 5.297520 6.688169 13.827660 6.123235 31 C 4.876343 4.788328 5.350249 12.582652 5.378704 32 H 2.098565 2.150842 6.344205 9.674621 1.080385 33 H 3.230979 2.148501 6.123962 12.272620 3.147721 34 H 3.130891 4.877392 2.023058 8.196994 4.237162 35 H 5.105589 6.117025 3.321581 10.946898 6.145492 36 H 6.932585 8.954705 3.349821 7.703172 8.239642 37 H 6.911641 9.119051 4.066199 5.637299 8.128132 38 H 8.099655 10.338011 5.836168 3.483493 9.153878 39 H 6.624495 8.674290 4.894679 3.489131 7.477906 40 H 5.119044 7.192668 2.519459 5.651796 6.197716 41 H 4.123077 4.345937 5.001585 10.847165 4.440237 42 H 7.042402 6.034599 8.308233 15.017951 6.986512 43 H 6.661944 5.989365 7.432219 14.714603 6.902748 44 H 3.259393 3.979991 4.039781 10.911137 4.128402 45 H 2.504564 4.191964 2.723095 9.139601 3.742410 46 H 5.560762 6.838823 2.974281 9.622576 6.552443 47 H 6.609013 7.846264 3.468888 10.533219 7.683289 48 H 6.028159 6.827847 4.174217 11.317462 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758569 2.549907 1.560319 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956590 2.519847 1.506411 2.483349 17 C 7.213110 4.763305 4.814469 3.913882 4.678582 18 C 6.663061 4.352661 4.273816 3.671170 4.347920 19 C 10.375040 8.932757 8.948893 8.928043 9.261656 20 C 7.379228 5.329546 5.293729 4.938768 5.480229 21 C 8.365592 6.359008 6.528075 6.144450 6.770241 22 C 9.247332 7.439734 7.599386 7.344417 7.884469 23 C 9.247090 7.634395 7.638518 7.541368 7.924484 24 C 8.364114 6.803421 6.618817 6.603727 6.863841 25 C 7.384418 5.606224 5.361143 5.240570 5.552985 26 C 3.205701 2.504699 1.524033 2.531524 3.010246 27 C 3.563771 3.561934 2.535709 3.626292 3.682869 28 C 4.200001 4.691982 3.806509 4.772758 4.695400 29 C 4.524833 5.047551 4.346576 5.123208 5.149165 30 C 4.242788 4.364587 3.842772 4.415541 4.690383 31 C 3.589837 3.090096 2.554055 3.111795 3.649895 32 H 3.129051 4.453273 5.177146 6.603832 7.549710 33 H 1.081621 2.862440 3.524235 4.819368 5.837323 34 H 4.268242 2.617543 1.931586 2.542246 3.114026 35 H 4.899232 2.769260 2.166084 1.093398 2.161026 36 H 8.139312 5.721700 5.872901 4.949942 5.678934 37 H 8.602069 6.501541 6.806642 6.302920 7.046982 38 H 10.085885 8.298497 8.558899 8.276390 8.866779 39 H 8.617514 7.270685 6.970688 7.085672 7.207268 40 H 6.831038 5.126549 4.649522 4.615093 4.773636 41 H 3.850621 3.808924 2.735909 3.877732 3.826524 42 H 5.347975 6.092029 5.429414 6.175793 6.119887 43 H 4.909745 5.041609 4.687472 5.084967 5.407194 44 H 2.750822 1.091680 2.187204 2.820507 4.242215 45 H 3.314889 1.091709 2.179466 2.760032 4.183188 46 H 5.977167 4.191800 2.764449 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171484 1.092275 48 H 5.787802 4.240592 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237666 5.764879 10.338649 6.787226 27 C 4.890997 7.260242 6.598826 10.626961 7.436414 28 C 6.141500 8.544422 7.948743 11.976800 8.818222 29 C 6.575619 8.973486 8.566962 12.993195 9.585391 30 C 5.852705 8.172980 7.947435 12.766194 9.097028 31 C 4.503402 6.807085 6.584408 11.502310 7.754229 32 H 6.765170 7.987397 7.079933 8.921744 7.171906 33 H 5.695444 7.607649 7.195564 11.282187 8.062644 34 H 2.528595 4.285028 3.268249 7.144371 3.860611 35 H 2.120205 4.255056 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738432 2.724065 4.589790 2.159492 38 H 6.862800 5.072330 4.650898 2.670714 3.405995 39 H 6.184628 5.877626 4.636229 2.672975 3.405275 40 H 3.772194 4.022549 2.682770 4.600787 2.148847 41 H 4.930737 7.192729 6.354896 9.899626 7.007732 42 H 7.641419 10.040513 9.645604 14.019811 10.659511 43 H 6.483963 8.708273 8.626723 13.635178 9.850060 44 H 3.354164 5.081523 4.947940 9.821588 6.066603 45 H 2.562936 3.917204 3.497391 8.054356 4.422369 46 H 2.755920 4.794828 4.180331 8.563310 5.076344 47 H 2.696833 4.495071 4.398514 9.429362 5.584015 48 H 3.437352 5.711761 5.402551 10.237547 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043962 9.095291 9.064662 7.974351 6.757405 27 C 8.753681 9.675549 9.449540 8.246409 7.150942 28 C 10.135466 11.061953 10.819594 9.598911 8.523083 29 C 10.860846 11.886304 11.773402 10.611640 9.455966 30 C 10.304097 11.426241 11.474093 10.408339 9.168037 31 C 8.939524 10.082252 10.184393 9.166574 7.897622 32 H 7.961452 8.409804 8.122356 7.342266 6.833046 33 H 9.074334 10.042587 10.102578 9.204885 8.143760 34 H 5.179009 6.061200 5.892628 4.777455 3.602357 35 H 6.795755 8.068046 8.396393 7.547402 6.171041 36 H 2.926243 4.245355 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346631 9.153966 8.794080 7.535910 6.541452 42 H 11.940585 12.956661 12.818192 11.637409 10.501600 43 H 11.006182 12.180319 12.314502 11.298487 10.026350 44 H 7.009793 8.170408 8.493590 7.737345 6.503345 45 H 5.354438 6.448455 6.740277 6.029081 4.845199 46 H 6.433726 7.419216 7.289195 6.132014 4.900378 47 H 6.785132 7.937613 8.078436 7.110124 5.798167 48 H 7.830433 8.931639 8.923149 7.811611 6.529220 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489719 6.288511 7.070871 7.125295 33 H 3.023682 3.474728 3.842831 3.850823 3.438838 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020371 4.968550 5.018166 4.061894 36 H 7.288556 8.333954 9.611408 10.006650 9.159540 37 H 8.325728 9.173659 10.536548 11.145105 10.464821 38 H 10.067697 10.692640 12.078837 12.871373 12.364731 39 H 8.216016 8.306844 9.612545 10.720274 10.656640 40 H 5.950267 6.228688 7.581899 8.567278 8.372379 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470862 5.686727 6.108036 5.410790 46 H 3.350500 3.703018 4.814127 5.530157 5.300862 47 H 4.011211 4.738137 5.668123 6.001983 5.446023 48 H 2.670074 3.182471 3.949132 4.294577 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862885 4.853647 0.000000 35 H 2.791646 7.124065 4.752214 3.541859 0.000000 36 H 7.798269 8.806771 8.537923 5.323974 5.198300 37 H 9.082744 8.425463 9.242974 5.705993 6.799966 38 H 11.007760 9.174114 10.884061 7.083630 8.937505 39 H 9.486306 7.381420 9.486335 5.055310 8.092463 40 H 7.157376 6.448771 7.553621 2.814710 5.629191 41 H 3.371398 5.128030 4.042775 3.179068 4.515197 42 H 3.388392 7.834737 4.611957 6.934997 6.025919 43 H 2.133653 7.924414 3.976077 6.558098 4.528855 44 H 2.785123 5.162858 2.717445 3.615222 2.595561 45 H 4.093637 4.587898 3.808333 2.507211 3.089912 46 H 4.294054 7.284426 6.152557 2.665246 3.062199 47 H 4.448210 8.523818 6.767994 3.942091 2.518465 48 H 3.120804 7.771672 5.644179 3.757214 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310841 0.000000 38 H 4.712568 2.467077 0.000000 39 H 6.288176 4.957762 4.297555 0.000000 40 H 4.745743 4.295140 4.958358 2.482345 0.000000 41 H 8.269454 8.879619 10.194084 7.491490 5.571822 42 H 11.069001 12.228247 13.945828 11.707585 9.593805 43 H 9.642452 11.080577 13.085175 11.601540 9.275527 44 H 5.970041 7.005028 8.972198 8.267512 6.075641 45 H 4.825223 5.458126 7.269049 6.604368 4.537477 46 H 5.807196 6.869190 8.447694 6.360231 4.012922 47 H 5.387695 6.975037 8.873106 7.526444 5.129197 48 H 6.709987 8.108909 9.924248 8.078606 5.685040 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941255 4.488309 0.000000 45 H 4.550861 7.162897 6.057595 1.779488 0.000000 46 H 3.532096 6.495025 6.137266 4.755935 4.368286 47 H 4.903772 6.924692 6.030564 4.929582 4.843700 48 H 3.521090 5.198994 4.637153 4.447560 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244513825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000023 0.000013 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000026 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2034 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3026 2459. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000004289 -0.000002108 2 9 -0.000001076 -0.000001904 -0.000000591 3 9 0.000002057 0.000004310 0.000001471 4 8 0.000000820 0.000001379 0.000000327 5 7 -0.000002940 0.000001239 0.000001219 6 7 -0.000003074 0.000002031 0.000002049 7 7 -0.000004141 0.000003155 0.000002742 8 7 0.000000858 -0.000001318 -0.000000712 9 7 0.000001298 0.000001658 0.000000488 10 6 -0.000003685 0.000003306 0.000002714 11 6 -0.000003589 0.000001817 0.000002023 12 6 -0.000002052 -0.000000396 0.000000442 13 6 -0.000000089 -0.000000016 -0.000000055 14 6 0.000000893 -0.000001478 -0.000001088 15 6 0.000002936 -0.000001201 -0.000001501 16 6 0.000000709 -0.000002244 -0.000001284 17 6 0.000000093 -0.000004000 -0.000001990 18 6 0.000000471 -0.000002276 -0.000001284 19 6 0.000000918 0.000001047 -0.000000113 20 6 0.000000586 -0.000001439 -0.000000915 21 6 -0.000000154 -0.000002227 -0.000001044 22 6 0.000000208 -0.000001572 -0.000000719 23 6 0.000000959 0.000000165 -0.000000176 24 6 0.000001748 0.000000958 0.000000180 25 6 0.000001468 0.000000183 -0.000000343 26 6 0.000000105 0.000000701 0.000000171 27 6 0.000000959 0.000002253 0.000000844 28 6 0.000001112 0.000002845 0.000001021 29 6 0.000000490 0.000001846 0.000000770 30 6 -0.000000279 0.000000206 0.000000302 31 6 -0.000000408 -0.000000306 -0.000000058 32 1 -0.000004109 0.000004237 0.000003333 33 1 -0.000003508 0.000001307 0.000001812 34 1 0.000000619 0.000000789 0.000000313 35 1 0.000000318 -0.000002554 -0.000001342 36 1 -0.000000267 -0.000004923 -0.000002333 37 1 -0.000000904 -0.000003481 -0.000001435 38 1 -0.000000575 -0.000002068 -0.000000883 39 1 0.000002344 0.000002266 0.000000363 40 1 0.000002098 0.000000809 -0.000000253 41 1 0.000001536 0.000003012 0.000001011 42 1 0.000000715 0.000002342 0.000000900 43 1 -0.000000713 -0.000000596 -0.000000060 44 1 -0.000002619 -0.000001315 0.000000182 45 1 -0.000002206 -0.000000888 0.000000242 46 1 0.000003499 -0.000000256 -0.000001126 47 1 0.000003521 -0.000002323 -0.000002211 48 1 0.000003140 -0.000000791 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004923 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000075 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 2.50D-11 DEPred=-2.61D-11 R=-9.59D-01 Trust test=-9.59D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.60644781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 -0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00001 -0.00001 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16886 0.00000 0.00000 -0.00000 -0.00000 1.16886 D6 -0.95556 -0.00000 0.00000 -0.00000 -0.00000 -0.95556 D7 -3.05165 0.00000 0.00000 -0.00000 -0.00000 -3.05165 D8 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 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D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.767914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964128 7.929897 6.648866 2 9 0 -2.037567 10.789946 2.893233 3 9 0 2.327131 9.578277 -0.075647 4 8 0 1.106916 8.410589 4.411566 5 7 0 1.141269 11.148659 5.065995 6 7 0 2.166207 10.869300 5.895511 7 7 0 2.746645 12.497951 4.439402 8 7 0 -0.478321 7.356341 6.487916 9 7 0 3.707284 4.247088 12.059656 10 6 0 3.101880 11.703079 5.483605 11 6 0 1.508031 12.114891 4.202000 12 6 0 -0.087007 10.386179 5.128832 13 6 0 -0.047951 9.169273 4.169090 14 6 0 -1.327997 8.296895 4.356260 15 6 0 -1.292893 7.067525 3.438559 16 6 0 -1.457414 7.850994 5.789332 17 6 0 -2.195861 7.247623 8.025634 18 6 0 -0.874422 7.014057 7.765966 19 6 0 2.936641 4.718729 11.336202 20 6 0 0.109127 6.433434 8.698338 21 6 0 -0.140618 6.390727 10.075608 22 6 0 0.781067 5.827113 10.943560 23 6 0 1.976462 5.303340 10.438320 24 6 0 2.241975 5.350241 9.066013 25 6 0 1.311261 5.912906 8.205223 26 6 0 0.046131 9.669476 2.732558 27 6 0 1.161506 9.374754 1.949899 28 6 0 1.245192 9.874597 0.659131 29 6 0 0.256637 10.669369 0.100963 30 6 0 -0.860704 10.970377 0.873282 31 6 0 -0.943754 10.468666 2.161028 32 1 0 4.072729 11.744234 5.955823 33 1 0 0.845910 12.498890 3.437773 34 1 0 1.017187 8.018937 5.297463 35 1 0 -2.197840 8.911702 4.109470 36 1 0 -2.752774 7.038172 8.926549 37 1 0 -1.053543 6.817882 10.477047 38 1 0 0.587993 5.797009 12.009901 39 1 0 3.171693 4.944691 8.683188 40 1 0 1.506379 5.947846 7.139673 41 1 0 1.959974 8.766579 2.354903 42 1 0 0.366802 11.039901 -0.910995 43 1 0 -1.666934 11.587406 0.494322 44 1 0 -0.928732 11.038037 4.887290 45 1 0 -0.183384 10.043581 6.160902 46 1 0 -0.398680 6.477201 3.647635 47 1 0 -2.175100 6.444814 3.602899 48 1 0 -1.273763 7.373834 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810736 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670115 4.225452 4.794528 0.000000 5 N 5.451623 3.867114 5.505348 2.815402 0.000000 6 N 5.960535 5.166400 6.111250 3.060957 1.347826 7 N 7.639489 5.310048 5.393159 4.404091 2.188708 8 N 2.556190 5.209859 7.475822 2.817027 4.361949 9 N 9.345987 12.642611 13.326365 9.087901 10.155167 10 C 7.238175 5.827328 6.001692 3.996203 2.079849 11 C 6.595569 4.004949 5.040199 3.731844 1.347073 12 C 4.076966 2.994264 5.793736 2.417205 1.447062 13 C 4.023610 2.865827 4.881198 1.402894 2.477227 14 C 2.840362 2.976447 5.885890 2.438193 3.838432 15 C 3.720589 3.835144 5.635433 2.917130 5.022882 16 C 1.736436 4.166702 7.190569 2.964317 4.260395 17 C 1.717912 6.238160 9.566617 5.032128 5.925705 18 C 2.540383 6.273258 8.849636 4.138599 5.333646 19 C 8.191569 11.527625 12.418415 8.057811 9.158758 20 C 3.985553 7.568800 9.580835 4.825053 6.040908 21 C 4.699343 8.633543 10.922374 6.141463 7.026904 22 C 6.073927 9.868241 11.742422 7.031890 7.936899 23 C 6.757824 10.155964 11.355244 6.836145 7.982930 24 C 6.292911 9.274054 10.072413 5.684890 7.129751 25 C 4.976892 7.950937 9.112615 4.546649 6.107107 26 C 5.236913 2.371300 3.619019 2.351410 2.971908 27 C 6.417848 3.623081 2.345834 2.644315 3.585695 28 C 7.574772 4.074994 1.341006 4.030286 4.588517 29 C 7.794426 3.615893 2.347044 4.940279 5.065949 30 C 6.857572 2.344731 3.605648 4.789937 4.649573 31 C 5.537865 1.354906 4.061305 3.675030 3.639856 32 H 8.034105 6.901148 6.642072 4.721649 3.120891 33 H 6.760415 3.395799 4.802927 4.210772 2.135760 34 H 4.205365 4.773923 5.746113 0.972758 3.140722 35 H 2.828369 2.243373 6.199588 3.356156 4.131412 36 H 2.455134 7.140604 10.644111 6.096376 6.852995 37 H 4.420620 8.617414 11.419636 6.632824 7.269959 38 H 6.775505 10.720850 12.782139 8.052005 8.784310 39 H 7.120269 9.737914 9.944878 5.875586 7.462970 40 H 4.914758 7.351036 8.118775 3.696923 5.610873 41 H 6.586725 4.512665 2.588674 2.254839 3.700622 42 H 8.827159 4.507285 2.583996 5.982533 6.027939 43 H 7.275884 2.555011 4.507107 5.755971 5.383187 44 H 4.111755 2.295066 6.112470 3.357627 2.080644 45 H 3.526799 3.830498 6.738971 2.718770 2.043214 46 H 4.207047 4.674916 5.559636 2.566788 5.119152 47 H 3.479361 4.404851 6.604572 3.910223 5.938444 48 H 4.615477 3.536416 4.889427 3.290643 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436818 6.405698 0.000000 9 N 9.177434 11.272438 7.630926 0.000000 10 C 1.319218 1.359549 5.720192 9.960058 0.000000 11 C 2.202878 1.318052 5.640460 11.334981 2.086254 12 C 2.428616 3.600623 3.343673 10.006068 3.468297 13 C 3.282243 4.354646 2.974709 10.029493 4.250830 14 C 4.603914 5.853076 2.480030 10.054716 5.700597 15 C 5.696971 6.841717 3.169466 10.357603 6.707056 16 C 4.717211 6.410199 1.300509 8.887025 5.976553 17 C 6.056534 8.053283 2.307886 7.753945 7.374215 18 C 5.254229 7.365545 1.381110 6.861773 6.557977 19 C 8.247679 10.397992 6.490366 1.157463 9.113799 20 C 5.635985 7.865965 2.466337 5.387514 6.860046 21 C 6.546165 8.797801 3.730683 4.830940 7.734427 22 C 7.268086 9.521957 4.876204 3.507833 8.350105 23 C 7.187004 9.399076 5.083942 2.596179 8.171439 24 C 6.365362 8.529360 4.251004 3.510837 7.343816 25 C 5.534578 7.720399 2.869713 4.834514 6.643766 26 C 3.992314 4.266892 4.441661 11.393028 4.587091 27 C 4.337159 4.297052 5.230356 11.618139 4.655451 28 C 5.409009 4.840124 6.579274 12.950009 5.483264 29 C 6.104361 5.325965 7.232530 14.005821 6.175500 30 C 5.864741 5.297515 6.688168 13.827657 6.123235 31 C 4.876344 4.788323 5.350247 12.582648 5.378703 32 H 2.098565 2.150842 6.344193 9.674582 1.080385 33 H 3.230979 2.148501 6.123950 12.272594 3.147721 34 H 3.130891 4.877383 2.023056 8.196994 4.237156 35 H 5.105589 6.117024 3.321580 10.946897 6.145491 36 H 6.932612 8.954736 3.349820 7.703171 8.239671 37 H 6.911675 9.119089 4.066200 5.637296 8.128170 38 H 8.099671 10.338030 5.836169 3.483491 9.153897 39 H 6.624435 8.674222 4.894679 3.489133 7.477834 40 H 5.118986 7.192607 2.519460 5.651796 6.197651 41 H 4.123091 4.345932 5.001585 10.847172 4.440243 42 H 7.042407 6.034593 8.308233 15.017954 6.986513 43 H 6.661943 5.989360 7.432218 14.714599 6.902747 44 H 3.259391 3.979994 4.039772 10.911117 4.128402 45 H 2.504560 4.191965 2.723083 9.139580 3.742408 46 H 5.560768 6.838816 2.974294 9.622601 6.552443 47 H 6.609017 7.846260 3.468900 10.533242 7.683288 48 H 6.028163 6.827841 4.174226 11.317482 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822707 3.914671 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483349 17 C 7.213132 4.763324 4.814477 3.913881 4.678572 18 C 6.663065 4.352665 4.273818 3.671171 4.347922 19 C 10.375016 8.932741 8.948890 8.928046 9.261672 20 C 7.379223 5.329543 5.293730 4.938770 5.480237 21 C 8.365606 6.359017 6.528083 6.144452 6.770245 22 C 9.247338 7.439737 7.599392 7.344420 7.884477 23 C 9.247071 7.634383 7.638516 7.541371 7.924499 24 C 8.364077 6.803397 6.618808 6.603730 6.863861 25 C 7.384384 5.606202 5.361134 5.240573 5.553004 26 C 3.205693 2.504699 1.524033 2.531524 3.010244 27 C 3.563760 3.561936 2.535709 3.626290 3.682865 28 C 4.199991 4.691982 3.806509 4.772757 4.695397 29 C 4.524823 5.047550 4.346576 5.123207 5.149163 30 C 4.242780 4.364585 3.842772 4.415541 4.690383 31 C 3.589829 3.090094 2.554055 3.111796 3.649896 32 H 3.129051 4.453272 5.177147 6.603832 7.549711 33 H 1.081621 2.862440 3.524225 4.819362 5.837311 34 H 4.268232 2.617540 1.931585 2.542246 3.114030 35 H 4.899231 2.769259 2.166084 1.093398 2.161027 36 H 8.139342 5.721723 5.872910 4.949941 5.678921 37 H 8.602103 6.501564 6.806657 6.302923 7.046979 38 H 10.085902 8.298507 8.558908 8.276393 8.866783 39 H 8.617458 7.270650 6.970673 7.085675 7.207294 40 H 6.830985 5.126514 4.649505 4.615095 4.773662 41 H 3.850612 3.808926 2.735909 3.877730 3.826518 42 H 5.347965 6.092029 5.429414 6.175792 6.119885 43 H 4.909737 5.041607 4.687472 5.084968 5.407195 44 H 2.750827 1.091679 2.187205 2.820508 4.242216 45 H 3.314891 1.091709 2.179466 2.760033 4.183188 46 H 5.977158 4.191801 2.764449 2.162653 1.091702 47 H 6.787794 4.714124 3.502572 2.171484 1.092275 48 H 5.787793 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455439 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937290 3.764351 2.456649 2.420234 25 C 4.154308 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237671 5.764881 10.338647 6.787228 27 C 4.890996 7.260245 6.598828 10.626964 7.436417 28 C 6.141500 8.544425 7.948745 11.976803 8.818225 29 C 6.575619 8.973489 8.566964 12.993196 9.585393 30 C 5.852706 8.172985 7.947436 12.766191 9.097028 31 C 4.503403 6.807091 6.584410 11.502306 7.754229 32 H 6.765170 7.987418 7.079936 8.921709 7.171898 33 H 5.695443 7.607670 7.195567 11.282165 8.062639 34 H 2.528595 4.285034 3.268252 7.144371 3.860614 35 H 2.120205 4.255055 4.326944 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817167 2.738429 2.724065 4.589789 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184629 5.877628 4.636229 2.672974 3.405275 40 H 3.772196 4.022552 2.682771 4.600786 2.148847 41 H 4.930735 7.192731 6.354898 9.899632 7.007736 42 H 7.641419 10.040516 9.645606 14.019812 10.659513 43 H 6.483965 8.708279 8.626725 13.635174 9.850060 44 H 3.354166 5.081541 4.947943 9.821570 6.066598 45 H 2.562939 3.917227 3.497395 8.054336 4.422364 46 H 2.755920 4.794818 4.180334 8.563332 5.076355 47 H 2.696833 4.495055 4.398514 9.429382 5.584024 48 H 3.437351 5.711751 5.402553 10.237564 6.526033 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064661 7.974345 6.757399 27 C 8.753691 9.675559 9.449543 8.246406 7.150938 28 C 10.135476 11.061963 10.819597 9.598908 8.523079 29 C 10.860854 11.886311 11.773403 10.611636 9.455962 30 C 10.304103 11.426245 11.474091 10.408333 9.168032 31 C 8.939530 10.082256 10.184390 9.166567 7.897616 32 H 7.961467 8.409809 8.122329 7.342213 6.833001 33 H 9.074346 10.042592 10.102561 9.204850 8.143729 34 H 5.179020 6.061209 5.892629 4.777448 3.602348 35 H 6.795755 8.068045 8.396392 7.547402 6.171042 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153978 8.794085 7.535907 6.541447 42 H 11.940593 12.956669 12.818194 11.637405 10.501596 43 H 11.006187 12.180323 12.314500 11.298481 10.026345 44 H 7.009798 8.170408 8.493576 7.737321 6.503324 45 H 5.354447 6.448456 6.740261 6.029052 4.845171 46 H 6.433733 7.419228 7.289215 6.132040 4.900402 47 H 6.785132 7.937618 8.078454 7.110152 5.798192 48 H 7.830437 8.931648 8.923163 7.811631 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489725 6.288518 7.070876 7.125296 33 H 3.023666 3.474707 3.842809 3.850803 3.438822 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968549 5.018166 4.061896 36 H 7.288563 8.333958 9.611412 10.006654 9.159546 37 H 8.325742 9.173674 10.536563 11.145118 10.464832 38 H 10.067706 10.692653 12.078850 12.871383 12.364738 39 H 8.216004 8.306834 9.612537 10.720265 10.656629 40 H 5.950253 6.228675 7.581887 8.567268 8.372369 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894575 4.944688 4.015154 45 H 3.456323 4.470862 5.686727 6.108035 5.410789 46 H 3.350499 3.703013 4.814123 5.530154 5.300862 47 H 4.011210 4.738133 5.668120 6.001981 5.446023 48 H 2.670072 3.182467 3.949128 4.294574 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992455 4.162024 0.000000 34 H 4.436630 4.862881 4.853634 0.000000 35 H 2.791647 7.124065 4.752211 3.541858 0.000000 36 H 7.798276 8.806800 8.537952 5.323980 5.198299 37 H 9.082755 8.425501 9.243005 5.706009 6.799965 38 H 11.007767 9.174134 10.884076 7.083643 8.937504 39 H 9.486294 7.381339 9.486283 5.055295 8.092463 40 H 7.157364 6.448703 7.553572 2.814687 5.629192 41 H 3.371398 5.128040 4.042757 3.179069 4.515195 42 H 3.388391 7.834742 4.611938 6.934997 6.025919 43 H 2.133653 7.924413 3.976065 6.558098 4.528857 44 H 2.785123 5.162857 2.717452 3.615219 2.595562 45 H 4.093635 4.587895 3.808336 2.507205 3.089912 46 H 4.294054 7.284427 6.152543 2.665252 3.062199 47 H 4.448212 8.523818 6.767984 3.942095 2.518465 48 H 3.120804 7.771674 5.644163 3.757218 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879636 10.194100 7.491481 5.571807 42 H 11.069005 12.228260 13.945839 11.707577 9.593796 43 H 9.642459 11.080586 13.085181 11.601530 9.275518 44 H 5.970064 7.005046 8.972203 8.267478 6.075610 45 H 4.825251 5.458151 7.269057 6.604328 4.537436 46 H 5.807183 6.869191 8.447703 6.360263 4.012953 47 H 5.387674 6.975026 8.873107 7.526480 5.129233 48 H 6.709975 8.108907 9.924254 8.078631 5.685064 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941256 4.488308 0.000000 45 H 4.550862 7.162897 6.057594 1.779487 0.000000 46 H 3.532090 6.495022 6.137267 4.755936 4.368287 47 H 4.903766 6.924690 6.030566 4.929584 4.843701 48 H 3.521085 5.198991 4.637153 4.447561 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2245225223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000006 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3084 757. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000004433 -0.000002151 2 9 -0.000001368 -0.000001818 -0.000000446 3 9 0.000001827 0.000004408 0.000001590 4 8 0.000000689 0.000001088 0.000000607 5 7 -0.000002983 0.000001133 0.000001624 6 7 -0.000002718 0.000001848 0.000001628 7 7 -0.000003884 0.000002882 0.000002669 8 7 0.000000605 -0.000001349 -0.000001052 9 7 0.000001160 0.000001641 0.000000235 10 6 -0.000003993 0.000003568 0.000003092 11 6 -0.000003834 0.000001927 0.000002199 12 6 -0.000001849 -0.000000574 0.000000283 13 6 -0.000000207 0.000000218 0.000000135 14 6 0.000001299 -0.000001491 -0.000000920 15 6 0.000002899 -0.000001203 -0.000001331 16 6 0.000000494 -0.000002368 -0.000001221 17 6 -0.000000027 -0.000003893 -0.000001753 18 6 0.000000445 -0.000002242 -0.000001289 19 6 0.000001299 0.000000881 0.000000497 20 6 0.000000658 -0.000001433 -0.000000840 21 6 -0.000000083 -0.000002283 -0.000001127 22 6 -0.000000049 -0.000001365 -0.000000810 23 6 0.000000944 0.000000154 -0.000000213 24 6 0.000001480 0.000001075 -0.000000198 25 6 0.000001517 0.000000182 -0.000000354 26 6 0.000000350 0.000000489 0.000000244 27 6 0.000001212 0.000002152 0.000000677 28 6 0.000001053 0.000002813 0.000001048 29 6 0.000000835 0.000001814 0.000000573 30 6 -0.000000181 0.000000255 0.000000064 31 6 -0.000000481 -0.000000375 -0.000000064 32 1 -0.000004071 0.000004272 0.000003317 33 1 -0.000003567 0.000001470 0.000001587 34 1 0.000000740 0.000000954 0.000000023 35 1 0.000000240 -0.000002504 -0.000001393 36 1 -0.000000232 -0.000004915 -0.000002306 37 1 -0.000000893 -0.000003418 -0.000001400 38 1 -0.000000540 -0.000002065 -0.000000810 39 1 0.000002416 0.000002174 0.000000366 40 1 0.000002069 0.000000790 -0.000000248 41 1 0.000001437 0.000003142 0.000001021 42 1 0.000000671 0.000002304 0.000000993 43 1 -0.000000846 -0.000000576 -0.000000051 44 1 -0.000002745 -0.000001221 0.000000072 45 1 -0.000002192 -0.000000789 0.000000262 46 1 0.000003451 -0.000000158 -0.000001186 47 1 0.000003514 -0.000002333 -0.000002209 48 1 0.000003193 -0.000000826 -0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000076 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -2.77D-11 DEPred=-1.77D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.77067111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 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 0.000094 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.379678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929922 6.648875 2 9 0 -2.037571 10.789935 2.893221 3 9 0 2.327138 9.578276 -0.075645 4 8 0 1.106920 8.410599 4.411571 5 7 0 1.141258 11.148672 5.065998 6 7 0 2.166199 10.869310 5.895510 7 7 0 2.746628 12.497974 4.439413 8 7 0 -0.478319 7.356339 6.487916 9 7 0 3.707273 4.247043 12.059641 10 6 0 3.101866 11.703097 5.483611 11 6 0 1.508014 12.114913 4.202011 12 6 0 -0.087015 10.386186 5.128829 13 6 0 -0.047949 9.169277 4.169090 14 6 0 -1.327991 8.296894 4.356260 15 6 0 -1.292877 7.067520 3.438566 16 6 0 -1.457410 7.850998 5.789334 17 6 0 -2.195852 7.247650 8.025644 18 6 0 -0.874417 7.014067 7.765969 19 6 0 2.936633 4.718697 11.336193 20 6 0 0.109129 6.433437 8.698339 21 6 0 -0.140606 6.390742 10.075611 22 6 0 0.781075 5.827118 10.943560 23 6 0 1.976458 5.303322 10.438315 24 6 0 2.241962 5.350210 9.066005 25 6 0 1.311251 5.912886 8.205219 26 6 0 0.046133 9.669475 2.732556 27 6 0 1.161512 9.374756 1.949900 28 6 0 1.245197 9.874593 0.659130 29 6 0 0.256639 10.669356 0.100955 30 6 0 -0.860706 10.970361 0.873271 31 6 0 -0.943756 10.468656 2.161020 32 1 0 4.072717 11.744253 5.955828 33 1 0 0.845891 12.498916 3.437787 34 1 0 1.017191 8.018946 5.297468 35 1 0 -2.197837 8.911694 4.109464 36 1 0 -2.752762 7.038209 8.926563 37 1 0 -1.053522 6.817916 10.477053 38 1 0 0.588008 5.797023 12.009902 39 1 0 3.171670 4.944642 8.683176 40 1 0 1.506361 5.947816 7.139667 41 1 0 1.959983 8.766589 2.354910 42 1 0 0.366803 11.039882 -0.911005 43 1 0 -1.666940 11.587382 0.494307 44 1 0 -0.928741 11.038041 4.887278 45 1 0 -0.183398 10.043591 6.160899 46 1 0 -0.398662 6.477200 3.647650 47 1 0 -2.175082 6.444805 3.602904 48 1 0 -1.273741 7.373822 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810727 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670111 4.225453 4.794529 0.000000 5 N 5.451602 3.867119 5.505357 2.815404 0.000000 6 N 5.960513 5.166403 6.111249 3.060949 1.347826 7 N 7.639467 5.310054 5.393177 4.404095 2.188708 8 N 2.556190 5.209863 7.475822 2.817029 4.361957 9 N 9.345986 12.642623 13.326364 9.087904 10.155193 10 C 7.238154 5.827333 6.001699 3.996201 2.079849 11 C 6.595548 4.004956 5.040221 3.731854 1.347073 12 C 4.076947 2.994265 5.793738 2.417205 1.447061 13 C 4.023603 2.865828 4.881198 1.402895 2.477229 14 C 2.840363 2.976447 5.885889 2.438192 3.838431 15 C 3.720601 3.835146 5.635431 2.917126 5.022883 16 C 1.736436 4.166702 7.190568 2.964317 4.260393 17 C 1.717912 6.238157 9.566615 5.032124 5.925688 18 C 2.540383 6.273259 8.849635 4.138597 5.333643 19 C 8.191568 11.527637 12.418415 8.057814 9.158782 20 C 3.985552 7.568804 9.580833 4.825053 6.040913 21 C 4.699343 8.633545 10.922368 6.141457 7.026898 22 C 6.073927 9.868246 11.742417 7.031886 7.936901 23 C 6.757824 10.155973 11.355243 6.836147 7.982948 24 C 6.292909 9.274064 10.072416 5.684897 7.129780 25 C 4.976889 7.950946 9.112618 4.546656 6.107132 26 C 5.236909 2.371301 3.619019 2.351410 2.971914 27 C 6.417845 3.623081 2.345834 2.644315 3.585701 28 C 7.574769 4.074994 1.341005 4.030287 4.588526 29 C 7.794423 3.615894 2.347043 4.940280 5.065960 30 C 6.857566 2.344731 3.605647 4.789938 4.649582 31 C 5.537859 1.354906 4.061304 3.675031 3.639863 32 H 8.034083 6.901152 6.642075 4.721644 3.120891 33 H 6.760397 3.395810 4.802961 4.210787 2.135761 34 H 4.205360 4.773924 5.746113 0.972757 3.140725 35 H 2.828369 2.243372 6.199586 3.356156 4.131414 36 H 2.455135 7.140599 10.644109 6.096372 6.852974 37 H 4.420621 8.617413 11.419627 6.632814 7.269940 38 H 6.775506 10.720854 12.782132 8.051999 8.784306 39 H 7.120266 9.737927 9.944885 5.875599 7.463012 40 H 4.914755 7.351046 8.118782 3.696939 5.610909 41 H 6.586724 4.512665 2.588674 2.254840 3.700626 42 H 8.827155 4.507286 2.583996 5.982534 6.027950 43 H 7.275878 2.555011 4.507107 5.755972 5.383197 44 H 4.111738 2.295065 6.112468 3.357627 2.080643 45 H 3.526773 3.830497 6.738975 2.718774 2.043214 46 H 4.207056 4.674919 5.559638 2.566785 5.119152 47 H 3.479381 4.404851 6.604570 3.910220 5.938444 48 H 4.615489 3.536420 4.889422 3.290638 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405706 0.000000 9 N 9.177464 11.272470 7.630926 0.000000 10 C 1.319218 1.359549 5.720198 9.960092 0.000000 11 C 2.202878 1.318052 5.640470 11.335010 2.086254 12 C 2.428617 3.600622 3.343682 10.006091 3.468298 13 C 3.282238 4.354648 2.974713 10.029500 4.250829 14 C 4.603909 5.853077 2.480028 10.054713 5.700594 15 C 5.696963 6.841720 3.169456 10.357583 6.707053 16 C 4.717205 6.410197 1.300509 8.887024 5.976549 17 C 6.056516 8.053265 2.307887 7.753945 7.374196 18 C 5.254223 7.365541 1.381110 6.861773 6.557972 19 C 8.247705 10.398021 6.490366 1.157463 9.113828 20 C 5.635988 7.865969 2.466336 5.387514 6.860049 21 C 6.546157 8.797792 3.730682 4.830941 7.734417 22 C 7.268086 9.521957 4.876203 3.507835 8.350105 23 C 7.187023 9.399097 5.083942 2.596179 8.171460 24 C 6.365394 8.529395 4.251003 3.510836 7.343852 25 C 5.534603 7.720427 2.869712 4.834514 6.643794 26 C 3.992312 4.266900 4.441663 11.393034 4.587093 27 C 4.337156 4.297063 5.230357 11.618141 4.655454 28 C 5.409009 4.840141 6.579274 12.950011 5.483271 29 C 6.104364 5.325984 7.232531 14.005825 6.175510 30 C 5.864746 5.297530 6.688169 13.827665 6.123244 31 C 4.876347 4.788334 5.350250 12.582656 5.378709 32 H 2.098565 2.150842 6.344197 9.674618 1.080385 33 H 3.230979 2.148501 6.123963 12.272623 3.147721 34 H 3.130886 4.877387 2.023058 8.196998 4.237156 35 H 5.105587 6.117026 3.321581 10.946899 6.145491 36 H 6.932589 8.954711 3.349821 7.703171 8.239647 37 H 6.911652 9.119063 4.066199 5.637299 8.128143 38 H 8.099665 10.338022 5.836168 3.483493 9.153888 39 H 6.624481 8.674274 4.894678 3.489130 7.477888 40 H 5.119025 7.192649 2.519459 5.651795 6.197694 41 H 4.123083 4.345940 5.001586 10.847172 4.440242 42 H 7.042411 6.034614 8.308233 15.017958 6.986525 43 H 6.661950 5.989376 7.432220 14.714608 6.902757 44 H 3.259394 3.979991 4.039783 10.911144 4.128402 45 H 2.504565 4.191964 2.723094 9.139609 3.742411 46 H 5.560757 6.838820 2.974280 9.622572 6.552439 47 H 6.609009 7.846263 3.468889 10.533217 7.683286 48 H 6.028155 6.827846 4.174216 11.317459 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822716 3.914669 2.549685 1.534522 0.000000 16 C 5.430866 2.956591 2.519847 1.506411 2.483348 17 C 7.213116 4.763312 4.814472 3.913882 4.678578 18 C 6.663062 4.352665 4.273818 3.671170 4.347917 19 C 10.375042 8.932762 8.948897 8.928044 9.261654 20 C 7.379228 5.329550 5.293731 4.938768 5.480227 21 C 8.365599 6.359017 6.528080 6.144451 6.770238 22 C 9.247339 7.439743 7.599391 7.344418 7.884466 23 C 9.247091 7.634400 7.638522 7.541369 7.924482 24 C 8.364109 6.803421 6.618817 6.603727 6.863840 25 C 7.384411 5.606223 5.361142 5.240570 5.552984 26 C 3.205707 2.504700 1.524034 2.531523 3.010245 27 C 3.563779 3.561937 2.535709 3.626290 3.682865 28 C 4.200013 4.691984 3.806510 4.772756 4.695396 29 C 4.524846 5.047553 4.346577 5.123207 5.149162 30 C 4.242799 4.364588 3.842772 4.415540 4.690382 31 C 3.589844 3.090096 2.554056 3.111795 3.649896 32 H 3.129051 4.453273 5.177144 6.603828 7.549704 33 H 1.081621 2.862441 3.524238 4.819372 5.837328 34 H 4.268240 2.617543 1.931586 2.542244 3.114024 35 H 4.899235 2.769259 2.166084 1.093398 2.161027 36 H 8.139319 5.721708 5.872905 4.949942 5.678928 37 H 8.602081 6.501553 6.806650 6.302921 7.046978 38 H 10.085896 8.298509 8.558906 8.276391 8.866775 39 H 8.617504 7.270682 6.970686 7.085672 7.207269 40 H 6.831025 5.126543 4.649518 4.615092 4.773638 41 H 3.850627 3.808926 2.735910 3.877730 3.826519 42 H 5.347989 6.092032 5.429415 6.175791 6.119883 43 H 4.909755 5.041610 4.687472 5.084966 5.407194 44 H 2.750821 1.091680 2.187204 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760030 4.183185 46 H 5.977167 4.191799 2.764449 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787804 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937288 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399727 26 C 3.861527 6.237669 5.764881 10.338653 6.787229 27 C 4.890996 7.260243 6.598827 10.626967 7.436417 28 C 6.141499 8.544423 7.948744 11.976806 8.818224 29 C 6.575618 8.973487 8.566963 12.993201 9.585394 30 C 5.852705 8.172982 7.947436 12.766198 9.097030 31 C 4.503403 6.807087 6.584410 11.502315 7.754231 32 H 6.765165 7.987398 7.079929 8.921740 7.171901 33 H 5.695447 7.607656 7.195568 11.282191 8.062646 34 H 2.528594 4.285030 3.268250 7.144375 3.860613 35 H 2.120205 4.255057 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877626 4.636228 2.672974 3.405275 40 H 3.772193 4.022550 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354898 9.899632 7.007735 42 H 7.641418 10.040513 9.645605 14.019816 10.659513 43 H 6.483964 8.708275 8.626725 13.635183 9.850062 44 H 3.354167 5.081533 4.947947 9.821595 6.066608 45 H 2.562935 3.917210 3.497395 8.054363 4.422374 46 H 2.755917 4.794821 4.180326 8.563306 5.076340 47 H 2.696833 4.495066 4.398511 9.429360 5.584013 48 H 3.437351 5.711757 5.402548 10.237544 6.526023 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043968 9.095297 9.064665 7.974352 6.757405 27 C 8.753686 9.675556 9.449545 8.246411 7.150942 28 C 10.135471 11.061960 10.819598 9.598913 8.523082 29 C 10.860851 11.886310 11.773406 10.611641 9.455966 30 C 10.304102 11.426247 11.474097 10.408340 9.168037 31 C 8.939529 10.082258 10.184396 9.166575 7.897622 32 H 7.961456 8.409807 8.122351 7.342251 6.833030 33 H 9.074342 10.042595 10.102581 9.204882 8.143756 34 H 5.179014 6.061205 5.892632 4.777456 3.602357 35 H 6.795757 8.068047 8.396394 7.547402 6.171041 36 H 2.926241 4.245354 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346637 9.153973 8.794085 7.535911 6.541452 42 H 11.940590 12.956667 12.818196 11.637410 10.501600 43 H 11.006187 12.180325 12.314506 11.298488 10.026350 44 H 7.009803 8.170418 8.493597 7.737346 6.503346 45 H 5.354448 6.448465 6.740283 6.029082 4.845198 46 H 6.433720 7.419211 7.289191 6.132012 4.900376 47 H 6.785127 7.937608 8.078434 7.110125 5.798168 48 H 7.830430 8.931636 8.923146 7.811609 6.529218 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559456 5.489725 6.288521 7.070883 7.125303 33 H 3.023690 3.474737 3.842844 3.850839 3.438851 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018164 4.061893 36 H 7.288559 8.333956 9.611409 10.006651 9.159542 37 H 8.325735 9.173666 10.536555 11.145112 10.464828 38 H 10.067704 10.692648 12.078845 12.871381 12.364738 39 H 8.216015 8.306844 9.612545 10.720274 10.656640 40 H 5.950263 6.228685 7.581895 8.567275 8.372376 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350501 3.703016 4.814125 5.530156 5.300864 47 H 4.011209 4.738132 5.668117 6.001978 5.446021 48 H 2.670072 3.182464 3.949124 4.294572 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992479 4.162024 0.000000 34 H 4.436631 4.862878 4.853647 0.000000 35 H 2.791645 7.124064 4.752220 3.541857 0.000000 36 H 7.798272 8.806775 8.537932 5.323976 5.198300 37 H 9.082751 8.425473 9.242987 5.705999 6.799967 38 H 11.007767 9.174124 10.884073 7.083637 8.937507 39 H 9.486305 7.381397 9.486328 5.055309 8.092462 40 H 7.157373 6.448746 7.553611 2.814705 5.629190 41 H 3.371398 5.128034 4.042783 3.179069 4.515194 42 H 3.388392 7.834750 4.611973 6.934998 6.025916 43 H 2.133653 7.924423 3.976090 6.558098 4.528854 44 H 2.785122 5.162859 2.717444 3.615223 2.595563 45 H 4.093636 4.587898 3.808332 2.507212 3.089909 46 H 4.294056 7.284418 6.152562 2.665243 3.062199 47 H 4.448210 8.523813 6.767999 3.942090 2.518465 48 H 3.120804 7.771667 5.644185 3.757210 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288177 4.957761 4.297554 0.000000 40 H 4.745744 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879626 10.194093 7.491490 5.571818 42 H 11.069002 12.228254 13.945836 11.707585 9.593802 43 H 9.642454 11.080583 13.085182 11.601540 9.275524 44 H 5.970053 7.005042 8.972211 8.267510 6.075637 45 H 4.825231 5.458140 7.269061 6.604366 4.537471 46 H 5.807189 6.869183 8.447688 6.360230 4.012922 47 H 5.387688 6.975029 8.873100 7.526447 5.129202 48 H 6.709983 8.108906 9.924245 8.078605 5.685040 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488308 0.000000 45 H 4.550864 7.162900 6.057595 1.779488 0.000000 46 H 3.532093 6.495024 6.137268 4.755936 4.368284 47 H 4.903767 6.924687 6.030563 4.929584 4.843697 48 H 3.521082 5.198989 4.637153 4.447561 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240501856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000015 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3118 1654. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1110 589. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000004261 -0.000002082 2 9 -0.000001084 -0.000001954 -0.000000635 3 9 0.000002048 0.000004318 0.000001469 4 8 0.000000770 0.000001385 0.000000304 5 7 -0.000002772 0.000001144 0.000001403 6 7 -0.000003284 0.000002157 0.000001956 7 7 -0.000004210 0.000003584 0.000002938 8 7 0.000000866 -0.000001260 -0.000000749 9 7 0.000001254 0.000001691 0.000000495 10 6 -0.000003750 0.000002960 0.000002554 11 6 -0.000003316 0.000001610 0.000001786 12 6 -0.000002115 -0.000000285 0.000000591 13 6 0.000000144 0.000000061 -0.000000083 14 6 0.000000660 -0.000001634 -0.000001151 15 6 0.000002975 -0.000001222 -0.000001522 16 6 0.000000726 -0.000002274 -0.000001256 17 6 0.000000028 -0.000004048 -0.000002032 18 6 0.000000518 -0.000002214 -0.000001343 19 6 0.000001231 0.000000874 0.000000107 20 6 0.000000557 -0.000001439 -0.000000872 21 6 -0.000000195 -0.000002229 -0.000001025 22 6 -0.000000092 -0.000001450 -0.000000635 23 6 0.000000881 0.000000204 -0.000000292 24 6 0.000001818 0.000000949 -0.000000083 25 6 0.000001502 0.000000195 -0.000000395 26 6 0.000000137 0.000000769 0.000000304 27 6 0.000000895 0.000002271 0.000000851 28 6 0.000001261 0.000002766 0.000001043 29 6 0.000000354 0.000001895 0.000000807 30 6 -0.000000283 0.000000210 0.000000297 31 6 -0.000000323 -0.000000305 -0.000000011 32 1 -0.000004126 0.000004280 0.000003310 33 1 -0.000003556 0.000001253 0.000001757 34 1 0.000000687 0.000000843 0.000000281 35 1 0.000000310 -0.000002566 -0.000001299 36 1 -0.000000256 -0.000004933 -0.000002343 37 1 -0.000000878 -0.000003507 -0.000001411 38 1 -0.000000574 -0.000002079 -0.000000806 39 1 0.000002415 0.000002255 0.000000358 40 1 0.000002115 0.000000815 -0.000000226 41 1 0.000001558 0.000002974 0.000001036 42 1 0.000000720 0.000002350 0.000000875 43 1 -0.000000701 -0.000000588 -0.000000056 44 1 -0.000002595 -0.000001346 0.000000207 45 1 -0.000002244 -0.000000898 0.000000248 46 1 0.000003445 -0.000000236 -0.000001161 47 1 0.000003540 -0.000002289 -0.000002196 48 1 0.000003122 -0.000000795 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004933 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000713 RMS 0.000000106 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -5.46D-12 DEPred=-1.38D-11 R= 3.96D-01 Trust test= 3.96D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.09493721D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.034725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964142 7.929860 6.648855 2 9 0 -2.037563 10.789959 2.893241 3 9 0 2.327119 9.578269 -0.075652 4 8 0 1.106909 8.410581 4.411561 5 7 0 1.141283 11.148647 5.065997 6 7 0 2.166216 10.869283 5.895516 7 7 0 2.746672 12.497923 4.439401 8 7 0 -0.478323 7.356351 6.487918 9 7 0 3.707296 4.247130 12.059667 10 6 0 3.101897 11.703051 5.483609 11 6 0 1.508056 12.114870 4.201997 12 6 0 -0.087000 10.386177 5.128835 13 6 0 -0.047954 9.169272 4.169090 14 6 0 -1.328005 8.296902 4.356261 15 6 0 -1.292914 7.067537 3.438553 16 6 0 -1.457420 7.850991 5.789331 17 6 0 -2.195872 7.247586 8.025621 18 6 0 -0.874427 7.014048 7.765962 19 6 0 2.936652 4.718763 11.336210 20 6 0 0.109125 6.433436 8.698337 21 6 0 -0.140632 6.390706 10.075604 22 6 0 0.781056 5.827102 10.943559 23 6 0 1.976468 5.303363 10.438325 24 6 0 2.241994 5.350286 9.066021 25 6 0 1.311276 5.912941 8.205228 26 6 0 0.046127 9.669478 2.732560 27 6 0 1.161499 9.374750 1.949896 28 6 0 1.245185 9.874595 0.659130 29 6 0 0.256634 10.669374 0.100965 30 6 0 -0.860704 10.970388 0.873288 31 6 0 -0.943754 10.468674 2.161033 32 1 0 4.072745 11.744201 5.955829 33 1 0 0.845940 12.498870 3.437766 34 1 0 1.017184 8.018934 5.297461 35 1 0 -2.197845 8.911715 4.109479 36 1 0 -2.752788 7.038118 8.926531 37 1 0 -1.053571 6.817836 10.477039 38 1 0 0.587972 5.796981 12.009898 39 1 0 3.171726 4.944762 8.683200 40 1 0 1.506404 5.947898 7.139681 41 1 0 1.959964 8.766569 2.354898 42 1 0 0.366798 11.039907 -0.910992 43 1 0 -1.666931 11.587422 0.494331 44 1 0 -0.928720 11.038042 4.887294 45 1 0 -0.183378 10.043578 6.160904 46 1 0 -0.398702 6.477206 3.647618 47 1 0 -2.175123 6.444829 3.602895 48 1 0 -1.273790 7.373852 2.390213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810754 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670122 4.225452 4.794527 0.000000 5 N 5.451655 3.867116 5.505347 2.815399 0.000000 6 N 5.960562 5.166402 6.111257 3.060958 1.347826 7 N 7.639521 5.310053 5.393154 4.404084 2.188708 8 N 2.556191 5.209856 7.475820 2.817024 4.361937 9 N 9.345987 12.642602 13.326361 9.087897 10.155136 10 C 7.238204 5.827331 6.001696 3.996200 2.079849 11 C 6.595603 4.004953 5.040188 3.731835 1.347073 12 C 4.076996 2.994264 5.793736 2.417205 1.447062 13 C 4.023621 2.865827 4.881197 1.402894 2.477226 14 C 2.840361 2.976447 5.885889 2.438194 3.838431 15 C 3.720571 3.835139 5.635428 2.917133 5.022882 16 C 1.736437 4.166706 7.190567 2.964317 4.260399 17 C 1.717912 6.238172 9.566617 5.032133 5.925728 18 C 2.540384 6.273260 8.849635 4.138599 5.333648 19 C 8.191569 11.527617 12.418411 8.057806 9.158730 20 C 3.985553 7.568798 9.580833 4.825052 6.040898 21 C 4.699342 8.633546 10.922379 6.141469 7.026910 22 C 6.073926 9.868241 11.742426 7.031894 7.936897 23 C 6.757825 10.155957 11.355240 6.836141 7.982906 24 C 6.292912 9.274042 10.072401 5.684876 7.129708 25 C 4.976893 7.950927 9.112604 4.546635 6.107069 26 C 5.236923 2.371300 3.619019 2.351409 2.971908 27 C 6.417853 3.623081 2.345834 2.644313 3.585694 28 C 7.574776 4.074995 1.341005 4.030285 4.588516 29 C 7.794433 3.615893 2.347044 4.940278 5.065949 30 C 6.857583 2.344731 3.605648 4.789936 4.649574 31 C 5.537878 1.354906 4.061305 3.675029 3.639856 32 H 8.034131 6.901152 6.642081 4.721648 3.120891 33 H 6.760449 3.395803 4.802907 4.210759 2.135759 34 H 4.205373 4.773922 5.746112 0.972758 3.140713 35 H 2.828370 2.243374 6.199591 3.356157 4.131412 36 H 2.455134 7.140619 10.644112 6.096382 6.853025 37 H 4.420619 8.617424 11.419648 6.632838 7.269985 38 H 6.775505 10.720853 12.782147 8.052014 8.784318 39 H 7.120270 9.737897 9.944860 5.875565 7.462911 40 H 4.914761 7.351021 8.118756 3.696896 5.610817 41 H 6.586727 4.512665 2.588674 2.254838 3.700620 42 H 8.827165 4.507285 2.583997 5.982532 6.027939 43 H 7.275897 2.555012 4.507107 5.755971 5.383188 44 H 4.111792 2.295066 6.112468 3.357627 2.080644 45 H 3.526833 3.830497 6.738971 2.718771 2.043214 46 H 4.207031 4.674910 5.559626 2.566791 5.119151 47 H 3.479331 4.404848 6.604569 3.910225 5.938444 48 H 4.615459 3.536407 4.889426 3.290651 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436803 6.405683 0.000000 9 N 9.177396 11.272393 7.630928 0.000000 10 C 1.319218 1.359549 5.720176 9.960011 0.000000 11 C 2.202877 1.318052 5.640447 11.334945 2.086253 12 C 2.428616 3.600623 3.343664 10.006049 3.468297 13 C 3.282245 4.354643 2.974704 10.029486 4.250830 14 C 4.603915 5.853075 2.480031 10.054719 5.700596 15 C 5.696975 6.841714 3.169479 10.357626 6.707056 16 C 4.717213 6.410201 1.300509 8.887026 5.976554 17 C 6.056554 8.053307 2.307886 7.753945 7.374236 18 C 5.254228 7.365544 1.381110 6.861773 6.557975 19 C 8.247643 10.397951 6.490367 1.157463 9.113755 20 C 5.635970 7.865951 2.466337 5.387514 6.860029 21 C 6.546170 8.797807 3.730684 4.830939 7.734431 22 C 7.268080 9.521951 4.876205 3.507833 8.350098 23 C 7.186973 9.399042 5.083943 2.596179 8.171402 24 C 6.365310 8.529303 4.251004 3.510838 7.343754 25 C 5.534530 7.720350 2.869713 4.834515 6.643712 26 C 3.992318 4.266891 4.441657 11.393022 4.587093 27 C 4.337165 4.297048 5.230353 11.618134 4.655454 28 C 5.409015 4.840121 6.579271 12.950004 5.483268 29 C 6.104366 5.325966 7.232527 14.005815 6.175505 30 C 5.864746 5.297517 6.688165 13.827650 6.123239 31 C 4.876347 4.788325 5.350244 12.582640 5.378706 32 H 2.098565 2.150842 6.344176 9.674526 1.080385 33 H 3.230978 2.148501 6.123937 12.272562 3.147721 34 H 3.130884 4.877370 2.023054 8.196990 4.237144 35 H 5.105588 6.117024 3.321578 10.946896 6.145490 36 H 6.932639 8.954768 3.349820 7.703171 8.239700 37 H 6.911701 9.119117 4.066202 5.637296 8.128197 38 H 8.099677 10.338038 5.836170 3.483490 9.153902 39 H 6.624363 8.674142 4.894679 3.489134 7.477749 40 H 5.118918 7.192538 2.519460 5.651797 6.197576 41 H 4.123097 4.345926 5.001581 10.847168 4.440244 42 H 7.042413 6.034594 8.308230 15.017948 6.986519 43 H 6.661947 5.989364 7.432216 14.714592 6.902752 44 H 3.259389 3.979996 4.039766 10.911099 4.128401 45 H 2.504558 4.191965 2.723072 9.139560 3.742407 46 H 5.560772 6.838810 2.974312 9.622631 6.552443 47 H 6.609019 7.846257 3.468913 10.533268 7.683288 48 H 6.028169 6.827839 4.174237 11.317506 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331486 1.550320 0.000000 14 C 4.758563 2.549908 1.560318 0.000000 15 C 5.822701 3.914671 2.549686 1.534522 0.000000 16 C 5.430869 2.956598 2.519849 1.506411 2.483349 17 C 7.213157 4.763346 4.814485 3.913881 4.678563 18 C 6.663066 4.352669 4.273820 3.671172 4.347926 19 C 10.374983 8.932724 8.948883 8.928049 9.261693 20 C 7.379212 5.329537 5.293727 4.938772 5.480249 21 C 8.365613 6.359024 6.528088 6.144455 6.770252 22 C 9.247335 7.439738 7.599394 7.344422 7.884488 23 C 9.247044 7.634368 7.638510 7.541373 7.924517 24 C 8.364029 6.803370 6.618795 6.603732 6.863885 25 C 7.384342 5.606176 5.361120 5.240575 5.553026 26 C 3.205686 2.504699 1.524033 2.531523 3.010241 27 C 3.563750 3.561935 2.535708 3.626290 3.682862 28 C 4.199981 4.691982 3.806509 4.772756 4.695393 29 C 4.524818 5.047550 4.346575 5.123207 5.149157 30 C 4.242778 4.364585 3.842772 4.415541 4.690377 31 C 3.589828 3.090094 2.554055 3.111795 3.649891 32 H 3.129050 4.453272 5.177148 6.603832 7.549713 33 H 1.081621 2.862441 3.524217 4.819358 5.837301 34 H 4.268218 2.617536 1.931584 2.542250 3.114041 35 H 4.899231 2.769258 2.166084 1.093398 2.161027 36 H 8.139375 5.721750 5.872920 4.949940 5.678908 37 H 8.602131 6.501585 6.806669 6.302925 7.046980 38 H 10.085910 8.298514 8.558914 8.276395 8.866792 39 H 8.617391 7.270612 6.970653 7.085677 7.207323 40 H 6.830925 5.126476 4.649483 4.615097 4.773691 41 H 3.850600 3.808926 2.735909 3.877729 3.826517 42 H 5.347960 6.092028 5.429414 6.175791 6.119878 43 H 4.909738 5.041607 4.687472 5.084968 5.407189 44 H 2.750830 1.091679 2.187206 2.820510 4.242217 45 H 3.314893 1.091709 2.179466 2.760033 4.183191 46 H 5.977149 4.191803 2.764448 2.162653 1.091702 47 H 6.787790 4.714125 3.502572 2.171484 1.092275 48 H 5.787787 4.240592 2.809023 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265627 1.438717 2.791342 24 C 5.538582 4.937291 3.764351 2.456650 2.420234 25 C 4.154308 3.756811 2.486502 3.724373 1.399728 26 C 3.861528 6.237678 5.764882 10.338641 6.787226 27 C 4.890995 7.260248 6.598827 10.626959 7.436415 28 C 6.141499 8.544428 7.948745 11.976798 8.818223 29 C 6.575619 8.973494 8.566964 12.993190 9.585391 30 C 5.852708 8.172992 7.947438 12.766184 9.097027 31 C 4.503406 6.807099 6.584411 11.502299 7.754227 32 H 6.765170 7.987437 7.079932 8.921658 7.171879 33 H 5.695446 7.607695 7.195569 11.282135 8.062630 34 H 2.528598 4.285040 3.268254 7.144366 3.860613 35 H 2.120204 4.255055 4.326943 9.806607 5.702771 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738427 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184629 5.877629 4.636229 2.672975 3.405275 40 H 3.772196 4.022553 2.682772 4.600786 2.148847 41 H 4.930733 7.192732 6.354897 9.899627 7.007734 42 H 7.641419 10.040520 9.645606 14.019806 10.659511 43 H 6.483968 8.708288 8.626727 13.635167 9.850059 44 H 3.354175 5.081568 4.947949 9.821553 6.066594 45 H 2.562945 3.917253 3.497400 8.054318 4.422358 46 H 2.755921 4.794811 4.180343 8.563361 5.076373 47 H 2.696830 4.495037 4.398517 9.429406 5.584035 48 H 3.437351 5.711743 5.402557 10.237586 6.526044 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043975 9.095300 9.064656 7.974332 6.757387 27 C 8.753696 9.675562 9.449539 8.246393 7.150925 28 C 10.135480 11.061966 10.819593 9.598897 8.523067 29 C 10.860858 11.886313 11.773398 10.611624 9.455951 30 C 10.304107 11.426247 11.474086 10.408321 9.168022 31 C 8.939534 10.082257 10.184385 9.166555 7.897605 32 H 7.961470 8.409799 8.122286 7.342144 6.832942 33 H 9.074354 10.042591 10.102537 9.204807 8.143691 34 H 5.179027 6.061213 5.892625 4.777435 3.602334 35 H 6.795753 8.068044 8.396391 7.547400 6.171040 36 H 2.926239 4.245352 5.259350 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346648 9.153982 8.794081 7.535894 6.541434 42 H 11.940597 12.956671 12.818189 11.637394 10.501586 43 H 11.006191 12.180324 12.314494 11.298470 10.026335 44 H 7.009806 8.170408 8.493563 7.737296 6.503302 45 H 5.354454 6.448456 6.740245 6.029023 4.845144 46 H 6.433746 7.419246 7.289241 6.132072 4.900432 47 H 6.785134 7.937627 8.078475 7.110182 5.798220 48 H 7.830444 8.931660 8.923183 7.811655 6.529259 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559460 5.489731 6.288525 7.070883 7.125302 33 H 3.023653 3.474688 3.842790 3.850789 3.438814 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739621 4.020372 4.968552 5.018168 4.061898 36 H 7.288570 8.333962 9.611416 10.006660 9.159555 37 H 8.325753 9.173685 10.536574 11.145128 10.464842 38 H 10.067712 10.692660 12.078857 12.871389 12.364743 39 H 8.215986 8.306815 9.612519 10.720247 10.656612 40 H 5.950234 6.228654 7.581868 8.567250 8.372352 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894573 4.944686 4.015153 45 H 3.456323 4.470862 5.686727 6.108034 5.410788 46 H 3.350493 3.703005 4.814112 5.530143 5.300852 47 H 4.011208 4.738131 5.668117 6.001977 5.446020 48 H 2.670071 3.182468 3.949126 4.294568 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992448 4.162024 0.000000 34 H 4.436630 4.862871 4.853619 0.000000 35 H 2.791650 7.124064 4.752211 3.541860 0.000000 36 H 7.798287 8.806826 8.537986 5.323987 5.198299 37 H 9.082765 8.425528 9.243033 5.706022 6.799964 38 H 11.007771 9.174138 10.884085 7.083650 8.937503 39 H 9.486276 7.381243 9.486222 5.055275 8.092461 40 H 7.157348 6.448623 7.553518 2.814658 5.629191 41 H 3.371398 5.128045 4.042737 3.179068 4.515196 42 H 3.388391 7.834750 4.611925 6.934996 6.025922 43 H 2.133654 7.924420 3.976062 6.558097 4.528860 44 H 2.785122 5.162856 2.717456 3.615217 2.595562 45 H 4.093634 4.587893 3.808338 2.507202 3.089908 46 H 4.294046 7.284429 6.152529 2.665266 3.062199 47 H 4.448209 8.523819 6.767976 3.942104 2.518466 48 H 3.120797 7.771679 5.644150 3.757231 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482343 0.000000 41 H 8.269458 8.879647 10.194108 7.491461 5.571784 42 H 11.069011 12.228270 13.945845 11.707559 9.593779 43 H 9.642471 11.080596 13.085185 11.601513 9.275503 44 H 5.970097 7.005068 8.972210 8.267443 6.075578 45 H 4.825283 5.458175 7.269064 6.604288 4.537396 46 H 5.807173 6.869197 8.447718 6.360301 4.012991 47 H 5.387651 6.975017 8.873111 7.526519 5.129273 48 H 6.709962 8.108908 9.924263 8.078661 5.685091 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941254 4.488307 0.000000 45 H 4.550862 7.162896 6.057593 1.779487 0.000000 46 H 3.532083 6.495010 6.137257 4.755937 4.368292 47 H 4.903765 6.924686 6.030563 4.929585 4.843702 48 H 3.521089 5.198985 4.637144 4.447558 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2246823509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000029 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3495 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 4.61D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 -0.000004575 -0.000002219 2 9 -0.000001305 -0.000001800 -0.000000459 3 9 0.000001872 0.000004402 0.000001546 4 8 0.000000677 0.000000968 0.000000697 5 7 -0.000003071 0.000001200 0.000001327 6 7 -0.000002537 0.000001723 0.000001736 7 7 -0.000003900 0.000002351 0.000002434 8 7 0.000000637 -0.000001451 -0.000001058 9 7 0.000001144 0.000001658 0.000000159 10 6 -0.000003871 0.000003979 0.000003284 11 6 -0.000004119 0.000002249 0.000002542 12 6 -0.000001769 -0.000000753 0.000000120 13 6 -0.000000426 0.000000258 0.000000208 14 6 0.000001538 -0.000001525 -0.000000878 15 6 0.000002853 -0.000001126 -0.000001273 16 6 0.000000355 -0.000002153 -0.000001194 17 6 -0.000000013 -0.000003730 -0.000001655 18 6 0.000000439 -0.000002357 -0.000001305 19 6 0.000001288 0.000000863 0.000000593 20 6 0.000000649 -0.000001432 -0.000000796 21 6 -0.000000048 -0.000002279 -0.000001245 22 6 0.000000040 -0.000001392 -0.000000885 23 6 0.000000922 0.000000173 -0.000000232 24 6 0.000001394 0.000001118 -0.000000136 25 6 0.000001505 0.000000165 -0.000000315 26 6 0.000000256 0.000000498 0.000000053 27 6 0.000001303 0.000002108 0.000000642 28 6 0.000000905 0.000002865 0.000001115 29 6 0.000000907 0.000001837 0.000000505 30 6 -0.000000152 0.000000217 0.000000154 31 6 -0.000000578 -0.000000386 -0.000000123 32 1 -0.000004058 0.000004243 0.000003322 33 1 -0.000003476 0.000001485 0.000001652 34 1 0.000000693 0.000000963 0.000000024 35 1 0.000000269 -0.000002477 -0.000001426 36 1 -0.000000226 -0.000004906 -0.000002290 37 1 -0.000000912 -0.000003400 -0.000001395 38 1 -0.000000524 -0.000002068 -0.000000803 39 1 0.000002420 0.000002154 0.000000378 40 1 0.000002061 0.000000783 -0.000000280 41 1 0.000001424 0.000003174 0.000001011 42 1 0.000000672 0.000002294 0.000001014 43 1 -0.000000852 -0.000000590 -0.000000042 44 1 -0.000002790 -0.000001213 0.000000026 45 1 -0.000002182 -0.000000758 0.000000329 46 1 0.000003493 -0.000000162 -0.000001191 47 1 0.000003514 -0.000002349 -0.000002216 48 1 0.000003219 -0.000000843 -0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000769 RMS 0.000000126 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 4.00D-11 DEPred=-5.03D-11 R=-7.95D-01 Trust test=-7.95D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.51437225D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584583D-03 Quartic linear search produced a step of -0.74253. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93630 0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92847 A29 1.88724 -0.00000 -0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 -0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 -0.00000 0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 0.00000 -0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 0.00000 2.08094 A51 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A58 2.09359 0.00000 -0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 0.00000 2.08884 A61 2.09064 -0.00000 -0.00000 0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 -0.00000 0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 -0.00000 0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 -0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 -0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 0.00000 2.10172 A72 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 -0.00000 0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 0.00000 2.13956 A75 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 -0.00000 0.00000 2.12536 A80 2.07940 -0.00000 -0.00000 0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 -0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 -0.00000 0.00000 0.00000 2.14863 A84 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00001 -0.00000 0.00001 3.12137 D3 0.00747 -0.00000 -0.00000 0.00000 -0.00000 0.00747 D4 -3.10958 -0.00000 0.00000 -0.00000 0.00000 -3.10957 D5 1.16885 -0.00000 0.00001 0.00001 0.00001 1.16887 D6 -0.95557 0.00000 0.00001 0.00001 0.00001 -0.95555 D7 -3.05166 0.00000 0.00001 0.00001 0.00001 -3.05165 D8 0.00807 0.00000 0.00000 -0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01013 D11 3.13684 -0.00000 -0.00000 0.00000 0.00000 3.13684 D12 -3.07274 0.00000 0.00000 0.00000 0.00001 -3.07273 D13 0.07424 -0.00000 -0.00000 0.00000 0.00000 0.07424 D14 -1.58704 0.00000 0.00002 0.00000 0.00002 -1.58702 D15 2.55854 -0.00000 0.00002 0.00000 0.00002 2.55856 D16 0.50384 0.00000 0.00002 0.00000 0.00002 0.50387 D17 1.46809 0.00000 0.00002 -0.00000 0.00002 1.46810 D18 -0.66952 0.00000 0.00002 -0.00000 0.00002 -0.66951 D19 -2.72421 0.00000 0.00002 -0.00000 0.00002 -2.72420 D20 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D21 3.13123 0.00000 0.00000 -0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00001 0.00000 0.00001 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 -0.00001 -0.00000 -0.00001 0.00720 D25 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 -0.00000 0.00000 -0.00000 -0.00576 D27 -3.12773 -0.00000 -0.00001 0.00000 -0.00001 -3.12773 D28 0.01187 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D101 -3.10694 0.00000 -0.00000 -0.00000 -0.00000 -3.10694 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.817583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929918 6.648872 2 9 0 -2.037569 10.789943 2.893229 3 9 0 2.327128 9.578275 -0.075651 4 8 0 1.106920 8.410599 4.411568 5 7 0 1.141263 11.148668 5.065997 6 7 0 2.166202 10.869304 5.895510 7 7 0 2.746640 12.497960 4.439406 8 7 0 -0.478319 7.356340 6.487916 9 7 0 3.707275 4.247062 12.059651 10 6 0 3.101874 11.703085 5.483607 11 6 0 1.508023 12.114903 4.202006 12 6 0 -0.087012 10.386185 5.128829 13 6 0 -0.047950 9.169278 4.169089 14 6 0 -1.327991 8.296894 4.356260 15 6 0 -1.292876 7.067519 3.438566 16 6 0 -1.457410 7.850998 5.789334 17 6 0 -2.195855 7.247642 8.025639 18 6 0 -0.874419 7.014064 7.765968 19 6 0 2.936635 4.718709 11.336199 20 6 0 0.109127 6.433435 8.698339 21 6 0 -0.140615 6.390729 10.075609 22 6 0 0.781067 5.827109 10.943560 23 6 0 1.976458 5.303328 10.438318 24 6 0 2.241969 5.350228 9.066011 25 6 0 1.311257 5.912899 8.205222 26 6 0 0.046131 9.669478 2.732557 27 6 0 1.161507 9.374756 1.949897 28 6 0 1.245190 9.874595 0.659127 29 6 0 0.256633 10.669362 0.100957 30 6 0 -0.860709 10.970370 0.873276 31 6 0 -0.943757 10.468663 2.161024 32 1 0 4.072725 11.744237 5.955823 33 1 0 0.845902 12.498907 3.437781 34 1 0 1.017190 8.018944 5.297464 35 1 0 -2.197837 8.911693 4.109463 36 1 0 -2.752767 7.038198 8.926557 37 1 0 -1.053537 6.817891 10.477050 38 1 0 0.587994 5.797006 12.009901 39 1 0 3.171684 4.944672 8.683184 40 1 0 1.506373 5.947838 7.139672 41 1 0 1.959976 8.766585 2.354902 42 1 0 0.366796 11.039890 -0.911003 43 1 0 -1.666941 11.587394 0.494315 44 1 0 -0.928736 11.038042 4.887280 45 1 0 -0.183395 10.043590 6.160899 46 1 0 -0.398663 6.477198 3.647654 47 1 0 -2.175083 6.444807 3.602901 48 1 0 -1.273736 7.373822 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810727 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451606 3.867115 5.505357 2.815400 0.000000 6 N 5.960516 5.166400 6.111253 3.060946 1.347826 7 N 7.639472 5.310051 5.393171 4.404087 2.188708 8 N 2.556190 5.209862 7.475824 2.817031 4.361955 9 N 9.345987 12.642619 13.326372 9.087907 10.155184 10 C 7.238157 5.827329 6.001699 3.996194 2.079849 11 C 6.595553 4.004953 5.040215 3.731845 1.347073 12 C 4.076951 2.994262 5.793739 2.417205 1.447061 13 C 4.023604 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976450 5.885887 2.438192 3.838431 15 C 3.720598 3.835153 5.635428 2.917125 5.022881 16 C 1.736436 4.166702 7.190568 2.964318 4.260392 17 C 1.717912 6.238156 9.566616 5.032127 5.925693 18 C 2.540383 6.273258 8.849637 4.138600 5.333645 19 C 8.191569 11.527633 12.418421 8.057817 9.158774 20 C 3.985552 7.568802 9.580837 4.825056 6.040913 21 C 4.699342 8.633546 10.922376 6.141464 7.026906 22 C 6.073926 9.868245 11.742426 7.031893 7.936906 23 C 6.757824 10.155970 11.355249 6.836150 7.982943 24 C 6.292911 9.274060 10.072418 5.684896 7.129766 25 C 4.976891 7.950942 9.112620 4.546655 6.107119 26 C 5.236908 2.371300 3.619019 2.351410 2.971912 27 C 6.417844 3.623081 2.345834 2.644316 3.585701 28 C 7.574767 4.074994 1.341006 4.030287 4.588525 29 C 7.794421 3.615893 2.347044 4.940280 5.065958 30 C 6.857565 2.344731 3.605648 4.789937 4.649580 31 C 5.537858 1.354906 4.061305 3.675030 3.639860 32 H 8.034086 6.901149 6.642077 4.721638 3.120891 33 H 6.760402 3.395807 4.802950 4.210778 2.135760 34 H 4.205361 4.773923 5.746114 0.972758 3.140723 35 H 2.828369 2.243375 6.199583 3.356156 4.131416 36 H 2.455134 7.140598 10.644110 6.096375 6.852981 37 H 4.420619 8.617416 11.419637 6.632824 7.269956 38 H 6.775505 10.720855 12.782142 8.052007 8.784315 39 H 7.120268 9.737921 9.944885 5.875594 7.462990 40 H 4.914758 7.351040 8.118780 3.696932 5.610888 41 H 6.586723 4.512665 2.588674 2.254840 3.700628 42 H 8.827153 4.507285 2.583996 5.982534 6.027948 43 H 7.275877 2.555011 4.507107 5.755972 5.383193 44 H 4.111743 2.295061 6.112467 3.357627 2.080643 45 H 3.526778 3.830493 6.738977 2.718774 2.043214 46 H 4.207051 4.674927 5.559642 2.566785 5.119151 47 H 3.479378 4.404856 6.604565 3.910221 5.938443 48 H 4.615488 3.536430 4.889414 3.290633 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436818 6.405702 0.000000 9 N 9.177453 11.272456 7.630926 0.000000 10 C 1.319218 1.359549 5.720193 9.960077 0.000000 11 C 2.202878 1.318052 5.640467 11.334999 2.086254 12 C 2.428616 3.600622 3.343681 10.006085 3.468297 13 C 3.282238 4.354644 2.974713 10.029501 4.250826 14 C 4.603908 5.853075 2.480029 10.054714 5.700592 15 C 5.696961 6.841715 3.169456 10.357586 6.707048 16 C 4.717204 6.410195 1.300509 8.887025 5.976547 17 C 6.056520 8.053271 2.307886 7.753946 7.374201 18 C 5.254224 7.365542 1.381110 6.861773 6.557972 19 C 8.247695 10.398009 6.490366 1.157463 9.113815 20 C 5.635987 7.865968 2.466337 5.387515 6.860047 21 C 6.546165 8.797801 3.730683 4.830941 7.734426 22 C 7.268091 9.521962 4.876204 3.507834 8.350110 23 C 7.187016 9.399088 5.083942 2.596179 8.171451 24 C 6.365377 8.529375 4.251003 3.510837 7.343830 25 C 5.534588 7.720410 2.869712 4.834515 6.643776 26 C 3.992313 4.266896 4.441664 11.393036 4.587091 27 C 4.337159 4.297058 5.230358 11.618146 4.655453 28 C 5.409012 4.840135 6.579275 12.950016 5.483270 29 C 6.104365 5.325979 7.232532 14.005828 6.175508 30 C 5.864745 5.297526 6.688170 13.827665 6.123241 31 C 4.876345 4.788329 5.350250 12.582656 5.378706 32 H 2.098565 2.150842 6.344192 9.674601 1.080385 33 H 3.230979 2.148501 6.123959 12.272613 3.147721 34 H 3.130885 4.877381 2.023059 8.197000 4.237151 35 H 5.105589 6.117027 3.321582 10.946900 6.145492 36 H 6.932595 8.954719 3.349821 7.703173 8.239654 37 H 6.911670 9.119083 4.066201 5.637298 8.128163 38 H 8.099675 10.338034 5.836169 3.483492 9.153900 39 H 6.624454 8.674242 4.894678 3.489132 7.477855 40 H 5.118998 7.192621 2.519458 5.651796 6.197664 41 H 4.123088 4.345936 5.001587 10.847178 4.440242 42 H 7.042413 6.034609 8.308234 15.017962 6.986524 43 H 6.661948 5.989372 7.432220 14.714608 6.902754 44 H 3.259393 3.979992 4.039783 10.911138 4.128403 45 H 2.504564 4.191965 2.723093 9.139602 3.742411 46 H 5.560755 6.838815 2.974277 9.622574 6.552433 47 H 6.609008 7.846258 3.468892 10.533225 7.683282 48 H 6.028151 6.827837 4.174216 11.317461 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822711 3.914670 2.549685 1.534522 0.000000 16 C 5.430865 2.956591 2.519848 1.506411 2.483348 17 C 7.213121 4.763316 4.814474 3.913881 4.678574 18 C 6.663064 4.352667 4.273820 3.671170 4.347915 19 C 10.375033 8.932757 8.948897 8.928045 9.261656 20 C 7.379227 5.329550 5.293733 4.938769 5.480226 21 C 8.365608 6.359023 6.528085 6.144452 6.770236 22 C 9.247344 7.439747 7.599396 7.344419 7.884465 23 C 9.247084 7.634397 7.638522 7.541370 7.924483 24 C 8.364093 6.803412 6.618815 6.603727 6.863843 25 C 7.384397 5.606215 5.361139 5.240570 5.552987 26 C 3.205701 2.504700 1.524033 2.531523 3.010246 27 C 3.563772 3.561938 2.535709 3.626288 3.682862 28 C 4.200006 4.691985 3.806509 4.772755 4.695395 29 C 4.524839 5.047552 4.346576 5.123206 5.149164 30 C 4.242793 4.364586 3.842772 4.415541 4.690387 31 C 3.589838 3.090094 2.554055 3.111796 3.649901 32 H 3.129051 4.453272 5.177141 6.603825 7.549698 33 H 1.081621 2.862440 3.524232 4.819369 5.837323 34 H 4.268234 2.617543 1.931585 2.542243 3.114019 35 H 4.899236 2.769263 2.166084 1.093398 2.161027 36 H 8.139327 5.721713 5.872907 4.949941 5.678924 37 H 8.602099 6.501566 6.806658 6.302923 7.046974 38 H 10.085906 8.298515 8.558912 8.276392 8.866773 39 H 8.617479 7.270668 6.970681 7.085672 7.207274 40 H 6.831001 5.126528 4.649511 4.615092 4.773643 41 H 3.850622 3.808929 2.735910 3.877728 3.826513 42 H 5.347982 6.092031 5.429414 6.175790 6.119885 43 H 4.909749 5.041607 4.687472 5.084968 5.407200 44 H 2.750823 1.091679 2.187205 2.820511 4.242219 45 H 3.314890 1.091709 2.179466 2.760031 4.183186 46 H 5.977163 4.191801 2.764451 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787797 4.240591 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399727 26 C 3.861527 6.237669 5.764882 10.338654 6.787231 27 C 4.890996 7.260244 6.598829 10.626971 7.436420 28 C 6.141499 8.544423 7.948746 11.976810 8.818228 29 C 6.575618 8.973486 8.566964 12.993203 9.585396 30 C 5.852705 8.172981 7.947437 12.766198 9.097031 31 C 4.503403 6.807087 6.584410 11.502314 7.754232 32 H 6.765162 7.987403 7.079929 8.921725 7.171898 33 H 5.695446 7.607661 7.195569 11.282182 8.062645 34 H 2.528594 4.285033 3.268253 7.144377 3.860617 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738428 2.724065 4.589790 2.159492 38 H 6.862800 5.072327 4.650898 2.670714 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354900 9.899638 7.007740 42 H 7.641418 10.040513 9.645606 14.019820 10.659515 43 H 6.483964 8.708275 8.626725 13.635182 9.850062 44 H 3.354169 5.081538 4.947949 9.821589 6.066609 45 H 2.562935 3.917216 3.497398 8.054357 4.422374 46 H 2.755915 4.794814 4.180321 8.563307 5.076336 47 H 2.696834 4.495063 4.398512 9.429367 5.584015 48 H 3.437351 5.711754 5.402546 10.237544 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064667 7.974350 6.757403 27 C 8.753693 9.675563 9.449549 8.246411 7.150942 28 C 10.135478 11.061967 10.819603 9.598914 8.523083 29 C 10.860856 11.886315 11.773409 10.611642 9.455966 30 C 10.304105 11.426250 11.474097 10.408338 9.168036 31 C 8.939532 10.082260 10.184396 9.166573 7.897620 32 H 7.961465 8.409812 8.122340 7.342227 6.833009 33 H 9.074349 10.042600 10.102575 9.204867 8.143743 34 H 5.179022 6.061212 5.892634 4.777454 3.602354 35 H 6.795758 8.068049 8.396394 7.547402 6.171041 36 H 2.926239 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153982 8.794091 7.535913 6.541453 42 H 11.940595 12.956673 12.818200 11.637411 10.501600 43 H 11.006190 12.180327 12.314505 11.298486 10.026348 44 H 7.009809 8.170422 8.493593 7.737338 6.503338 45 H 5.354454 6.448469 6.740279 6.029072 4.845189 46 H 6.433714 7.419207 7.289190 6.132014 4.900377 47 H 6.785126 7.937609 8.078440 7.110134 5.798176 48 H 7.830427 8.931635 8.923146 7.811610 6.529218 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489725 6.288522 7.070882 7.125301 33 H 3.023680 3.474726 3.842832 3.850827 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020366 4.968544 5.018161 4.061892 36 H 7.288560 8.333956 9.611409 10.006650 9.159541 37 H 8.325743 9.173675 10.536564 11.145119 10.464833 38 H 10.067710 10.692657 12.078854 12.871388 12.364743 39 H 8.216011 8.306842 9.612544 10.720272 10.656636 40 H 5.950258 6.228681 7.581892 8.567272 8.372372 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970372 4.894572 4.944685 4.015151 45 H 3.456324 4.470866 5.686731 6.108037 5.410789 46 H 3.350507 3.703019 4.814130 5.530164 5.300873 47 H 4.011209 4.738128 5.668114 6.001977 5.446022 48 H 2.670070 3.182457 3.949119 4.294573 3.925160 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862873 4.853641 0.000000 35 H 2.791646 7.124064 4.752221 3.541857 0.000000 36 H 7.798271 8.806781 8.537940 5.323979 5.198300 37 H 9.082757 8.425494 9.243003 5.706009 6.799970 38 H 11.007771 9.174136 10.884082 7.083645 8.937508 39 H 9.486300 7.381359 9.486305 5.055303 8.092462 40 H 7.157369 6.448713 7.553590 2.814695 5.629190 41 H 3.371398 5.128036 4.042773 3.179070 4.515191 42 H 3.388392 7.834750 4.611962 6.934998 6.025914 43 H 2.133653 7.924420 3.976082 6.558098 4.528855 44 H 2.785119 5.162859 2.717446 3.615223 2.595568 45 H 4.093634 4.587898 3.808333 2.507213 3.089912 46 H 4.294064 7.284412 6.152558 2.665239 3.062199 47 H 4.448212 8.523808 6.767994 3.942088 2.518462 48 H 3.120810 7.771658 5.644177 3.757203 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879637 10.194103 7.491489 5.571814 42 H 11.069001 12.228261 13.945843 11.707583 9.593800 43 H 9.642453 11.080588 13.085185 11.601536 9.275521 44 H 5.970059 7.005054 8.972217 8.267497 6.075624 45 H 4.825237 5.458153 7.269068 6.604350 4.537455 46 H 5.807181 6.869176 8.447683 6.360235 4.012926 47 H 5.387684 6.975025 8.873099 7.526460 5.129215 48 H 6.709980 8.108903 9.924242 8.078606 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941253 4.488304 0.000000 45 H 4.550867 7.162899 6.057592 1.779488 0.000000 46 H 3.532093 6.495032 6.137278 4.755939 4.368283 47 H 4.903761 6.924685 6.030566 4.929586 4.843699 48 H 3.521070 5.198990 4.637162 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243074411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000039 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000037 0.000016 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3037 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3303 1939. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000004501 -0.000002119 2 9 -0.000001214 -0.000001920 -0.000000593 3 9 0.000001913 0.000004372 0.000001535 4 8 0.000000677 0.000001168 0.000000469 5 7 -0.000002827 0.000001055 0.000001523 6 7 -0.000003110 0.000002072 0.000001861 7 7 -0.000004213 0.000003224 0.000002859 8 7 0.000000845 -0.000001261 -0.000000970 9 7 0.000001206 0.000001715 0.000000306 10 6 -0.000003796 0.000003244 0.000002746 11 6 -0.000003415 0.000001840 0.000001959 12 6 -0.000001933 -0.000000258 0.000000425 13 6 0.000000055 0.000000063 -0.000000008 14 6 0.000000916 -0.000001676 -0.000001089 15 6 0.000002856 -0.000001187 -0.000001432 16 6 0.000000526 -0.000002269 -0.000001237 17 6 -0.000000104 -0.000003854 -0.000001884 18 6 0.000000426 -0.000002222 -0.000001359 19 6 0.000000922 0.000001065 0.000000074 20 6 0.000000594 -0.000001432 -0.000000865 21 6 -0.000000108 -0.000002328 -0.000000867 22 6 0.000000206 -0.000001502 -0.000000842 23 6 0.000001046 0.000000102 -0.000000215 24 6 0.000001585 0.000000995 0.000000235 25 6 0.000001729 0.000000119 -0.000000376 26 6 0.000000158 0.000000702 0.000000189 27 6 0.000001025 0.000002180 0.000000814 28 6 0.000001258 0.000002774 0.000000998 29 6 0.000000482 0.000001915 0.000000713 30 6 -0.000000209 0.000000200 0.000000292 31 6 -0.000000389 -0.000000335 -0.000000093 32 1 -0.000004116 0.000004275 0.000003302 33 1 -0.000003555 0.000001330 0.000001669 34 1 0.000000776 0.000000925 0.000000177 35 1 0.000000323 -0.000002474 -0.000001296 36 1 -0.000000229 -0.000004927 -0.000002320 37 1 -0.000000920 -0.000003461 -0.000001408 38 1 -0.000000579 -0.000002055 -0.000000868 39 1 0.000002355 0.000002245 0.000000340 40 1 0.000002067 0.000000800 -0.000000285 41 1 0.000001521 0.000003031 0.000001049 42 1 0.000000724 0.000002327 0.000000931 43 1 -0.000000748 -0.000000583 -0.000000052 44 1 -0.000002713 -0.000001296 0.000000197 45 1 -0.000002190 -0.000000898 0.000000289 46 1 0.000003464 -0.000000193 -0.000001187 47 1 0.000003548 -0.000002301 -0.000002188 48 1 0.000003151 -0.000000805 -0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004927 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000064 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -6.28D-11 DEPred=-3.82D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.57906893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Quartic linear search produced a step of -0.13039. Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 0.00000 1.91892 A20 1.90550 -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 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.115963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929909 6.648868 2 9 0 -2.037569 10.789946 2.893233 3 9 0 2.327126 9.578278 -0.075651 4 8 0 1.106917 8.410592 4.411564 5 7 0 1.141267 11.148659 5.065999 6 7 0 2.166205 10.869294 5.895512 7 7 0 2.746647 12.497948 4.439408 8 7 0 -0.478322 7.356338 6.487914 9 7 0 3.707284 4.247086 12.059652 10 6 0 3.101880 11.703072 5.483610 11 6 0 1.508031 12.114892 4.202007 12 6 0 -0.087010 10.386180 5.128831 13 6 0 -0.047951 9.169274 4.169088 14 6 0 -1.327995 8.296893 4.356258 15 6 0 -1.292883 7.067519 3.438562 16 6 0 -1.457414 7.850994 5.789331 17 6 0 -2.195859 7.247634 8.025636 18 6 0 -0.874422 7.014060 7.765966 19 6 0 2.936641 4.718728 11.336200 20 6 0 0.109126 6.433436 8.698337 21 6 0 -0.140619 6.390725 10.075608 22 6 0 0.781065 5.827111 10.943559 23 6 0 1.976461 5.303340 10.438319 24 6 0 2.241974 5.350243 9.066012 25 6 0 1.311260 5.912908 8.205223 26 6 0 0.046129 9.669477 2.732557 27 6 0 1.161504 9.374755 1.949896 28 6 0 1.245188 9.874598 0.659128 29 6 0 0.256633 10.669370 0.100961 30 6 0 -0.860707 10.970377 0.873281 31 6 0 -0.943757 10.468666 2.161027 32 1 0 4.072730 11.744223 5.955827 33 1 0 0.845911 12.498897 3.437781 34 1 0 1.017189 8.018937 5.297461 35 1 0 -2.197840 8.911694 4.109463 36 1 0 -2.752771 7.038189 8.926553 37 1 0 -1.053545 6.817880 10.477047 38 1 0 0.587991 5.797005 12.009900 39 1 0 3.171693 4.944694 8.683186 40 1 0 1.506378 5.947851 7.139673 41 1 0 1.959972 8.766581 2.354899 42 1 0 0.366797 11.039902 -0.910997 43 1 0 -1.666938 11.587406 0.494322 44 1 0 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6.238156 9.566617 5.032128 5.925695 18 C 2.540383 6.273256 8.849637 4.138600 5.333641 19 C 8.191569 11.527625 12.418417 8.057812 9.158755 20 C 3.985553 7.568799 9.580837 4.825055 6.040905 21 C 4.699342 8.633543 10.922377 6.141465 7.026901 22 C 6.073927 9.868241 11.742426 7.031892 7.936897 23 C 6.757825 10.155964 11.355247 6.836146 7.982927 24 C 6.292911 9.274053 10.072415 5.684890 7.129747 25 C 4.976892 7.950936 9.112617 4.546650 6.107103 26 C 5.236910 2.371300 3.619019 2.351410 2.971912 27 C 6.417845 3.623081 2.345834 2.644315 3.585700 28 C 7.574769 4.074994 1.341006 4.030286 4.588523 29 C 7.794422 3.615893 2.347044 4.940280 5.065955 30 C 6.857567 2.344731 3.605648 4.789937 4.649578 31 C 5.537860 1.354906 4.061305 3.675030 3.639860 32 H 8.034091 6.901150 6.642077 4.721640 3.120891 33 H 6.760407 3.395806 4.802939 4.210774 2.135760 34 H 4.205364 4.773923 5.746113 0.972758 3.140721 35 H 2.828369 2.243375 6.199583 3.356156 4.131417 36 H 2.455134 7.140598 10.644111 6.096376 6.852983 37 H 4.420620 8.617415 11.419640 6.632828 7.269957 38 H 6.775505 10.720851 12.782143 8.052008 8.784308 39 H 7.120269 9.737912 9.944880 5.875585 7.462965 40 H 4.914758 7.351034 8.118776 3.696923 5.610868 41 H 6.586723 4.512665 2.588674 2.254840 3.700627 42 H 8.827155 4.507285 2.583996 5.982534 6.027945 43 H 7.275879 2.555011 4.507107 5.755971 5.383191 44 H 4.111748 2.295061 6.112466 3.357627 2.080643 45 H 3.526784 3.830493 6.738975 2.718774 2.043214 46 H 4.207046 4.674929 5.559648 2.566788 5.119153 47 H 3.479375 4.404853 6.604566 3.910222 5.938444 48 H 4.615487 3.536431 4.889414 3.290630 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436814 6.405697 0.000000 9 N 9.177428 11.272429 7.630925 0.000000 10 C 1.319218 1.359549 5.720189 9.960049 0.000000 11 C 2.202878 1.318052 5.640462 11.334976 2.086254 12 C 2.428616 3.600622 3.343676 10.006069 3.468297 13 C 3.282240 4.354644 2.974711 10.029493 4.250827 14 C 4.603910 5.853075 2.480029 10.054713 5.700593 15 C 5.696963 6.841714 3.169459 10.357592 6.707049 16 C 4.717205 6.410195 1.300509 8.887024 5.976548 17 C 6.056521 8.053272 2.307886 7.753946 7.374202 18 C 5.254221 7.365538 1.381110 6.861773 6.557968 19 C 8.247673 10.397985 6.490365 1.157463 9.113790 20 C 5.635977 7.865959 2.466337 5.387514 6.860037 21 C 6.546160 8.797796 3.730683 4.830940 7.734421 22 C 7.268081 9.521951 4.876204 3.507834 8.350098 23 C 7.186998 9.399069 5.083941 2.596179 8.171430 24 C 6.365354 8.529352 4.251002 3.510837 7.343805 25 C 5.534568 7.720391 2.869711 4.834514 6.643755 26 C 3.992314 4.266894 4.441663 11.393028 4.587092 27 C 4.337160 4.297055 5.230358 11.618140 4.655454 28 C 5.409012 4.840130 6.579275 12.950010 5.483269 29 C 6.104364 5.325974 7.232531 14.005822 6.175506 30 C 5.864745 5.297523 6.688169 13.827657 6.123240 31 C 4.876346 4.788328 5.350249 12.582648 5.378707 32 H 2.098565 2.150842 6.344188 9.674570 1.080385 33 H 3.230979 2.148501 6.123954 12.272591 3.147721 34 H 3.130885 4.877378 2.023059 8.196994 4.237150 35 H 5.105591 6.117028 3.321581 10.946898 6.145493 36 H 6.932597 8.954721 3.349821 7.703174 8.239655 37 H 6.911671 9.119085 4.066202 5.637297 8.128165 38 H 8.099667 10.338026 5.836169 3.483492 9.153891 39 H 6.624425 8.674212 4.894677 3.489131 7.477823 40 H 5.118975 7.192598 2.519457 5.651795 6.197640 41 H 4.123090 4.345933 5.001587 10.847173 4.440243 42 H 7.042411 6.034603 8.308234 15.017955 6.986521 43 H 6.661947 5.989368 7.432219 14.714599 6.902753 44 H 3.259393 3.979993 4.039778 10.911122 4.128403 45 H 2.504563 4.191965 2.723087 9.139585 3.742410 46 H 5.560759 6.838817 2.974279 9.622580 6.552437 47 H 6.609011 7.846258 3.468899 10.533239 7.683283 48 H 6.028151 6.827835 4.174217 11.317465 6.888939 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822709 3.914671 2.549686 1.534522 0.000000 16 C 5.430864 2.956592 2.519848 1.506411 2.483348 17 C 7.213123 4.763317 4.814475 3.913881 4.678574 18 C 6.663060 4.352664 4.273819 3.671171 4.347918 19 C 10.375012 8.932743 8.948890 8.928044 9.261662 20 C 7.379219 5.329543 5.293730 4.938769 5.480231 21 C 8.365603 6.359019 6.528085 6.144452 6.770239 22 C 9.247335 7.439739 7.599393 7.344419 7.884469 23 C 9.247067 7.634385 7.638517 7.541369 7.924489 24 C 8.364072 6.803397 6.618808 6.603727 6.863851 25 C 7.384379 5.606202 5.361133 5.240570 5.552994 26 C 3.205698 2.504699 1.524033 2.531523 3.010246 27 C 3.563767 3.561937 2.535709 3.626289 3.682863 28 C 4.200000 4.691984 3.806509 4.772755 4.695397 29 C 4.524833 5.047551 4.346576 5.123207 5.149166 30 C 4.242789 4.364585 3.842772 4.415542 4.690389 31 C 3.589836 3.090094 2.554055 3.111796 3.649902 32 H 3.129051 4.453272 5.177143 6.603827 7.549701 33 H 1.081621 2.862440 3.524229 4.819367 5.837320 34 H 4.268231 2.617542 1.931585 2.542244 3.114022 35 H 4.899237 2.769264 2.166085 1.093398 2.161027 36 H 8.139329 5.721714 5.872907 4.949941 5.678924 37 H 8.602100 6.501566 6.806659 6.302924 7.046976 38 H 10.085899 8.298509 8.558910 8.276393 8.866777 39 H 8.617452 7.270650 6.970672 7.085671 7.207282 40 H 6.830980 5.126513 4.649503 4.615091 4.773651 41 H 3.850617 3.808928 2.735910 3.877728 3.826514 42 H 5.347975 6.092029 5.429414 6.175791 6.119888 43 H 4.909746 5.041606 4.687472 5.084969 5.407202 44 H 2.750824 1.091679 2.187205 2.820511 4.242220 45 H 3.314890 1.091709 2.179467 2.760032 4.183187 46 H 5.977164 4.191802 2.764453 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171484 1.092275 48 H 5.787793 4.240590 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937291 3.764350 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724372 1.399728 26 C 3.861527 6.237670 5.764881 10.338648 6.787229 27 C 4.890996 7.260244 6.598829 10.626966 7.436419 28 C 6.141499 8.544424 7.948746 11.976806 8.818227 29 C 6.575618 8.973487 8.566964 12.993198 9.585394 30 C 5.852706 8.172982 7.947436 12.766192 9.097029 31 C 4.503403 6.807088 6.584409 11.502307 7.754229 32 H 6.765164 7.987404 7.079926 8.921698 7.171888 33 H 5.695445 7.607663 7.195565 11.282163 8.062637 34 H 2.528596 4.285035 3.268254 7.144372 3.860616 35 H 2.120205 4.255057 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817169 2.738428 2.724065 4.589789 2.159493 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672974 3.405275 40 H 3.772193 4.022553 2.682770 4.600787 2.148847 41 H 4.930735 7.192732 6.354900 9.899634 7.007739 42 H 7.641419 10.040514 9.645606 14.019814 10.659514 43 H 6.483964 8.708276 8.626724 13.635175 9.850060 44 H 3.354169 5.081539 4.947946 9.821575 6.066602 45 H 2.562936 3.917217 3.497394 8.054341 4.422365 46 H 2.755913 4.794811 4.180321 8.563313 5.076339 47 H 2.696836 4.495065 4.398518 9.429381 5.584025 48 H 3.437351 5.711755 5.402548 10.237548 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095299 9.064662 7.974345 6.757399 27 C 8.753693 9.675561 9.449545 8.246407 7.150939 28 C 10.135478 11.061965 10.819599 9.598910 8.523080 29 C 10.860856 11.886313 11.773405 10.611637 9.455962 30 C 10.304104 11.426247 11.474092 10.408333 9.168032 31 C 8.939531 10.082257 10.184391 9.166567 7.897615 32 H 7.961459 8.409800 8.122318 7.342200 6.832988 33 H 9.074345 10.042591 10.102559 9.204848 8.143727 34 H 5.179023 6.061211 5.892630 4.777448 3.602348 35 H 6.795757 8.068048 8.396393 7.547400 6.171040 36 H 2.926239 4.245354 5.259351 5.274096 4.278192 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346647 9.153982 8.794088 7.535909 6.541449 42 H 11.940595 12.956671 12.818196 11.637406 10.501597 43 H 11.006188 12.180323 12.314500 11.298481 10.026344 44 H 7.009804 8.170413 8.493581 7.737324 6.503326 45 H 5.354449 6.448460 6.740265 6.029056 4.845174 46 H 6.433716 7.419210 7.289196 6.132021 4.900383 47 H 6.785134 7.937619 8.078453 7.110150 5.798190 48 H 7.830430 8.931638 8.923150 7.811614 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559456 5.489726 6.288522 7.070881 7.125301 33 H 3.023675 3.474717 3.842822 3.850816 3.438834 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968545 5.018162 4.061893 36 H 7.288560 8.333957 9.611410 10.006651 9.159542 37 H 8.325744 9.173677 10.536566 11.145120 10.464834 38 H 10.067708 10.692656 12.078853 12.871386 12.364740 39 H 8.216004 8.306835 9.612538 10.720265 10.656629 40 H 5.950252 6.228675 7.581888 8.567267 8.372367 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894571 4.944684 4.015149 45 H 3.456324 4.470865 5.686730 6.108036 5.410788 46 H 3.350511 3.703025 4.814136 5.530170 5.300878 47 H 4.011208 4.738128 5.668115 6.001977 5.446022 48 H 2.670069 3.182455 3.949119 4.294574 3.925162 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992465 4.162024 0.000000 34 H 4.436631 4.862873 4.853636 0.000000 35 H 2.791646 7.124066 4.752220 3.541858 0.000000 36 H 7.798272 8.806783 8.537942 5.323981 5.198300 37 H 9.082757 8.425495 9.243005 5.706013 6.799970 38 H 11.007768 9.174127 10.884075 7.083646 8.937507 39 H 9.486293 7.381324 9.486280 5.055294 8.092460 40 H 7.157363 6.448688 7.553570 2.814685 5.629189 41 H 3.371398 5.128038 4.042765 3.179069 4.515191 42 H 3.388391 7.834748 4.611951 6.934997 6.025915 43 H 2.133653 7.924419 3.976076 6.558098 4.528856 44 H 2.785119 5.162858 2.717448 3.615223 2.595569 45 H 4.093634 4.587898 3.808334 2.507212 3.089913 46 H 4.294068 7.284417 6.152556 2.665242 3.062199 47 H 4.448211 8.523811 6.767990 3.942093 2.518461 48 H 3.120811 7.771658 5.644171 3.757202 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288182 4.957761 4.297554 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879640 10.194104 7.491482 5.571808 42 H 11.069002 12.228262 13.945841 11.707577 9.593796 43 H 9.642454 11.080587 13.085182 11.601529 9.275516 44 H 5.970060 7.005053 8.972210 8.267480 6.075610 45 H 4.825239 5.458154 7.269061 6.604331 4.537438 46 H 5.807177 6.869176 8.447685 6.360244 4.012935 47 H 5.387686 6.975029 8.873108 7.526477 5.129231 48 H 6.709980 8.108904 9.924245 8.078612 5.685047 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941251 4.488303 0.000000 45 H 4.550867 7.162897 6.057591 1.779488 0.000000 46 H 3.532098 6.495038 6.137283 4.755941 4.368284 47 H 4.903761 6.924686 6.030565 4.929586 4.843700 48 H 3.521067 5.198992 4.637165 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723254 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2247078235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000008 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 855. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000004457 -0.000002180 2 9 -0.000001259 -0.000001894 -0.000000553 3 9 0.000001880 0.000004382 0.000001567 4 8 0.000000667 0.000001202 0.000000520 5 7 -0.000002884 0.000000928 0.000001443 6 7 -0.000003017 0.000002033 0.000001920 7 7 -0.000004140 0.000003194 0.000002869 8 7 0.000000766 -0.000001324 -0.000001002 9 7 0.000001182 0.000001570 0.000000362 10 6 -0.000003829 0.000003311 0.000002714 11 6 -0.000003495 0.000001973 0.000002022 12 6 -0.000001952 -0.000000395 0.000000360 13 6 -0.000000013 0.000000022 0.000000086 14 6 0.000000954 -0.000001703 -0.000001019 15 6 0.000002849 -0.000001160 -0.000001422 16 6 0.000000483 -0.000002166 -0.000001246 17 6 -0.000000016 -0.000003816 -0.000001860 18 6 0.000000488 -0.000002308 -0.000001250 19 6 0.000001294 0.000000965 0.000000314 20 6 0.000000614 -0.000001410 -0.000000848 21 6 -0.000000121 -0.000002206 -0.000001067 22 6 -0.000000102 -0.000001362 -0.000000740 23 6 0.000000937 0.000000121 -0.000000214 24 6 0.000001606 0.000000990 -0.000000170 25 6 0.000001559 0.000000167 -0.000000400 26 6 0.000000289 0.000000617 0.000000227 27 6 0.000001100 0.000002249 0.000000752 28 6 0.000001221 0.000002795 0.000001023 29 6 0.000000588 0.000001826 0.000000671 30 6 -0.000000227 0.000000226 0.000000149 31 6 -0.000000428 -0.000000347 -0.000000019 32 1 -0.000004123 0.000004262 0.000003311 33 1 -0.000003557 0.000001359 0.000001673 34 1 0.000000711 0.000000975 0.000000150 35 1 0.000000354 -0.000002462 -0.000001318 36 1 -0.000000238 -0.000004918 -0.000002305 37 1 -0.000000873 -0.000003440 -0.000001405 38 1 -0.000000553 -0.000002058 -0.000000792 39 1 0.000002409 0.000002163 0.000000345 40 1 0.000002071 0.000000775 -0.000000241 41 1 0.000001488 0.000003090 0.000001039 42 1 0.000000695 0.000002307 0.000000932 43 1 -0.000000801 -0.000000598 -0.000000062 44 1 -0.000002712 -0.000001285 0.000000184 45 1 -0.000002175 -0.000000872 0.000000250 46 1 0.000003482 -0.000000189 -0.000001205 47 1 0.000003573 -0.000002310 -0.000002185 48 1 0.000003145 -0.000000821 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000058 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 4.59D-11 DEPred=-8.12D-12 R=-5.66D+00 Trust test=-5.66D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.64489437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 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2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 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D102 0.02440 -0.00000 0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.066559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964117 7.929929 6.648877 2 9 0 -2.037573 10.789934 2.893220 3 9 0 2.327137 9.578274 -0.075646 4 8 0 1.106921 8.410603 4.411573 5 7 0 1.141257 11.148675 5.065998 6 7 0 2.166199 10.869311 5.895508 7 7 0 2.746629 12.497975 4.439410 8 7 0 -0.478319 7.356340 6.487916 9 7 0 3.707270 4.247034 12.059640 10 6 0 3.101867 11.703097 5.483608 11 6 0 1.508013 12.114916 4.202011 12 6 0 -0.087015 10.386189 5.128828 13 6 0 -0.047949 9.169280 4.169091 14 6 0 -1.327990 8.296895 4.356261 15 6 0 -1.292872 7.067518 3.438570 16 6 0 -1.457410 7.851001 5.789335 17 6 0 -2.195851 7.247656 8.025646 18 6 0 -0.874417 7.014070 7.765971 19 6 0 2.936631 4.718691 11.336192 20 6 0 0.109129 6.433437 8.698339 21 6 0 -0.140608 6.390736 10.075611 22 6 0 0.781072 5.827110 10.943559 23 6 0 1.976456 5.303318 10.438314 24 6 0 2.241963 5.350213 9.066005 25 6 0 1.311253 5.912890 8.205219 26 6 0 0.046133 9.669477 2.732556 27 6 0 1.161512 9.374758 1.949901 28 6 0 1.245196 9.874592 0.659129 29 6 0 0.256636 10.669353 0.100954 30 6 0 -0.860708 10.970358 0.873269 31 6 0 -0.943757 10.468655 2.161019 32 1 0 4.072718 11.744250 5.955822 33 1 0 0.845890 12.498921 3.437788 34 1 0 1.017191 8.018950 5.297470 35 1 0 -2.197836 8.911692 4.109463 36 1 0 -2.752761 7.038217 8.926565 37 1 0 -1.053526 6.817906 10.477054 38 1 0 0.588003 5.797010 12.009901 39 1 0 3.171673 4.944648 8.683176 40 1 0 1.506365 5.947826 7.139668 41 1 0 1.959984 8.766592 2.354910 42 1 0 0.366800 11.039877 -0.911007 43 1 0 -1.666943 11.587377 0.494304 44 1 0 -0.928741 11.038044 4.887276 45 1 0 -0.183399 10.043595 6.160899 46 1 0 -0.398658 6.477199 3.647658 47 1 0 -2.175078 6.444805 3.602905 48 1 0 -1.273731 7.373819 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810725 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670110 4.225453 4.794529 0.000000 5 N 5.451599 3.867120 5.505358 2.815402 0.000000 6 N 5.960510 5.166404 6.111248 3.060945 1.347826 7 N 7.639464 5.310056 5.393177 4.404092 2.188708 8 N 2.556190 5.209864 7.475822 2.817030 4.361958 9 N 9.345987 12.642626 13.326366 9.087906 10.155200 10 C 7.238150 5.827334 6.001698 3.996197 2.079849 11 C 6.595545 4.004958 5.040224 3.731853 1.347073 12 C 4.076944 2.994266 5.793739 2.417205 1.447061 13 C 4.023601 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976448 5.885888 2.438192 3.838432 15 C 3.720603 3.835148 5.635430 2.917124 5.022882 16 C 1.736436 4.166701 7.190568 2.964317 4.260392 17 C 1.717912 6.238155 9.566615 5.032124 5.925686 18 C 2.540383 6.273259 8.849635 4.138597 5.333643 19 C 8.191569 11.527639 12.418416 8.057816 9.158788 20 C 3.985552 7.568805 9.580834 4.825053 6.040915 21 C 4.699343 8.633548 10.922371 6.141459 7.026904 22 C 6.073927 9.868249 11.742420 7.031889 7.936908 23 C 6.757824 10.155975 11.355245 6.836148 7.982953 24 C 6.292910 9.274064 10.072415 5.684897 7.129781 25 C 4.976890 7.950945 9.112617 4.546655 6.107131 26 C 5.236907 2.371300 3.619019 2.351410 2.971914 27 C 6.417844 3.623081 2.345834 2.644315 3.585702 28 C 7.574768 4.074994 1.341006 4.030287 4.588527 29 C 7.794421 3.615893 2.347043 4.940280 5.065962 30 C 6.857564 2.344731 3.605647 4.789938 4.649585 31 C 5.537857 1.354906 4.061304 3.675031 3.639865 32 H 8.034079 6.901153 6.642072 4.721638 3.120891 33 H 6.760395 3.395814 4.802966 4.210788 2.135761 34 H 4.205359 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243373 6.199584 3.356156 4.131416 36 H 2.455134 7.140597 10.644109 6.096371 6.852972 37 H 4.420621 8.617418 11.419631 6.632818 7.269949 38 H 6.775506 10.720859 12.782136 8.052002 8.784316 39 H 7.120267 9.737926 9.944883 5.875597 7.463010 40 H 4.914756 7.351043 8.118779 3.696935 5.610904 41 H 6.586723 4.512665 2.588674 2.254840 3.700625 42 H 8.827153 4.507285 2.583996 5.982535 6.027952 43 H 7.275875 2.555011 4.507107 5.755972 5.383199 44 H 4.111736 2.295065 6.112468 3.357627 2.080643 45 H 3.526769 3.830496 6.738976 2.718774 2.043214 46 H 4.207056 4.674922 5.559642 2.566785 5.119152 47 H 3.479386 4.404850 6.604567 3.910220 5.938444 48 H 4.615493 3.536425 4.889416 3.290633 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405706 0.000000 9 N 9.177471 11.272477 7.630926 0.000000 10 C 1.319218 1.359549 5.720198 9.960099 0.000000 11 C 2.202878 1.318052 5.640472 11.335017 2.086254 12 C 2.428617 3.600622 3.343684 10.006096 3.468298 13 C 3.282236 4.354647 2.974714 10.029503 4.250827 14 C 4.603907 5.853077 2.480028 10.054713 5.700593 15 C 5.696959 6.841718 3.169453 10.357577 6.707049 16 C 4.717204 6.410196 1.300509 8.887024 5.976547 17 C 6.056513 8.053263 2.307887 7.753945 7.374193 18 C 5.254223 7.365541 1.381110 6.861773 6.557971 19 C 8.247711 10.398027 6.490366 1.157463 9.113834 20 C 5.635990 7.865971 2.466336 5.387514 6.860051 21 C 6.546164 8.797799 3.730683 4.830941 7.734424 22 C 7.268094 9.521965 4.876204 3.507835 8.350113 23 C 7.187028 9.399101 5.083942 2.596179 8.171465 24 C 6.365394 8.529395 4.251002 3.510836 7.343851 25 C 5.534601 7.720425 2.869711 4.834514 6.643791 26 C 3.992311 4.266900 4.441664 11.393037 4.587091 27 C 4.337154 4.297062 5.230358 11.618143 4.655451 28 C 5.409008 4.840141 6.579274 12.950013 5.483270 29 C 6.104365 5.325986 7.232531 14.005828 6.175511 30 C 5.864747 5.297533 6.688169 13.827667 6.123245 31 C 4.876347 4.788335 5.350250 12.582659 5.378710 32 H 2.098565 2.150842 6.344196 9.674626 1.080385 33 H 3.230979 2.148501 6.123965 12.272630 3.147721 34 H 3.130883 4.877385 2.023058 8.197000 4.237152 35 H 5.105588 6.117028 3.321581 10.946900 6.145492 36 H 6.932586 8.954709 3.349821 7.703172 8.239644 37 H 6.911662 9.119074 4.066201 5.637298 8.128154 38 H 8.099676 10.338034 5.836169 3.483493 9.153900 39 H 6.624478 8.674270 4.894677 3.489131 7.477884 40 H 5.119017 7.192642 2.519457 5.651795 6.197686 41 H 4.123079 4.345937 5.001586 10.847174 4.440237 42 H 7.042413 6.034617 8.308233 15.017960 6.986526 43 H 6.661951 5.989380 7.432220 14.714611 6.902760 44 H 3.259395 3.979991 4.039786 10.911151 4.128403 45 H 2.504566 4.191965 2.723097 9.139615 3.742412 46 H 5.560753 6.838819 2.974273 9.622562 6.552434 47 H 6.609007 7.846261 3.468887 10.533213 7.683282 48 H 6.028149 6.827842 4.174213 11.317451 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822716 3.914670 2.549685 1.534522 0.000000 16 C 5.430866 2.956591 2.519847 1.506411 2.483348 17 C 7.213114 4.763311 4.814472 3.913882 4.678578 18 C 6.663063 4.352667 4.273818 3.671170 4.347915 19 C 10.375048 8.932768 8.948900 8.928044 9.261648 20 C 7.379231 5.329553 5.293733 4.938768 5.480223 21 C 8.365606 6.359023 6.528084 6.144451 6.770234 22 C 9.247347 7.439750 7.599395 7.344418 7.884461 23 C 9.247096 7.634405 7.638524 7.541368 7.924477 24 C 8.364110 6.803423 6.618818 6.603725 6.863835 25 C 7.384410 5.606223 5.361142 5.240569 5.552980 26 C 3.205708 2.504700 1.524034 2.531523 3.010245 27 C 3.563780 3.561937 2.535709 3.626290 3.682864 28 C 4.200016 4.691985 3.806510 4.772755 4.695395 29 C 4.524850 5.047554 4.346577 5.123206 5.149162 30 C 4.242803 4.364589 3.842772 4.415540 4.690383 31 C 3.589847 3.090097 2.554055 3.111795 3.649897 32 H 3.129051 4.453273 5.177141 6.603825 7.549698 33 H 1.081621 2.862441 3.524239 4.819375 5.837331 34 H 4.268240 2.617543 1.931586 2.542243 3.114020 35 H 4.899238 2.769262 2.166084 1.093398 2.161027 36 H 8.139317 5.721706 5.872904 4.949942 5.678929 37 H 8.602090 6.501562 6.806654 6.302923 7.046975 38 H 10.085906 8.298517 8.558911 8.276392 8.866770 39 H 8.617503 7.270682 6.970685 7.085670 7.207263 40 H 6.831020 5.126539 4.649515 4.615089 4.773633 41 H 3.850627 3.808926 2.735910 3.877730 3.826517 42 H 5.347993 6.092033 5.429415 6.175790 6.119883 43 H 4.909759 5.041611 4.687472 5.084966 5.407195 44 H 2.750821 1.091680 2.187204 2.820509 4.242218 45 H 3.314889 1.091709 2.179466 2.760030 4.183185 46 H 5.977169 4.191800 2.764451 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240591 2.809018 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764881 10.338656 6.787230 27 C 4.890996 7.260243 6.598827 10.626969 7.436417 28 C 6.141499 8.544422 7.948744 11.976808 8.818225 29 C 6.575617 8.973486 8.566963 12.993203 9.585394 30 C 5.852704 8.172980 7.947436 12.766201 9.097030 31 C 4.503402 6.807086 6.584410 11.502317 7.754232 32 H 6.765163 7.987396 7.079928 8.921746 7.171902 33 H 5.695448 7.607655 7.195569 11.282197 8.062649 34 H 2.528594 4.285029 3.268250 7.144377 3.860614 35 H 2.120205 4.255057 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354898 9.899634 7.007736 42 H 7.641417 10.040512 9.645604 14.019819 10.659513 43 H 6.483962 8.708274 8.626724 13.635185 9.850062 44 H 3.354168 5.081532 4.947949 9.821601 6.066612 45 H 2.562934 3.917208 3.497397 8.054369 4.422377 46 H 2.755915 4.794818 4.180320 8.563297 5.076331 47 H 2.696834 4.495069 4.398511 9.429356 5.584012 48 H 3.437351 5.711758 5.402546 10.237536 6.526018 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095300 9.064667 7.974352 6.757404 27 C 8.753689 9.675559 9.449546 8.246410 7.150941 28 C 10.135474 11.061962 10.819600 9.598912 8.523081 29 C 10.860854 11.886313 11.773408 10.611641 9.455965 30 C 10.304105 11.426250 11.474098 10.408339 9.168036 31 C 8.939533 10.082261 10.184398 9.166575 7.897621 32 H 7.961463 8.409816 8.122356 7.342249 6.833026 33 H 9.074348 10.042603 10.102586 9.204883 8.143756 34 H 5.179017 6.061208 5.892634 4.777456 3.602356 35 H 6.795759 8.068049 8.396395 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346640 9.153976 8.794086 7.535911 6.541451 42 H 11.940593 12.956670 12.818198 11.637409 10.501599 43 H 11.006190 12.180328 12.314508 11.298488 10.026349 44 H 7.009811 8.170426 8.493602 7.737349 6.503347 45 H 5.354455 6.448473 6.740289 6.029085 4.845199 46 H 6.433711 7.419201 7.289182 6.132003 4.900368 47 H 6.785125 7.937605 8.078431 7.110123 5.798166 48 H 7.830425 8.931631 8.923139 7.811601 6.529211 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384522 32 H 5.559453 5.489720 6.288518 7.070882 7.125304 33 H 3.023693 3.474740 3.842849 3.850844 3.438857 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968545 5.018162 4.061892 36 H 7.288558 8.333955 9.611408 10.006650 9.159540 37 H 8.325740 9.173670 10.536559 11.145116 10.464832 38 H 10.067708 10.692652 12.078849 12.871385 12.364743 39 H 8.216014 8.306842 9.612543 10.720272 10.656638 40 H 5.950260 6.228681 7.581892 8.567271 8.372372 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970372 4.894573 4.944687 4.015154 45 H 3.456325 4.470865 5.686731 6.108039 5.410791 46 H 3.350506 3.703020 4.814129 5.530161 5.300868 47 H 4.011208 4.738130 5.668114 6.001975 5.446018 48 H 2.670070 3.182460 3.949120 4.294570 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992483 4.162024 0.000000 34 H 4.436631 4.862873 4.853648 0.000000 35 H 2.791645 7.124064 4.752224 3.541857 0.000000 36 H 7.798270 8.806772 8.537930 5.323975 5.198301 37 H 9.082756 8.425484 9.242996 5.706003 6.799971 38 H 11.007772 9.174137 10.884082 7.083640 8.937510 39 H 9.486304 7.381391 9.486327 5.055308 8.092461 40 H 7.157370 6.448736 7.553608 2.814701 5.629188 41 H 3.371398 5.128027 4.042784 3.179069 4.515194 42 H 3.388392 7.834751 4.611979 6.934998 6.025915 43 H 2.133653 7.924425 3.976096 6.558098 4.528853 44 H 2.785122 5.162860 2.717443 3.615223 2.595567 45 H 4.093636 4.587900 3.808332 2.507213 3.089911 46 H 4.294060 7.284412 6.152567 2.665240 3.062199 47 H 4.448208 8.523808 6.768001 3.942089 2.518462 48 H 3.120806 7.771658 5.644187 3.757204 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879630 10.194096 7.491488 5.571815 42 H 11.069001 12.228258 13.945840 11.707583 9.593798 43 H 9.642452 11.080588 13.085187 11.601538 9.275521 44 H 5.970052 7.005052 8.972221 8.267511 6.075634 45 H 4.825228 5.458149 7.269070 6.604367 4.537469 46 H 5.807185 6.869176 8.447678 6.360221 4.012914 47 H 5.387692 6.975027 8.873097 7.526445 5.129201 48 H 6.709985 8.108903 9.924240 8.078596 5.685032 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488308 0.000000 45 H 4.550865 7.162901 6.057595 1.779488 0.000000 46 H 3.532097 6.495028 6.137272 4.755938 4.368283 47 H 4.903766 6.924683 6.030560 4.929585 4.843698 48 H 3.521075 5.198987 4.637155 4.447563 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240498190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000012 0.000007 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1613 1397. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000004228 -0.000002117 2 9 -0.000001181 -0.000001919 -0.000000564 3 9 0.000001972 0.000004352 0.000001537 4 8 0.000000764 0.000001406 0.000000252 5 7 -0.000002837 0.000001170 0.000001450 6 7 -0.000003181 0.000002110 0.000001907 7 7 -0.000004215 0.000003612 0.000002945 8 7 0.000000827 -0.000001226 -0.000000802 9 7 0.000001372 0.000001650 0.000000577 10 6 -0.000003768 0.000002960 0.000002652 11 6 -0.000003335 0.000001607 0.000001639 12 6 -0.000002225 -0.000000290 0.000000611 13 6 0.000000207 -0.000000046 -0.000000033 14 6 0.000000614 -0.000001619 -0.000001075 15 6 0.000002932 -0.000001228 -0.000001561 16 6 0.000000670 -0.000002289 -0.000001360 17 6 0.000000044 -0.000004094 -0.000002065 18 6 0.000000491 -0.000002233 -0.000001154 19 6 0.000000792 0.000001106 -0.000000285 20 6 0.000000583 -0.000001458 -0.000000918 21 6 -0.000000173 -0.000002244 -0.000000957 22 6 0.000000133 -0.000001554 -0.000000658 23 6 0.000001013 0.000000140 -0.000000134 24 6 0.000001805 0.000000919 0.000000134 25 6 0.000001516 0.000000170 -0.000000364 26 6 0.000000308 0.000000623 0.000000399 27 6 0.000000925 0.000002294 0.000000756 28 6 0.000001245 0.000002761 0.000001030 29 6 0.000000490 0.000001818 0.000000819 30 6 -0.000000265 0.000000287 0.000000066 31 6 -0.000000358 -0.000000297 0.000000082 32 1 -0.000004118 0.000004281 0.000003333 33 1 -0.000003578 0.000001255 0.000001772 34 1 0.000000716 0.000000836 0.000000274 35 1 0.000000347 -0.000002520 -0.000001292 36 1 -0.000000256 -0.000004916 -0.000002329 37 1 -0.000000882 -0.000003487 -0.000001427 38 1 -0.000000582 -0.000002049 -0.000000895 39 1 0.000002347 0.000002282 0.000000349 40 1 0.000002107 0.000000814 -0.000000236 41 1 0.000001509 0.000002995 0.000001023 42 1 0.000000706 0.000002357 0.000000905 43 1 -0.000000736 -0.000000561 -0.000000057 44 1 -0.000002558 -0.000001322 0.000000233 45 1 -0.000002236 -0.000000894 0.000000185 46 1 0.000003464 -0.000000238 -0.000001150 47 1 0.000003549 -0.000002307 -0.000002205 48 1 0.000003099 -0.000000788 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004916 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000091 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.73D-11 DEPred=-1.07D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.75380018D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.431308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964140 7.929871 6.648858 2 9 0 -2.037563 10.789958 2.893241 3 9 0 2.327121 9.578270 -0.075651 4 8 0 1.106910 8.410580 4.411561 5 7 0 1.141281 11.148646 5.065997 6 7 0 2.166216 10.869281 5.895513 7 7 0 2.746667 12.497926 4.439403 8 7 0 -0.478325 7.356346 6.487916 9 7 0 3.707298 4.247130 12.059663 10 6 0 3.101895 11.703052 5.483607 11 6 0 1.508051 12.114872 4.201999 12 6 0 -0.087001 10.386175 5.128835 13 6 0 -0.047954 9.169270 4.169090 14 6 0 -1.328005 8.296899 4.356260 15 6 0 -1.292911 7.067533 3.438553 16 6 0 -1.457421 7.850990 5.789330 17 6 0 -2.195871 7.247596 8.025624 18 6 0 -0.874428 7.014050 7.765962 19 6 0 2.936652 4.718762 11.336207 20 6 0 0.109124 6.433436 8.698336 21 6 0 -0.140632 6.390706 10.075604 22 6 0 0.781057 5.827102 10.943558 23 6 0 1.976468 5.303362 10.438323 24 6 0 2.241992 5.350284 9.066019 25 6 0 1.311274 5.912939 8.205227 26 6 0 0.046128 9.669477 2.732560 27 6 0 1.161500 9.374750 1.949897 28 6 0 1.245186 9.874595 0.659131 29 6 0 0.256635 10.669375 0.100967 30 6 0 -0.860702 10.970388 0.873288 31 6 0 -0.943753 10.468673 2.161034 32 1 0 4.072744 11.744202 5.955826 33 1 0 0.845933 12.498874 3.437770 34 1 0 1.017184 8.018931 5.297460 35 1 0 -2.197845 8.911711 4.109476 36 1 0 -2.752786 7.038133 8.926536 37 1 0 -1.053571 6.817837 10.477040 38 1 0 0.587973 5.796981 12.009897 39 1 0 3.171723 4.944759 8.683197 40 1 0 1.506401 5.947896 7.139679 41 1 0 1.959964 8.766568 2.354898 42 1 0 0.366800 11.039908 -0.910991 43 1 0 -1.666930 11.587422 0.494332 44 1 0 -0.928721 11.038040 4.887294 45 1 0 -0.183379 10.043576 6.160904 46 1 0 -0.398701 6.477202 3.647624 47 1 0 -2.175121 6.444827 3.602892 48 1 0 -1.273781 7.373847 2.390214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810748 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670121 4.225452 4.794527 0.000000 5 N 5.451646 3.867115 5.505347 2.815399 0.000000 6 N 5.960555 5.166400 6.111252 3.060957 1.347826 7 N 7.639512 5.310050 5.393155 4.404087 2.188708 8 N 2.556190 5.209856 7.475820 2.817025 4.361939 9 N 9.345987 12.642599 13.326357 9.087893 10.155133 10 C 7.238196 5.827329 6.001694 3.996201 2.079849 11 C 6.595593 4.004950 5.040190 3.731838 1.347073 12 C 4.076988 2.994264 5.793736 2.417205 1.447062 13 C 4.023618 2.865827 4.881197 1.402894 2.477226 14 C 2.840362 2.976447 5.885889 2.438194 3.838432 15 C 3.720577 3.835142 5.635429 2.917132 5.022882 16 C 1.736437 4.166704 7.190567 2.964318 4.260399 17 C 1.717912 6.238168 9.566617 5.032132 5.925721 18 C 2.540383 6.273258 8.849635 4.138599 5.333646 19 C 8.191569 11.527614 12.418407 8.057803 9.158728 20 C 3.985553 7.568796 9.580832 4.825051 6.040898 21 C 4.699342 8.633545 10.922378 6.141468 7.026909 22 C 6.073927 9.868239 11.742424 7.031893 7.936896 23 C 6.757825 10.155955 11.355238 6.836139 7.982905 24 C 6.292913 9.274040 10.072399 5.684874 7.129708 25 C 4.976893 7.950925 9.112603 4.546633 6.107069 26 C 5.236920 2.371300 3.619019 2.351409 2.971907 27 C 6.417851 3.623081 2.345834 2.644313 3.585693 28 C 7.574775 4.074995 1.341005 4.030285 4.588516 29 C 7.794431 3.615893 2.347044 4.940278 5.065948 30 C 6.857579 2.344731 3.605648 4.789936 4.649572 31 C 5.537874 1.354906 4.061305 3.675029 3.639855 32 H 8.034125 6.901150 6.642077 4.721649 3.120891 33 H 6.760439 3.395800 4.802913 4.210763 2.135760 34 H 4.205372 4.773923 5.746111 0.972758 3.140715 35 H 2.828370 2.243374 6.199589 3.356157 4.131413 36 H 2.455134 7.140614 10.644111 6.096381 6.853016 37 H 4.420619 8.617423 11.419647 6.632838 7.269984 38 H 6.775505 10.720852 12.782145 8.052012 8.784316 39 H 7.120270 9.737895 9.944857 5.875563 7.462911 40 H 4.914761 7.351019 8.118755 3.696895 5.610817 41 H 6.586726 4.512665 2.588674 2.254837 3.700621 42 H 8.827163 4.507285 2.583996 5.982532 6.027938 43 H 7.275893 2.555012 4.507107 5.755971 5.383187 44 H 4.111782 2.295065 6.112468 3.357627 2.080644 45 H 3.526823 3.830497 6.738972 2.718772 2.043214 46 H 4.207034 4.674914 5.559631 2.566791 5.119152 47 H 3.479341 4.404848 6.604568 3.910225 5.938444 48 H 4.615466 3.536412 4.889423 3.290645 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436807 6.405687 0.000000 9 N 9.177394 11.272392 7.630926 0.000000 10 C 1.319218 1.359549 5.720181 9.960010 0.000000 11 C 2.202877 1.318052 5.640450 11.334943 2.086254 12 C 2.428616 3.600623 3.343665 10.006046 3.468297 13 C 3.282244 4.354644 2.974704 10.029483 4.250830 14 C 4.603915 5.853076 2.480031 10.054716 5.700596 15 C 5.696973 6.841715 3.169476 10.357620 6.707056 16 C 4.717213 6.410201 1.300509 8.887024 5.976555 17 C 6.056549 8.053300 2.307886 7.753946 7.374230 18 C 5.254227 7.365543 1.381111 6.861773 6.557975 19 C 8.247642 10.397952 6.490365 1.157463 9.113755 20 C 5.635971 7.865952 2.466337 5.387514 6.860031 21 C 6.546170 8.797807 3.730684 4.830939 7.734432 22 C 7.268080 9.521951 4.876205 3.507833 8.350098 23 C 7.186973 9.399043 5.083942 2.596179 8.171403 24 C 6.365310 8.529306 4.251003 3.510837 7.343757 25 C 5.534531 7.720353 2.869712 4.834514 6.643715 26 C 3.992315 4.266890 4.441657 11.393018 4.587091 27 C 4.337161 4.297049 5.230353 11.618130 4.655452 28 C 5.409011 4.840121 6.579271 12.950000 5.483265 29 C 6.104362 5.325964 7.232527 14.005810 6.175501 30 C 5.864742 5.297515 6.688165 13.827646 6.123236 31 C 4.876344 4.788323 5.350244 12.582637 5.378704 32 H 2.098565 2.150842 6.344181 9.674527 1.080385 33 H 3.230978 2.148502 6.123940 12.272560 3.147721 34 H 3.130885 4.877374 2.023055 8.196986 4.237147 35 H 5.105589 6.117025 3.321579 10.946895 6.145491 36 H 6.932631 8.954758 3.349820 7.703173 8.239691 37 H 6.911701 9.119116 4.066203 5.637295 8.128197 38 H 8.099677 10.338037 5.836170 3.483490 9.153903 39 H 6.624363 8.674145 4.894677 3.489133 7.477752 40 H 5.118919 7.192541 2.519458 5.651796 6.197580 41 H 4.123093 4.345928 5.001582 10.847164 4.440243 42 H 7.042408 6.034592 8.308230 15.017944 6.986515 43 H 6.661944 5.989361 7.432216 14.714588 6.902748 44 H 3.259390 3.979994 4.039767 10.911096 4.128401 45 H 2.504560 4.191965 2.723074 9.139558 3.742408 46 H 5.560771 6.838814 2.974306 9.622622 6.552444 47 H 6.609018 7.846258 3.468911 10.533266 7.683288 48 H 6.028164 6.827838 4.174233 11.317498 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331487 1.550320 0.000000 14 C 4.758563 2.549909 1.560319 0.000000 15 C 5.822703 3.914672 2.549686 1.534522 0.000000 16 C 5.430869 2.956597 2.519849 1.506411 2.483349 17 C 7.213150 4.763339 4.814482 3.913881 4.678566 18 C 6.663064 4.352667 4.273818 3.671172 4.347926 19 C 10.374983 8.932721 8.948880 8.928046 9.261687 20 C 7.379212 5.329536 5.293726 4.938771 5.480246 21 C 8.365612 6.359023 6.528087 6.144455 6.770250 22 C 9.247334 7.439736 7.599392 7.344421 7.884485 23 C 9.247044 7.634366 7.638508 7.541372 7.924513 24 C 8.364030 6.803368 6.618793 6.603729 6.863880 25 C 7.384344 5.606175 5.361119 5.240573 5.553021 26 C 3.205687 2.504698 1.524033 2.531523 3.010243 27 C 3.563753 3.561935 2.535708 3.626290 3.682862 28 C 4.199983 4.691982 3.806509 4.772756 4.695393 29 C 4.524818 5.047549 4.346575 5.123207 5.149159 30 C 4.242777 4.364585 3.842772 4.415541 4.690380 31 C 3.589826 3.090093 2.554055 3.111795 3.649893 32 H 3.129050 4.453272 5.177147 6.603832 7.549712 33 H 1.081621 2.862440 3.524219 4.819359 5.837304 34 H 4.268222 2.617537 1.931585 2.542250 3.114038 35 H 4.899231 2.769260 2.166085 1.093398 2.161026 36 H 8.139365 5.721741 5.872917 4.949940 5.678913 37 H 8.602129 6.501583 6.806668 6.302926 7.046980 38 H 10.085909 8.298511 8.558912 8.276395 8.866789 39 H 8.617393 7.270610 6.970651 7.085674 7.207317 40 H 6.830927 5.126474 4.649481 4.615094 4.773685 41 H 3.850603 3.808926 2.735909 3.877729 3.826516 42 H 5.347960 6.092028 5.429414 6.175791 6.119880 43 H 4.909736 5.041606 4.687472 5.084968 5.407192 44 H 2.750828 1.091679 2.187205 2.820510 4.242217 45 H 3.314892 1.091709 2.179466 2.760034 4.183191 46 H 5.977153 4.191803 2.764450 2.162654 1.091702 47 H 6.787791 4.714125 3.502572 2.171484 1.092275 48 H 5.787787 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595253 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455439 2.420775 23 C 6.316259 5.197074 4.265626 1.438717 2.791342 24 C 5.538581 4.937292 3.764351 2.456649 2.420234 25 C 4.154307 3.756812 2.486502 3.724372 1.399728 26 C 3.861528 6.237675 5.764881 10.338638 6.787224 27 C 4.890995 7.260247 6.598827 10.626956 7.436414 28 C 6.141499 8.544427 7.948744 11.976795 8.818222 29 C 6.575619 8.973492 8.566963 12.993187 9.585390 30 C 5.852707 8.172990 7.947437 12.766181 9.097025 31 C 4.503405 6.807096 6.584410 11.502296 7.754226 32 H 6.765172 7.987432 7.079933 8.921660 7.171882 33 H 5.695445 7.607687 7.195567 11.282134 8.062629 34 H 2.528599 4.285039 3.268254 7.144363 3.860612 35 H 2.120204 4.255056 4.326944 9.806606 5.702771 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817169 2.738427 2.724066 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877630 4.636229 2.672975 3.405275 40 H 3.772195 4.022554 2.682771 4.600786 2.148847 41 H 4.930733 7.192731 6.354897 9.899624 7.007733 42 H 7.641419 10.040518 9.645605 14.019803 10.659510 43 H 6.483967 8.708285 8.626726 13.635164 9.850058 44 H 3.354173 5.081560 4.947946 9.821550 6.066593 45 H 2.562944 3.917245 3.497398 8.054315 4.422356 46 H 2.755919 4.794812 4.180339 8.563352 5.076367 47 H 2.696832 4.495045 4.398519 9.429405 5.584036 48 H 3.437351 5.711746 5.402556 10.237578 6.526041 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095298 9.064654 7.974330 6.757385 27 C 8.753695 9.675560 9.449536 8.246391 7.150924 28 C 10.135480 11.061964 10.819591 9.598894 8.523066 29 C 10.860857 11.886312 11.773396 10.611622 9.455949 30 C 10.304106 11.426245 11.474084 10.408319 9.168020 31 C 8.939533 10.082256 10.184382 9.166553 7.897603 32 H 7.961472 8.409801 8.122289 7.342148 6.832946 33 H 9.074352 10.042589 10.102536 9.204808 8.143692 34 H 5.179026 6.061212 5.892623 4.777433 3.602332 35 H 6.795754 8.068044 8.396390 7.547399 6.171039 36 H 2.926238 4.245353 5.259351 5.274097 4.278193 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346648 9.153980 8.794079 7.535892 6.541433 42 H 11.940596 12.956669 12.818187 11.637392 10.501584 43 H 11.006190 12.180322 12.314492 11.298468 10.026333 44 H 7.009804 8.170407 8.493561 7.737294 6.503300 45 H 5.354453 6.448455 6.740243 6.029022 4.845142 46 H 6.433740 7.419239 7.289233 6.132064 4.900424 47 H 6.785137 7.937628 8.078474 7.110180 5.798219 48 H 7.830442 8.931656 8.923177 7.811648 6.529253 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489728 6.288521 7.070879 7.125298 33 H 3.023656 3.474694 3.842796 3.850792 3.438814 34 H 3.200932 3.614589 5.000957 5.882757 5.640111 35 H 2.739621 4.020371 4.968550 5.018167 4.061897 36 H 7.288568 8.333960 9.611414 10.006658 9.159552 37 H 8.325752 9.173685 10.536574 11.145128 10.464842 38 H 10.067710 10.692659 12.078855 12.871388 12.364742 39 H 8.215983 8.306813 9.612516 10.720244 10.656609 40 H 5.950232 6.228653 7.581867 8.567249 8.372351 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894573 4.944686 4.015152 45 H 3.456323 4.470862 5.686727 6.108034 5.410788 46 H 3.350497 3.703010 4.814118 5.530150 5.300858 47 H 4.011208 4.738130 5.668116 6.001977 5.446020 48 H 2.670070 3.182465 3.949124 4.294569 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992448 4.162024 0.000000 34 H 4.436630 4.862873 4.853624 0.000000 35 H 2.791649 7.124065 4.752211 3.541861 0.000000 36 H 7.798283 8.806819 8.537975 5.323986 5.198299 37 H 9.082765 8.425530 9.243030 5.706023 6.799966 38 H 11.007770 9.174140 10.884083 7.083649 8.937504 39 H 9.486273 7.381248 9.486224 5.055273 8.092459 40 H 7.157345 6.448627 7.553519 2.814656 5.629189 41 H 3.371398 5.128043 4.042744 3.179067 4.515195 42 H 3.388391 7.834745 4.611927 6.934996 6.025920 43 H 2.133654 7.924415 3.976060 6.558097 4.528859 44 H 2.785121 5.162856 2.717453 3.615218 2.595564 45 H 4.093634 4.587894 3.808337 2.507205 3.089911 46 H 4.294051 7.284430 6.152535 2.665262 3.062199 47 H 4.448209 8.523820 6.767977 3.942103 2.518464 48 H 3.120800 7.771675 5.644153 3.757225 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310828 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288183 4.957762 4.297555 0.000000 40 H 4.745751 4.295140 4.958357 2.482343 0.000000 41 H 8.269457 8.879647 10.194106 7.491458 5.571782 42 H 11.069008 12.228270 13.945843 11.707556 9.593777 43 H 9.642467 11.080596 13.085183 11.601510 9.275501 44 H 5.970087 7.005066 8.972208 8.267441 6.075576 45 H 4.825273 5.458173 7.269062 6.604287 4.537395 46 H 5.807174 6.869193 8.447712 6.360291 4.012983 47 H 5.387661 6.975021 8.873112 7.526516 5.129270 48 H 6.709968 8.108908 9.924260 8.078652 5.685083 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941253 4.488306 0.000000 45 H 4.550862 7.162896 6.057592 1.779487 0.000000 46 H 3.532087 6.495017 6.137264 4.755938 4.368291 47 H 4.903764 6.924686 6.030563 4.929585 4.843703 48 H 3.521083 5.198986 4.637149 4.447559 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2249752095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000034 -0.000018 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2357 80. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000004612 -0.000002204 2 9 -0.000001239 -0.000001816 -0.000000506 3 9 0.000001950 0.000004366 0.000001505 4 8 0.000000672 0.000001024 0.000000669 5 7 -0.000003101 0.000001168 0.000001176 6 7 -0.000002631 0.000001783 0.000001937 7 7 -0.000003950 0.000002368 0.000002447 8 7 0.000000750 -0.000001457 -0.000000960 9 7 0.000001134 0.000001637 0.000000200 10 6 -0.000003800 0.000003983 0.000003114 11 6 -0.000004045 0.000002281 0.000002595 12 6 -0.000001795 -0.000000742 0.000000084 13 6 -0.000000422 0.000000190 0.000000166 14 6 0.000001506 -0.000001544 -0.000000952 15 6 0.000002823 -0.000001114 -0.000001317 16 6 0.000000411 -0.000002091 -0.000001138 17 6 0.000000031 -0.000003698 -0.000001700 18 6 0.000000397 -0.000002377 -0.000001337 19 6 0.000001436 0.000000801 0.000000642 20 6 0.000000636 -0.000001407 -0.000000843 21 6 -0.000000103 -0.000002244 -0.000001244 22 6 -0.000000028 -0.000001358 -0.000000827 23 6 0.000000885 0.000000185 -0.000000218 24 6 0.000001456 0.000001099 -0.000000226 25 6 0.000001490 0.000000189 -0.000000353 26 6 0.000000123 0.000000569 -0.000000009 27 6 0.000001234 0.000002137 0.000000732 28 6 0.000000932 0.000002903 0.000001064 29 6 0.000000787 0.000001853 0.000000548 30 6 -0.000000198 0.000000186 0.000000291 31 6 -0.000000503 -0.000000388 -0.000000211 32 1 -0.000004067 0.000004218 0.000003325 33 1 -0.000003447 0.000001457 0.000001709 34 1 0.000000646 0.000000952 0.000000094 35 1 0.000000311 -0.000002451 -0.000001408 36 1 -0.000000232 -0.000004902 -0.000002313 37 1 -0.000000906 -0.000003417 -0.000001411 38 1 -0.000000528 -0.000002075 -0.000000783 39 1 0.000002430 0.000002143 0.000000377 40 1 0.000002056 0.000000771 -0.000000270 41 1 0.000001465 0.000003145 0.000001013 42 1 0.000000686 0.000002301 0.000000986 43 1 -0.000000812 -0.000000615 -0.000000036 44 1 -0.000002768 -0.000001236 0.000000070 45 1 -0.000002159 -0.000000792 0.000000333 46 1 0.000003521 -0.000000181 -0.000001179 47 1 0.000003520 -0.000002357 -0.000002209 48 1 0.000003200 -0.000000836 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000756 RMS 0.000000121 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 2.00D-11 DEPred=-4.43D-11 R=-4.52D-01 Trust test=-4.52D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.38934796D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584584D-03 Quartic linear search produced a step of -0.66556. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.311250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929916 6.648872 2 9 0 -2.037569 10.789944 2.893230 3 9 0 2.327128 9.578273 -0.075651 4 8 0 1.106918 8.410596 4.411568 5 7 0 1.141265 11.148665 5.065998 6 7 0 2.166205 10.869300 5.895509 7 7 0 2.746642 12.497958 4.439407 8 7 0 -0.478321 7.356340 6.487916 9 7 0 3.707279 4.247069 12.059649 10 6 0 3.101877 11.703080 5.483606 11 6 0 1.508025 12.114901 4.202007 12 6 0 -0.087011 10.386184 5.128830 13 6 0 -0.047950 9.169276 4.169090 14 6 0 -1.327993 8.296895 4.356260 15 6 0 -1.292880 7.067520 3.438565 16 6 0 -1.457412 7.850998 5.789333 17 6 0 -2.195857 7.247640 8.025639 18 6 0 -0.874420 7.014063 7.765968 19 6 0 2.936637 4.718715 11.336198 20 6 0 0.109127 6.433435 8.698338 21 6 0 -0.140618 6.390724 10.075609 22 6 0 0.781065 5.827105 10.943559 23 6 0 1.976459 5.303332 10.438318 24 6 0 2.241972 5.350237 9.066011 25 6 0 1.311260 5.912906 8.205223 26 6 0 0.046131 9.669477 2.732557 27 6 0 1.161506 9.374755 1.949897 28 6 0 1.245190 9.874594 0.659128 29 6 0 0.256634 10.669362 0.100958 30 6 0 -0.860707 10.970371 0.873277 31 6 0 -0.943756 10.468663 2.161025 32 1 0 4.072728 11.744232 5.955822 33 1 0 0.845903 12.498906 3.437783 34 1 0 1.017189 8.018942 5.297464 35 1 0 -2.197838 8.911695 4.109464 36 1 0 -2.752769 7.038196 8.926556 37 1 0 -1.053543 6.817880 10.477049 38 1 0 0.587990 5.796998 12.009900 39 1 0 3.171690 4.944687 8.683184 40 1 0 1.506378 5.947850 7.139673 41 1 0 1.959975 8.766582 2.354903 42 1 0 0.366797 11.039891 -0.911001 43 1 0 -1.666939 11.587397 0.494316 44 1 0 -0.928734 11.038042 4.887281 45 1 0 -0.183393 10.043588 6.160900 46 1 0 -0.398669 6.477197 3.647652 47 1 0 -2.175088 6.444810 3.602899 48 1 0 -1.273739 7.373824 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451609 3.867116 5.505357 2.815401 0.000000 6 N 5.960520 5.166400 6.111251 3.060947 1.347826 7 N 7.639474 5.310051 5.393171 4.404088 2.188708 8 N 2.556190 5.209862 7.475823 2.817030 4.361953 9 N 9.345987 12.642616 13.326367 9.087903 10.155177 10 C 7.238160 5.827329 6.001698 3.996196 2.079849 11 C 6.595555 4.004953 5.040215 3.731847 1.347073 12 C 4.076953 2.994263 5.793739 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976449 5.885887 2.438192 3.838431 15 C 3.720597 3.835152 5.635428 2.917125 5.022882 16 C 1.736436 4.166702 7.190568 2.964318 4.260393 17 C 1.717912 6.238157 9.566616 5.032127 5.925694 18 C 2.540383 6.273258 8.849636 4.138600 5.333644 19 C 8.191569 11.527630 12.418417 8.057813 9.158768 20 C 3.985553 7.568801 9.580836 4.825055 6.040910 21 C 4.699342 8.633547 10.922376 6.141465 7.026907 22 C 6.073926 9.868245 11.742425 7.031893 7.936905 23 C 6.757824 10.155968 11.355246 6.836147 7.982937 24 C 6.292911 9.274056 10.072413 5.684891 7.129756 25 C 4.976891 7.950938 9.112615 4.546650 6.107110 26 C 5.236909 2.371300 3.619019 2.351410 2.971912 27 C 6.417845 3.623081 2.345834 2.644315 3.585701 28 C 7.574768 4.074994 1.341006 4.030287 4.588525 29 C 7.794422 3.615893 2.347044 4.940280 5.065957 30 C 6.857566 2.344731 3.605647 4.789937 4.649579 31 C 5.537859 1.354906 4.061305 3.675030 3.639860 32 H 8.034089 6.901149 6.642075 4.721639 3.120891 33 H 6.760403 3.395806 4.802951 4.210779 2.135760 34 H 4.205362 4.773923 5.746113 0.972757 3.140722 35 H 2.828369 2.243375 6.199583 3.356156 4.131416 36 H 2.455134 7.140599 10.644110 6.096375 6.852982 37 H 4.420620 8.617419 11.419639 6.632827 7.269962 38 H 6.775505 10.720856 12.782143 8.052008 8.784317 39 H 7.120269 9.737915 9.944878 5.875587 7.462976 40 H 4.914758 7.351034 8.118774 3.696923 5.610874 41 H 6.586723 4.512665 2.588674 2.254840 3.700627 42 H 8.827154 4.507285 2.583996 5.982534 6.027948 43 H 7.275878 2.555011 4.507107 5.755972 5.383193 44 H 4.111746 2.295061 6.112467 3.357627 2.080643 45 H 3.526781 3.830494 6.738976 2.718774 2.043214 46 H 4.207049 4.674926 5.559643 2.566786 5.119152 47 H 3.479377 4.404854 6.604565 3.910221 5.938443 48 H 4.615487 3.536429 4.889414 3.290632 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436818 6.405701 0.000000 9 N 9.177444 11.272448 7.630926 0.000000 10 C 1.319218 1.359549 5.720193 9.960069 0.000000 11 C 2.202878 1.318052 5.640465 11.334992 2.086254 12 C 2.428617 3.600622 3.343679 10.006079 3.468297 13 C 3.282238 4.354645 2.974712 10.029497 4.250827 14 C 4.603909 5.853076 2.480029 10.054713 5.700593 15 C 5.696961 6.841716 3.169457 10.357588 6.707049 16 C 4.717205 6.410196 1.300509 8.887024 5.976548 17 C 6.056522 8.053272 2.307886 7.753946 7.374202 18 C 5.254224 7.365541 1.381110 6.861773 6.557972 19 C 8.247688 10.398002 6.490365 1.157463 9.113808 20 C 5.635984 7.865966 2.466337 5.387514 6.860045 21 C 6.546168 8.797803 3.730683 4.830940 7.734429 22 C 7.268091 9.521962 4.876204 3.507834 8.350110 23 C 7.187010 9.399082 5.083942 2.596179 8.171445 24 C 6.365366 8.529365 4.251002 3.510837 7.343819 25 C 5.534577 7.720401 2.869711 4.834514 6.643766 26 C 3.992312 4.266896 4.441663 11.393031 4.587090 27 C 4.337157 4.297058 5.230358 11.618141 4.655452 28 C 5.409010 4.840135 6.579275 12.950012 5.483269 29 C 6.104364 5.325978 7.232531 14.005824 6.175507 30 C 5.864744 5.297525 6.688169 13.827661 6.123240 31 C 4.876345 4.788329 5.350249 12.582652 5.378706 32 H 2.098565 2.150842 6.344191 9.674592 1.080385 33 H 3.230979 2.148501 6.123958 12.272606 3.147721 34 H 3.130884 4.877382 2.023059 8.196997 4.237151 35 H 5.105589 6.117027 3.321581 10.946899 6.145492 36 H 6.932597 8.954721 3.349821 7.703173 8.239656 37 H 6.911678 9.119090 4.066202 5.637297 8.128171 38 H 8.099678 10.338037 5.836170 3.483492 9.153903 39 H 6.624438 8.674227 4.894677 3.489132 7.477838 40 H 5.118983 7.192607 2.519456 5.651796 6.197649 41 H 4.123087 4.345937 5.001586 10.847174 4.440242 42 H 7.042411 6.034608 8.308234 15.017957 6.986522 43 H 6.661947 5.989371 7.432220 14.714604 6.902753 44 H 3.259394 3.979992 4.039781 10.911132 4.128403 45 H 2.504565 4.191965 2.723091 9.139596 3.742411 46 H 5.560756 6.838817 2.974279 9.622576 6.552435 47 H 6.609009 7.846259 3.468894 10.533230 7.683283 48 H 6.028150 6.827838 4.174216 11.317462 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822711 3.914670 2.549685 1.534522 0.000000 16 C 5.430865 2.956591 2.519848 1.506411 2.483348 17 C 7.213122 4.763317 4.814474 3.913881 4.678574 18 C 6.663063 4.352666 4.273819 3.671170 4.347916 19 C 10.375026 8.932752 8.948893 8.928044 9.261657 20 C 7.379225 5.329547 5.293731 4.938769 5.480228 21 C 8.365610 6.359024 6.528086 6.144453 6.770237 22 C 9.247344 7.439746 7.599395 7.344419 7.884466 23 C 9.247079 7.634392 7.638519 7.541369 7.924485 24 C 8.364083 6.803404 6.618810 6.603726 6.863846 25 C 7.384388 5.606207 5.361135 5.240569 5.552990 26 C 3.205701 2.504700 1.524033 2.531523 3.010245 27 C 3.563773 3.561937 2.535709 3.626289 3.682863 28 C 4.200006 4.691985 3.806509 4.772755 4.695395 29 C 4.524839 5.047552 4.346576 5.123206 5.149163 30 C 4.242793 4.364586 3.842772 4.415541 4.690386 31 C 3.589838 3.090094 2.554055 3.111796 3.649900 32 H 3.129051 4.453272 5.177142 6.603826 7.549700 33 H 1.081621 2.862440 3.524233 4.819370 5.837324 34 H 4.268235 2.617542 1.931585 2.542244 3.114022 35 H 4.899236 2.769263 2.166084 1.093398 2.161027 36 H 8.139328 5.721714 5.872907 4.949941 5.678924 37 H 8.602105 6.501570 6.806661 6.302925 7.046974 38 H 10.085909 8.298516 8.558913 8.276393 8.866774 39 H 8.617465 7.270657 6.970674 7.085670 7.207277 40 H 6.830988 5.126517 4.649504 4.615090 4.773647 41 H 3.850622 3.808928 2.735910 3.877728 3.826514 42 H 5.347982 6.092031 5.429414 6.175790 6.119885 43 H 4.909749 5.041608 4.687472 5.084968 5.407199 44 H 2.750822 1.091679 2.187205 2.820510 4.242219 45 H 3.314890 1.091709 2.179466 2.760031 4.183186 46 H 5.977165 4.191801 2.764452 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787797 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764882 10.338651 6.787229 27 C 4.890996 7.260244 6.598828 10.626967 7.436418 28 C 6.141499 8.544423 7.948745 11.976806 8.818226 29 C 6.575618 8.973487 8.566964 12.993199 9.585394 30 C 5.852705 8.172982 7.947436 12.766195 9.097030 31 C 4.503403 6.807088 6.584410 11.502310 7.754230 32 H 6.765164 7.987405 7.079930 8.921717 7.171896 33 H 5.695446 7.607662 7.195568 11.282176 8.062643 34 H 2.528595 4.285033 3.268253 7.144374 3.860616 35 H 2.120205 4.255057 4.326946 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738427 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672974 3.405275 40 H 3.772193 4.022553 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354899 9.899634 7.007738 42 H 7.641418 10.040513 9.645605 14.019816 10.659514 43 H 6.483964 8.708276 8.626725 13.635179 9.850061 44 H 3.354169 5.081539 4.947948 9.821584 6.066606 45 H 2.562936 3.917217 3.497397 8.054351 4.422371 46 H 2.755914 4.794813 4.180321 8.563309 5.076337 47 H 2.696835 4.495063 4.398514 9.429371 5.584019 48 H 3.437351 5.711755 5.402547 10.237545 6.526023 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064664 7.974346 6.757399 27 C 8.753694 9.675562 9.449546 8.246406 7.150938 28 C 10.135478 11.061966 10.819600 9.598909 8.523079 29 C 10.860857 11.886315 11.773406 10.611637 9.455962 30 C 10.304106 11.426249 11.474095 10.408334 9.168032 31 C 8.939533 10.082260 10.184394 9.166569 7.897616 32 H 7.961468 8.409813 8.122334 7.342215 6.832999 33 H 9.074351 10.042599 10.102570 9.204858 8.143735 34 H 5.179023 6.061212 5.892632 4.777449 3.602349 35 H 6.795758 8.068049 8.396394 7.547401 6.171040 36 H 2.926239 4.245353 5.259351 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153981 8.794087 7.535908 6.541448 42 H 11.940596 12.956672 12.818197 11.637406 10.501596 43 H 11.006190 12.180326 12.314503 11.298482 10.026344 44 H 7.009810 8.170421 8.493589 7.737331 6.503331 45 H 5.354455 6.448468 6.740274 6.029064 4.845181 46 H 6.433715 7.419208 7.289192 6.132017 4.900380 47 H 6.785128 7.937612 8.078444 7.110141 5.798183 48 H 7.830428 8.931636 8.923147 7.811612 6.529220 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489724 6.288520 7.070880 7.125300 33 H 3.023681 3.474727 3.842834 3.850828 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968545 5.018162 4.061893 36 H 7.288560 8.333956 9.611410 10.006651 9.159542 37 H 8.325746 9.173678 10.536567 11.145122 10.464836 38 H 10.067711 10.692657 12.078854 12.871388 12.364743 39 H 8.216005 8.306834 9.612537 10.720265 10.656630 40 H 5.950252 6.228674 7.581886 8.567266 8.372366 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970372 4.894572 4.944685 4.015151 45 H 3.456324 4.470865 5.686730 6.108037 5.410789 46 H 3.350507 3.703020 4.814131 5.530164 5.300873 47 H 4.011208 4.738128 5.668114 6.001976 5.446021 48 H 2.670070 3.182457 3.949119 4.294572 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862873 4.853641 0.000000 35 H 2.791646 7.124065 4.752220 3.541858 0.000000 36 H 7.798272 8.806784 8.537940 5.323979 5.198300 37 H 9.082759 8.425503 9.243009 5.706012 6.799971 38 H 11.007772 9.174141 10.884083 7.083646 8.937509 39 H 9.486294 7.381341 9.486292 5.055296 8.092460 40 H 7.157362 6.448697 7.553578 2.814686 5.629188 41 H 3.371398 5.128035 4.042774 3.179069 4.515192 42 H 3.388392 7.834748 4.611962 6.934998 6.025915 43 H 2.133653 7.924419 3.976082 6.558098 4.528855 44 H 2.785119 5.162859 2.717445 3.615222 2.595568 45 H 4.093634 4.587899 3.808333 2.507212 3.089912 46 H 4.294064 7.284415 6.152559 2.665242 3.062199 47 H 4.448211 8.523810 6.767994 3.942091 2.518462 48 H 3.120809 7.771658 5.644177 3.757204 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288182 4.957761 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879639 10.194103 7.491481 5.571806 42 H 11.069002 12.228264 13.945843 11.707576 9.593794 43 H 9.642454 11.080591 13.085186 11.601530 9.275515 44 H 5.970059 7.005058 8.972218 8.267487 6.075614 45 H 4.825239 5.458159 7.269069 6.604340 4.537443 46 H 5.807180 6.869176 8.447683 6.360239 4.012931 47 H 5.387685 6.975025 8.873101 7.526467 5.129223 48 H 6.709980 8.108903 9.924243 8.078608 5.685044 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941253 4.488305 0.000000 45 H 4.550867 7.162899 6.057592 1.779488 0.000000 46 H 3.532094 6.495032 6.137278 4.755939 4.368284 47 H 4.903761 6.924685 6.030564 4.929586 4.843699 48 H 3.521070 5.198989 4.637161 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244621356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000030 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2346 1316. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 -0.000004452 -0.000002140 2 9 -0.000001220 -0.000001905 -0.000000577 3 9 0.000001929 0.000004364 0.000001539 4 8 0.000000689 0.000001222 0.000000449 5 7 -0.000002891 0.000001082 0.000001430 6 7 -0.000003054 0.000002044 0.000001943 7 7 -0.000004191 0.000003224 0.000002850 8 7 0.000000814 -0.000001239 -0.000000916 9 7 0.000001202 0.000001651 0.000000354 10 6 -0.000003799 0.000003278 0.000002713 11 6 -0.000003422 0.000001847 0.000001967 12 6 -0.000002002 -0.000000346 0.000000414 13 6 0.000000027 0.000000042 0.000000009 14 6 0.000000920 -0.000001634 -0.000001059 15 6 0.000002868 -0.000001188 -0.000001444 16 6 0.000000562 -0.000002291 -0.000001255 17 6 -0.000000016 -0.000003905 -0.000001905 18 6 0.000000454 -0.000002256 -0.000001277 19 6 0.000001285 0.000000893 0.000000333 20 6 0.000000604 -0.000001425 -0.000000876 21 6 -0.000000143 -0.000002253 -0.000001044 22 6 -0.000000081 -0.000001379 -0.000000722 23 6 0.000000914 0.000000163 -0.000000267 24 6 0.000001645 0.000000997 -0.000000132 25 6 0.000001546 0.000000196 -0.000000385 26 6 0.000000206 0.000000658 0.000000229 27 6 0.000001033 0.000002225 0.000000791 28 6 0.000001220 0.000002796 0.000001004 29 6 0.000000528 0.000001860 0.000000713 30 6 -0.000000233 0.000000217 0.000000229 31 6 -0.000000389 -0.000000330 -0.000000067 32 1 -0.000004118 0.000004265 0.000003315 33 1 -0.000003551 0.000001328 0.000001694 34 1 0.000000743 0.000000914 0.000000191 35 1 0.000000334 -0.000002472 -0.000001311 36 1 -0.000000242 -0.000004922 -0.000002328 37 1 -0.000000883 -0.000003467 -0.000001406 38 1 -0.000000556 -0.000002071 -0.000000798 39 1 0.000002418 0.000002196 0.000000354 40 1 0.000002084 0.000000784 -0.000000249 41 1 0.000001516 0.000003044 0.000001041 42 1 0.000000707 0.000002325 0.000000927 43 1 -0.000000761 -0.000000592 -0.000000051 44 1 -0.000002688 -0.000001291 0.000000198 45 1 -0.000002179 -0.000000882 0.000000263 46 1 0.000003474 -0.000000198 -0.000001181 47 1 0.000003549 -0.000002315 -0.000002189 48 1 0.000003138 -0.000000803 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000032 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 4.55D-12 DEPred=-3.31D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.88660942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 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R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 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-3.10694 D102 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.831727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964134 7.929884 6.648863 2 9 0 -2.037566 10.789951 2.893233 3 9 0 2.327125 9.578267 -0.075650 4 8 0 1.106913 8.410588 4.411565 5 7 0 1.141275 11.148656 5.065998 6 7 0 2.166212 10.869290 5.895511 7 7 0 2.746658 12.497941 4.439405 8 7 0 -0.478323 7.356348 6.487918 9 7 0 3.707289 4.247097 12.059655 10 6 0 3.101888 11.703065 5.483607 11 6 0 1.508041 12.114888 4.202004 12 6 0 -0.087005 10.386181 5.128833 13 6 0 -0.047952 9.169275 4.169091 14 6 0 -1.328000 8.296900 4.356262 15 6 0 -1.292900 7.067531 3.438559 16 6 0 -1.457418 7.850995 5.789333 17 6 0 -2.195866 7.247611 8.025630 18 6 0 -0.874424 7.014057 7.765965 19 6 0 2.936645 4.718738 11.336202 20 6 0 0.109126 6.433437 8.698338 21 6 0 -0.140626 6.390712 10.075606 22 6 0 0.781060 5.827101 10.943558 23 6 0 1.976464 5.303348 10.438320 24 6 0 2.241985 5.350267 9.066015 25 6 0 1.311270 5.912929 8.205225 26 6 0 0.046129 9.669477 2.732559 27 6 0 1.161503 9.374751 1.949898 28 6 0 1.245188 9.874591 0.659129 29 6 0 0.256635 10.669365 0.100961 30 6 0 -0.860705 10.970376 0.873281 31 6 0 -0.943755 10.468667 2.161028 32 1 0 4.072739 11.744214 5.955824 33 1 0 0.845922 12.498892 3.437777 34 1 0 1.017187 8.018940 5.297465 35 1 0 -2.197842 8.911708 4.109473 36 1 0 -2.752780 7.038153 8.926543 37 1 0 -1.053560 6.817852 10.477044 38 1 0 0.587979 5.796983 12.009898 39 1 0 3.171711 4.944732 8.683191 40 1 0 1.506394 5.947882 7.139677 41 1 0 1.959970 8.766575 2.354903 42 1 0 0.366799 11.039894 -0.910998 43 1 0 -1.666935 11.587406 0.494321 44 1 0 -0.928726 11.038044 4.887287 45 1 0 -0.183386 10.043585 6.160902 46 1 0 -0.398688 6.477203 3.647635 47 1 0 -2.175108 6.444822 3.602898 48 1 0 -1.273767 7.373840 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810744 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670118 4.225452 4.794528 0.000000 5 N 5.451636 3.867118 5.505352 2.815400 0.000000 6 N 5.960545 5.166403 6.111252 3.060952 1.347826 7 N 7.639502 5.310054 5.393165 4.404088 2.188708 8 N 2.556190 5.209858 7.475820 2.817025 4.361944 9 N 9.345987 12.642610 13.326360 9.087898 10.155156 10 C 7.238187 5.827333 6.001697 3.996199 2.079849 11 C 6.595584 4.004955 5.040205 3.731843 1.347073 12 C 4.076980 2.994265 5.793737 2.417205 1.447061 13 C 4.023615 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976447 5.885888 2.438193 3.838432 15 C 3.720582 3.835143 5.635428 2.917129 5.022882 16 C 1.736436 4.166704 7.190567 2.964317 4.260397 17 C 1.717912 6.238167 9.566616 5.032129 5.925714 18 C 2.540383 6.273260 8.849634 4.138598 5.333646 19 C 8.191569 11.527624 12.418410 8.057808 9.158748 20 C 3.985553 7.568800 9.580832 4.825051 6.040904 21 C 4.699343 8.633549 10.922377 6.141467 7.026911 22 C 6.073927 9.868245 11.742424 7.031893 7.936903 23 C 6.757825 10.155963 11.355240 6.836142 7.982921 24 C 6.292912 9.274048 10.072402 5.684880 7.129728 25 C 4.976892 7.950931 9.112605 4.546638 6.107085 26 C 5.236918 2.371300 3.619019 2.351409 2.971911 27 C 6.417850 3.623081 2.345834 2.644314 3.585697 28 C 7.574773 4.074995 1.341005 4.030286 4.588521 29 C 7.794429 3.615893 2.347044 4.940279 5.065955 30 C 6.857577 2.344731 3.605647 4.789937 4.649579 31 C 5.537871 1.354906 4.061305 3.675030 3.639860 32 H 8.034115 6.901153 6.642076 4.721644 3.120891 33 H 6.760431 3.395808 4.802934 4.210773 2.135760 34 H 4.205369 4.773924 5.746112 0.972757 3.140717 35 H 2.828371 2.243374 6.199588 3.356157 4.131414 36 H 2.455134 7.140612 10.644111 6.096378 6.853007 37 H 4.420620 8.617425 11.419644 6.632833 7.269979 38 H 6.775505 10.720858 12.782144 8.052011 8.784321 39 H 7.120269 9.737904 9.944862 5.875572 7.462938 40 H 4.914759 7.351025 8.118758 3.696904 5.610838 41 H 6.586725 4.512665 2.588674 2.254838 3.700622 42 H 8.827161 4.507285 2.583996 5.982533 6.027945 43 H 7.275890 2.555011 4.507107 5.755971 5.383193 44 H 4.111775 2.295065 6.112467 3.357627 2.080643 45 H 3.526811 3.830497 6.738974 2.718773 2.043214 46 H 4.207038 4.674915 5.559631 2.566788 5.119151 47 H 3.479350 4.404848 6.604567 3.910223 5.938444 48 H 4.615472 3.536414 4.889420 3.290642 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436809 6.405692 0.000000 9 N 9.177420 11.272420 7.630927 0.000000 10 C 1.319218 1.359549 5.720184 9.960039 0.000000 11 C 2.202878 1.318052 5.640456 11.334968 2.086254 12 C 2.428616 3.600623 3.343671 10.006064 3.468297 13 C 3.282241 4.354645 2.974707 10.029490 4.250828 14 C 4.603911 5.853076 2.480030 10.054716 5.700595 15 C 5.696968 6.841716 3.169469 10.357607 6.707053 16 C 4.717210 6.410200 1.300509 8.887025 5.976553 17 C 6.056541 8.053292 2.307886 7.753946 7.374222 18 C 5.254226 7.365543 1.381110 6.861773 6.557974 19 C 8.247665 10.397976 6.490366 1.157463 9.113780 20 C 5.635976 7.865958 2.466337 5.387514 6.860036 21 C 6.546171 8.797808 3.730684 4.830940 7.734433 22 C 7.268088 9.521958 4.876205 3.507834 8.350106 23 C 7.186990 9.399061 5.083942 2.596179 8.171422 24 C 6.365333 8.529330 4.251003 3.510837 7.343782 25 C 5.534548 7.720371 2.869712 4.834515 6.643734 26 C 3.992314 4.266895 4.441659 11.393025 4.587092 27 C 4.337159 4.297054 5.230354 11.618135 4.655452 28 C 5.409012 4.840130 6.579271 12.950005 5.483269 29 C 6.104365 5.325975 7.232528 14.005817 6.175507 30 C 5.864746 5.297524 6.688166 13.827654 6.123241 31 C 4.876347 4.788330 5.350246 12.582645 5.378708 32 H 2.098565 2.150842 6.344183 9.674559 1.080385 33 H 3.230979 2.148501 6.123948 12.272584 3.147721 34 H 3.130881 4.877376 2.023056 8.196991 4.237146 35 H 5.105589 6.117026 3.321579 10.946897 6.145492 36 H 6.932622 8.954748 3.349821 7.703173 8.239681 37 H 6.911695 9.119109 4.066203 5.637297 8.128190 38 H 8.099682 10.338041 5.836170 3.483492 9.153907 39 H 6.624393 8.674178 4.894677 3.489132 7.477786 40 H 5.118942 7.192565 2.519457 5.651796 6.197604 41 H 4.123088 4.345931 5.001582 10.847167 4.440241 42 H 7.042412 6.034604 8.308231 15.017950 6.986522 43 H 6.661949 5.989371 7.432217 14.714597 6.902755 44 H 3.259392 3.979993 4.039773 10.911116 4.128402 45 H 2.504562 4.191965 2.723081 9.139579 3.742409 46 H 5.560763 6.838814 2.974297 9.622604 6.552439 47 H 6.609013 7.846259 3.468904 10.533249 7.683286 48 H 6.028159 6.827840 4.174228 11.317484 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822708 3.914671 2.549686 1.534522 0.000000 16 C 5.430869 2.956596 2.519849 1.506411 2.483348 17 C 7.213142 4.763334 4.814480 3.913881 4.678568 18 C 6.663065 4.352669 4.273819 3.671171 4.347922 19 C 10.375005 8.932738 8.948887 8.928046 9.261676 20 C 7.379218 5.329542 5.293728 4.938770 5.480239 21 C 8.365614 6.359027 6.528087 6.144454 6.770244 22 C 9.247341 7.439744 7.599395 7.344421 7.884477 23 C 9.247061 7.634380 7.638514 7.541371 7.924502 24 C 8.364053 6.803385 6.618800 6.603728 6.863867 25 C 7.384361 5.606189 5.361125 5.240571 5.553009 26 C 3.205696 2.504699 1.524033 2.531523 3.010242 27 C 3.563764 3.561936 2.535709 3.626289 3.682862 28 C 4.199997 4.691983 3.806509 4.772755 4.695393 29 C 4.524832 5.047551 4.346576 5.123206 5.149158 30 C 4.242789 4.364587 3.842772 4.415540 4.690379 31 C 3.589837 3.090095 2.554055 3.111795 3.649893 32 H 3.129051 4.453272 5.177144 6.603829 7.549706 33 H 1.081621 2.862440 3.524227 4.819366 5.837314 34 H 4.268227 2.617539 1.931585 2.542248 3.114034 35 H 4.899234 2.769260 2.166085 1.093398 2.161026 36 H 8.139355 5.721735 5.872914 4.949941 5.678915 37 H 8.602123 6.501582 6.806667 6.302926 7.046977 38 H 10.085913 8.298518 8.558914 8.276395 8.866783 39 H 8.617423 7.270631 6.970660 7.085673 7.207301 40 H 6.830950 5.126491 4.649489 4.615092 4.773670 41 H 3.850613 3.808926 2.735909 3.877729 3.826516 42 H 5.347975 6.092030 5.429414 6.175790 6.119879 43 H 4.909747 5.041608 4.687472 5.084967 5.407191 44 H 2.750825 1.091679 2.187205 2.820510 4.242217 45 H 3.314891 1.091709 2.179466 2.760032 4.183189 46 H 5.977158 4.191802 2.764449 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171484 1.092275 48 H 5.787793 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265627 1.438717 2.791342 24 C 5.538580 4.937291 3.764351 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724373 1.399728 26 C 3.861528 6.237674 5.764881 10.338645 6.787226 27 C 4.890996 7.260246 6.598827 10.626961 7.436415 28 C 6.141499 8.544426 7.948744 11.976800 8.818223 29 C 6.575618 8.973491 8.566964 12.993193 9.585391 30 C 5.852707 8.172988 7.947437 12.766189 9.097027 31 C 4.503405 6.807095 6.584411 11.502304 7.754228 32 H 6.765168 7.987424 7.079931 8.921687 7.171887 33 H 5.695448 7.607681 7.195569 11.282155 8.062636 34 H 2.528597 4.285037 3.268253 7.144368 3.860613 35 H 2.120205 4.255057 4.326945 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738427 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672975 3.405275 40 H 3.772194 4.022553 2.682771 4.600787 2.148847 41 H 4.930734 7.192731 6.354897 9.899627 7.007733 42 H 7.641419 10.040517 9.645605 14.019809 10.659511 43 H 6.483966 8.708284 8.626726 13.635172 9.850060 44 H 3.354174 5.081557 4.947950 9.821570 6.066601 45 H 2.562942 3.917238 3.497400 8.054335 4.422365 46 H 2.755918 4.794812 4.180333 8.563336 5.076356 47 H 2.696832 4.495049 4.398515 9.429389 5.584027 48 H 3.437351 5.711748 5.402553 10.237566 6.526034 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095300 9.064659 7.974336 6.757390 27 C 8.753694 9.675561 9.449540 8.246396 7.150928 28 C 10.135479 11.061965 10.819594 9.598898 8.523069 29 C 10.860858 11.886314 11.773400 10.611627 9.455953 30 C 10.304108 11.426249 11.474089 10.408325 9.168024 31 C 8.939535 10.082260 10.184388 9.166559 7.897608 32 H 7.961472 8.409808 8.122309 7.342174 6.832965 33 H 9.074355 10.042597 10.102553 9.204830 8.143710 34 H 5.179024 6.061211 5.892626 4.777439 3.602338 35 H 6.795756 8.068046 8.396392 7.547400 6.171039 36 H 2.926239 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153980 8.794081 7.535896 6.541436 42 H 11.940597 12.956671 12.818191 11.637396 10.501587 43 H 11.006192 12.180326 12.314498 11.298473 10.026337 44 H 7.009811 8.170417 8.493576 7.737312 6.503315 45 H 5.354458 6.448465 6.740260 6.029042 4.845160 46 H 6.433731 7.419227 7.289218 6.132046 4.900408 47 H 6.785131 7.937619 8.078460 7.110163 5.798203 48 H 7.830437 8.931648 8.923166 7.811634 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489726 6.288522 7.070882 7.125302 33 H 3.023672 3.474713 3.842818 3.850814 3.438833 34 H 3.200932 3.614589 5.000958 5.882758 5.640112 35 H 2.739620 4.020370 4.968549 5.018166 4.061896 36 H 7.288566 8.333959 9.611413 10.006657 9.159550 37 H 8.325751 9.173683 10.536572 11.145127 10.464842 38 H 10.067712 10.692659 12.078856 12.871390 12.364745 39 H 8.215991 8.306819 9.612522 10.720251 10.656617 40 H 5.950238 6.228658 7.581871 8.567253 8.372355 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944686 4.015153 45 H 3.456324 4.470863 5.686729 6.108036 5.410789 46 H 3.350498 3.703011 4.814119 5.530150 5.300859 47 H 4.011208 4.738129 5.668114 6.001975 5.446018 48 H 2.670069 3.182463 3.949122 4.294568 3.925149 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992464 4.162024 0.000000 34 H 4.436631 4.862870 4.853632 0.000000 35 H 2.791648 7.124064 4.752217 3.541860 0.000000 36 H 7.798281 8.806809 8.537966 5.323983 5.198300 37 H 9.082765 8.425522 9.243026 5.706018 6.799968 38 H 11.007773 9.174144 10.884088 7.083648 8.937506 39 H 9.486282 7.381284 9.486253 5.055282 8.092459 40 H 7.157351 6.448651 7.553543 2.814666 5.629188 41 H 3.371398 5.128037 4.042760 3.179068 4.515195 42 H 3.388392 7.834750 4.611950 6.934997 6.025919 43 H 2.133653 7.924421 3.976077 6.558098 4.528857 44 H 2.785122 5.162858 2.717449 3.615220 2.595565 45 H 4.093635 4.587896 3.808335 2.507207 3.089910 46 H 4.294052 7.284422 6.152546 2.665256 3.062199 47 H 4.448208 8.523814 6.767987 3.942100 2.518464 48 H 3.120800 7.771669 5.644166 3.757220 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879643 10.194105 7.491465 5.571789 42 H 11.069007 12.228269 13.945845 11.707562 9.593781 43 H 9.642465 11.080597 13.085188 11.601517 9.275505 44 H 5.970083 7.005069 8.972218 8.267462 6.075592 45 H 4.825264 5.458172 7.269070 6.604311 4.537415 46 H 5.807176 6.869187 8.447701 6.360271 4.012964 47 H 5.387666 6.975020 8.873105 7.526495 5.129250 48 H 6.709971 8.108906 9.924253 8.078636 5.685069 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941254 4.488307 0.000000 45 H 4.550864 7.162898 6.057594 1.779488 0.000000 46 H 3.532088 6.495017 6.137263 4.755938 4.368289 47 H 4.903764 6.924683 6.030561 4.929585 4.843701 48 H 3.521082 5.198984 4.637148 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723255 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244610169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000019 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3506. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 -0.000004355 -0.000002154 2 9 -0.000001202 -0.000001883 -0.000000534 3 9 0.000001987 0.000004373 0.000001515 4 8 0.000000773 0.000001225 0.000000462 5 7 -0.000003028 0.000001189 0.000001317 6 7 -0.000002793 0.000001859 0.000001852 7 7 -0.000004015 0.000002928 0.000002744 8 7 0.000000751 -0.000001457 -0.000000979 9 7 0.000001236 0.000001617 0.000000367 10 6 -0.000003822 0.000003578 0.000002921 11 6 -0.000003757 0.000001945 0.000002143 12 6 -0.000001956 -0.000000606 0.000000294 13 6 -0.000000194 0.000000100 0.000000067 14 6 0.000001083 -0.000001593 -0.000000978 15 6 0.000002853 -0.000001163 -0.000001427 16 6 0.000000476 -0.000002156 -0.000001279 17 6 -0.000000001 -0.000003849 -0.000001842 18 6 0.000000451 -0.000002306 -0.000001213 19 6 0.000001030 0.000001030 0.000000110 20 6 0.000000617 -0.000001435 -0.000000835 21 6 -0.000000102 -0.000002203 -0.000001091 22 6 0.000000161 -0.000001487 -0.000000784 23 6 0.000000951 0.000000143 -0.000000164 24 6 0.000001595 0.000000964 0.000000053 25 6 0.000001525 0.000000122 -0.000000351 26 6 0.000000246 0.000000606 0.000000176 27 6 0.000001117 0.000002227 0.000000732 28 6 0.000001027 0.000002831 0.000001101 29 6 0.000000685 0.000001829 0.000000645 30 6 -0.000000235 0.000000213 0.000000164 31 6 -0.000000462 -0.000000338 -0.000000013 32 1 -0.000004108 0.000004251 0.000003332 33 1 -0.000003537 0.000001392 0.000001716 34 1 0.000000650 0.000000898 0.000000194 35 1 0.000000346 -0.000002493 -0.000001355 36 1 -0.000000237 -0.000004887 -0.000002290 37 1 -0.000000889 -0.000003405 -0.000001415 38 1 -0.000000546 -0.000002028 -0.000000852 39 1 0.000002349 0.000002189 0.000000359 40 1 0.000002071 0.000000780 -0.000000275 41 1 0.000001483 0.000003097 0.000001013 42 1 0.000000688 0.000002323 0.000000943 43 1 -0.000000794 -0.000000596 -0.000000058 44 1 -0.000002690 -0.000001258 0.000000122 45 1 -0.000002205 -0.000000845 0.000000289 46 1 0.000003498 -0.000000213 -0.000001168 47 1 0.000003554 -0.000002322 -0.000002215 48 1 0.000003162 -0.000000830 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000085 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.55D-11 DEPred=-8.83D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.37232542D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89485 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13176 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00001 0.00001 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 0.00001 0.00001 1.16887 D6 -0.95556 0.00000 0.00000 0.00001 0.00001 -0.95555 D7 -3.05166 0.00000 0.00000 0.00001 0.00001 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D11 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D12 -3.07273 0.00000 0.00000 0.00001 0.00001 -3.07273 D13 0.07424 -0.00000 0.00000 0.00000 0.00000 0.07424 D14 -1.58703 0.00000 0.00000 0.00002 0.00002 -1.58701 D15 2.55855 -0.00000 0.00000 0.00002 0.00002 2.55857 D16 0.50386 0.00000 0.00000 0.00002 0.00002 0.50388 D17 1.46810 0.00000 0.00000 0.00001 0.00001 1.46811 D18 -0.66951 0.00000 0.00000 0.00002 0.00002 -0.66949 D19 -2.72420 0.00000 0.00000 0.00002 0.00002 -2.72418 D20 -0.00372 -0.00000 0.00000 -0.00001 -0.00001 -0.00373 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13691 D24 0.00720 -0.00000 0.00000 -0.00001 -0.00001 0.00719 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12773 -0.00000 0.00000 -0.00001 -0.00001 -3.12774 D28 0.01187 -0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13904 -0.00000 0.00000 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0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000037 0.000004 NO Predicted change in Energy=-3.790756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929945 6.648881 2 9 0 -2.037572 10.789930 2.893219 3 9 0 2.327141 9.578278 -0.075644 4 8 0 1.106923 8.410602 4.411573 5 7 0 1.141253 11.148677 5.065998 6 7 0 2.166197 10.869315 5.895506 7 7 0 2.746619 12.497983 4.439411 8 7 0 -0.478320 7.356334 6.487914 9 7 0 3.707269 4.247026 12.059635 10 6 0 3.101861 11.703105 5.483607 11 6 0 1.508004 12.114921 4.202013 12 6 0 -0.087017 10.386187 5.128828 13 6 0 -0.047948 9.169278 4.169090 14 6 0 -1.327987 8.296891 4.356260 15 6 0 -1.292866 7.067513 3.438571 16 6 0 -1.457409 7.851000 5.789335 17 6 0 -2.195847 7.247671 8.025651 18 6 0 -0.874416 7.014072 7.765972 19 6 0 2.936629 4.718683 11.336189 20 6 0 0.109129 6.433436 8.698339 21 6 0 -0.140605 6.390742 10.075612 22 6 0 0.781075 5.827113 10.943559 23 6 0 1.976454 5.303312 10.438312 24 6 0 2.241956 5.350200 9.066002 25 6 0 1.311247 5.912880 8.205217 26 6 0 0.046134 9.669475 2.732556 27 6 0 1.161514 9.374758 1.949901 28 6 0 1.245198 9.874594 0.659130 29 6 0 0.256639 10.669354 0.100954 30 6 0 -0.860707 10.970357 0.873269 31 6 0 -0.943756 10.468653 2.161018 32 1 0 4.072713 11.744261 5.955820 33 1 0 0.845879 12.498926 3.437792 34 1 0 1.017192 8.018947 5.297469 35 1 0 -2.197834 8.911687 4.109458 36 1 0 -2.752756 7.038241 8.926573 37 1 0 -1.053518 6.817919 10.477056 38 1 0 0.588009 5.797019 12.009902 39 1 0 3.171663 4.944628 8.683172 40 1 0 1.506356 5.947810 7.139665 41 1 0 1.959987 8.766593 2.354911 42 1 0 0.366803 11.039880 -0.911006 43 1 0 -1.666942 11.587376 0.494304 44 1 0 -0.928745 11.038039 4.887274 45 1 0 -0.183401 10.043593 6.160898 46 1 0 -0.398652 6.477195 3.647664 47 1 0 -2.175071 6.444799 3.602904 48 1 0 -1.273721 7.373811 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810716 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670107 4.225453 4.794530 0.000000 5 N 5.451585 3.867117 5.505358 2.815405 0.000000 6 N 5.960498 5.166401 6.111244 3.060945 1.347827 7 N 7.639450 5.310051 5.393177 4.404096 2.188708 8 N 2.556189 5.209864 7.475824 2.817032 4.361963 9 N 9.345987 12.642625 13.326365 9.087905 10.155204 10 C 7.238138 5.827330 6.001696 3.996200 2.079850 11 C 6.595530 4.004954 5.040227 3.731857 1.347073 12 C 4.076930 2.994264 5.793738 2.417205 1.447061 13 C 4.023596 2.865827 4.881199 1.402895 2.477229 14 C 2.840364 2.976448 5.885889 2.438191 3.838432 15 C 3.720611 3.835151 5.635432 2.917123 5.022883 16 C 1.736435 4.166699 7.190569 2.964317 4.260390 17 C 1.717912 6.238149 9.566615 5.032122 5.925675 18 C 2.540382 6.273257 8.849636 4.138597 5.333641 19 C 8.191568 11.527638 12.418417 8.057815 9.158793 20 C 3.985552 7.568803 9.580835 4.825054 6.040917 21 C 4.699343 8.633546 10.922370 6.141457 7.026901 22 C 6.073926 9.868247 11.742419 7.031887 7.936907 23 C 6.757824 10.155974 11.355245 6.836148 7.982957 24 C 6.292909 9.274065 10.072418 5.684899 7.129791 25 C 4.976890 7.950946 9.112621 4.546658 6.107141 26 C 5.236903 2.371300 3.619019 2.351411 2.971914 27 C 6.417842 3.623081 2.345834 2.644316 3.585702 28 C 7.574766 4.074994 1.341006 4.030288 4.588527 29 C 7.794418 3.615894 2.347043 4.940281 5.065960 30 C 6.857559 2.344731 3.605647 4.789938 4.649582 31 C 5.537851 1.354906 4.061304 3.675031 3.639863 32 H 8.034068 6.901149 6.642068 4.721641 3.120892 33 H 6.760379 3.395809 4.802973 4.210794 2.135761 34 H 4.205356 4.773924 5.746114 0.972757 3.140729 35 H 2.828369 2.243372 6.199583 3.356155 4.131416 36 H 2.455135 7.140589 10.644109 6.096369 6.852957 37 H 4.420621 8.617413 11.419629 6.632814 7.269940 38 H 6.775506 10.720856 12.782133 8.051999 8.784311 39 H 7.120266 9.737928 9.944888 5.875601 7.463025 40 H 4.914755 7.351045 8.118785 3.696942 5.610919 41 H 6.586723 4.512665 2.588674 2.254841 3.700627 42 H 8.827151 4.507286 2.583996 5.982535 6.027950 43 H 7.275869 2.555011 4.507107 5.755972 5.383196 44 H 4.111719 2.295063 6.112467 3.357627 2.080642 45 H 3.526754 3.830496 6.738976 2.718774 2.043214 46 H 4.207062 4.674926 5.559648 2.566784 5.119153 47 H 3.479399 4.404852 6.604569 3.910219 5.938444 48 H 4.615501 3.536430 4.889417 3.290629 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436829 6.405713 0.000000 9 N 9.177478 11.272487 7.630925 0.000000 10 C 1.319218 1.359549 5.720205 9.960109 0.000000 11 C 2.202878 1.318052 5.640477 11.335024 2.086254 12 C 2.428617 3.600622 3.343687 10.006098 3.468298 13 C 3.282236 4.354648 2.974715 10.029502 4.250827 14 C 4.603907 5.853077 2.480027 10.054710 5.700593 15 C 5.696959 6.841719 3.169448 10.357569 6.707049 16 C 4.717204 6.410195 1.300509 8.887023 5.976548 17 C 6.056505 8.053252 2.307887 7.753946 7.374184 18 C 5.254223 7.365540 1.381110 6.861773 6.557972 19 C 8.247719 10.398036 6.490365 1.157463 9.113845 20 C 5.635994 7.865975 2.466336 5.387514 6.860056 21 C 6.546162 8.797796 3.730683 4.830941 7.734423 22 C 7.268095 9.521965 4.876203 3.507835 8.350114 23 C 7.187035 9.399110 5.083941 2.596179 8.171475 24 C 6.365408 8.529410 4.251001 3.510836 7.343868 25 C 5.534614 7.720439 2.869711 4.834514 6.643807 26 C 3.992309 4.266899 4.441665 11.393036 4.587091 27 C 4.337152 4.297063 5.230359 11.618142 4.655451 28 C 5.409005 4.840140 6.579276 12.950012 5.483268 29 C 6.104361 5.325983 7.232532 14.005827 6.175507 30 C 5.864743 5.297528 6.688170 13.827666 6.123241 31 C 4.876344 4.788332 5.350251 12.582658 5.378707 32 H 2.098565 2.150842 6.344204 9.674639 1.080385 33 H 3.230980 2.148501 6.123970 12.272636 3.147721 34 H 3.130887 4.877391 2.023060 8.196999 4.237159 35 H 5.105589 6.117026 3.321582 10.946900 6.145492 36 H 6.932575 8.954694 3.349821 7.703173 8.239631 37 H 6.911655 9.119064 4.066201 5.637299 8.128146 38 H 8.099673 10.338029 5.836169 3.483494 9.153897 39 H 6.624497 8.674292 4.894676 3.489130 7.477908 40 H 5.119036 7.192662 2.519456 5.651795 6.197708 41 H 4.123078 4.345941 5.001589 10.847173 4.440239 42 H 7.042408 6.034613 8.308235 15.017959 6.986522 43 H 6.661947 5.989374 7.432220 14.714610 6.902755 44 H 3.259396 3.979990 4.039787 10.911152 4.128403 45 H 2.504568 4.191965 2.723101 9.139617 3.742413 46 H 5.560752 6.838822 2.974266 9.622552 6.552436 47 H 6.609007 7.846262 3.468883 10.533206 7.683284 48 H 6.028147 6.827842 4.174208 11.317442 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331499 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822718 3.914669 2.549685 1.534522 0.000000 16 C 5.430864 2.956588 2.519847 1.506411 2.483348 17 C 7.213102 4.763300 4.814468 3.913882 4.678582 18 C 6.663061 4.352663 4.273817 3.671170 4.347914 19 C 10.375055 8.932769 8.948899 8.928042 9.261641 20 C 7.379233 5.329552 5.293732 4.938767 5.480219 21 C 8.365602 6.359019 6.528081 6.144450 6.770232 22 C 9.247345 7.439747 7.599393 7.344417 7.884457 23 C 9.247102 7.634406 7.638524 7.541367 7.924471 24 C 8.364122 6.803427 6.618819 6.603723 6.863827 25 C 7.384421 5.606228 5.361144 5.240567 5.552972 26 C 3.205709 2.504700 1.524034 2.531523 3.010247 27 C 3.563784 3.561937 2.535710 3.626290 3.682866 28 C 4.200018 4.691985 3.806510 4.772756 4.695398 29 C 4.524849 5.047553 4.346577 5.123206 5.149166 30 C 4.242800 4.364588 3.842772 4.415540 4.690387 31 C 3.589845 3.090096 2.554055 3.111795 3.649900 32 H 3.129051 4.453273 5.177141 6.603826 7.549699 33 H 1.081621 2.862441 3.524242 4.819375 5.837335 34 H 4.268246 2.617544 1.931586 2.542242 3.114016 35 H 4.899236 2.769262 2.166084 1.093398 2.161026 36 H 8.139301 5.721693 5.872899 4.949942 5.678935 37 H 8.602080 6.501554 6.806650 6.302923 7.046975 38 H 10.085901 8.298512 8.558908 8.276391 8.866767 39 H 8.617520 7.270689 6.970689 7.085668 7.207253 40 H 6.831036 5.126548 4.649520 4.615087 4.773623 41 H 3.850633 3.808927 2.735910 3.877730 3.826518 42 H 5.347992 6.092032 5.429415 6.175790 6.119887 43 H 4.909755 5.041610 4.687472 5.084966 5.407199 44 H 2.750819 1.091680 2.187203 2.820508 4.242217 45 H 3.314888 1.091709 2.179467 2.760030 4.183185 46 H 5.977173 4.191799 2.764451 2.162653 1.091702 47 H 6.787803 4.714122 3.502572 2.171484 1.092275 48 H 5.787805 4.240590 2.809017 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237665 5.764881 10.338655 6.787230 27 C 4.890997 7.260242 6.598828 10.626969 7.436418 28 C 6.141499 8.544421 7.948744 11.976808 8.818225 29 C 6.575618 8.973484 8.566963 12.993203 9.585395 30 C 5.852704 8.172977 7.947435 12.766200 9.097030 31 C 4.503401 6.807082 6.584408 11.502317 7.754231 32 H 6.765164 7.987388 7.079931 8.921760 7.171909 33 H 5.695446 7.607643 7.195566 11.282202 8.062650 34 H 2.528594 4.285027 3.268250 7.144376 3.860614 35 H 2.120205 4.255058 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636228 2.672974 3.405275 40 H 3.772191 4.022551 2.682769 4.600787 2.148847 41 H 4.930737 7.192730 6.354899 9.899634 7.007737 42 H 7.641418 10.040511 9.645605 14.019818 10.659514 43 H 6.483961 8.708269 8.626723 13.635185 9.850062 44 H 3.354164 5.081520 4.947944 9.821602 6.066611 45 H 2.562932 3.917196 3.497393 8.054370 4.422377 46 H 2.755914 4.794821 4.180317 8.563286 5.076325 47 H 2.696835 4.495077 4.398512 9.429350 5.584009 48 H 3.437352 5.711762 5.402545 10.237528 6.526014 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789020 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095298 9.064667 7.974354 6.757406 27 C 8.753688 9.675557 9.449546 8.246413 7.150944 28 C 10.135472 11.061961 10.819600 9.598915 8.523084 29 C 10.860853 11.886312 11.773408 10.611643 9.455968 30 C 10.304103 11.426248 11.474098 10.408341 9.168038 31 C 8.939530 10.082259 10.184398 9.166577 7.897623 32 H 7.961463 8.409819 8.122368 7.342269 6.833044 33 H 9.074344 10.042601 10.102591 9.204894 8.143766 34 H 5.179015 6.061206 5.892633 4.777458 3.602359 35 H 6.795759 8.068050 8.396395 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154396 3.406131 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153975 8.794087 7.535914 6.541455 42 H 11.940591 12.956669 12.818198 11.637412 10.501601 43 H 11.006188 12.180326 12.314507 11.298489 10.026350 44 H 7.009806 8.170423 8.493603 7.737353 6.503350 45 H 5.354450 6.448470 6.740290 6.029090 4.845205 46 H 6.433706 7.419194 7.289172 6.131992 4.900357 47 H 6.785125 7.937603 8.078425 7.110114 5.798158 48 H 7.830423 8.931627 8.923132 7.811592 6.529203 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559452 5.489719 6.288515 7.070877 7.125299 33 H 3.023697 3.474748 3.842855 3.850847 3.438857 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739616 4.020367 4.968544 5.018161 4.061890 36 H 7.288554 8.333954 9.611407 10.006647 9.159536 37 H 8.325736 9.173667 10.536556 11.145113 10.464829 38 H 10.067705 10.692649 12.078846 12.871382 12.364740 39 H 8.216017 8.306846 9.612548 10.720276 10.656641 40 H 5.950265 6.228687 7.581897 8.567276 8.372376 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970372 4.894572 4.944686 4.015153 45 H 3.456325 4.470866 5.686731 6.108038 5.410791 46 H 3.350509 3.703025 4.814135 5.530168 5.300874 47 H 4.011209 4.738131 5.668116 6.001978 5.446021 48 H 2.670071 3.182459 3.949122 4.294575 3.925160 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992483 4.162024 0.000000 34 H 4.436631 4.862880 4.853654 0.000000 35 H 2.791643 7.124065 4.752222 3.541856 0.000000 36 H 7.798265 8.806760 8.537914 5.323973 5.198301 37 H 9.082752 8.425477 9.242986 5.705999 6.799972 38 H 11.007769 9.174135 10.884077 7.083637 8.937510 39 H 9.486307 7.381419 9.486343 5.055311 8.092460 40 H 7.157373 6.448761 7.553623 2.814707 5.629187 41 H 3.371398 5.128028 4.042793 3.179070 4.515193 42 H 3.388392 7.834745 4.611981 6.934998 6.025913 43 H 2.133653 7.924419 3.976093 6.558098 4.528852 44 H 2.785121 5.162860 2.717440 3.615224 2.595565 45 H 4.093636 4.587901 3.808331 2.507214 3.089913 46 H 4.294065 7.284414 6.152573 2.665234 3.062199 47 H 4.448210 8.523809 6.768003 3.942086 2.518462 48 H 3.120810 7.771657 5.644192 3.757199 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482345 0.000000 41 H 8.269455 8.879627 10.194094 7.491493 5.571821 42 H 11.068998 12.228255 13.945837 11.707587 9.593803 43 H 9.642447 11.080584 13.085184 11.601541 9.275524 44 H 5.970036 7.005043 8.972216 8.267517 6.075641 45 H 4.825213 5.458140 7.269065 6.604375 4.537478 46 H 5.807190 6.869173 8.447672 6.360209 4.012901 47 H 5.387703 6.975031 8.873097 7.526433 5.129190 48 H 6.709991 8.108903 9.924236 8.078585 5.685022 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941254 4.488306 0.000000 45 H 4.550866 7.162900 6.057594 1.779488 0.000000 46 H 3.532100 6.495036 6.137278 4.755937 4.368281 47 H 4.903766 6.924686 6.030563 4.929583 4.843698 48 H 3.521073 5.198992 4.637162 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242218739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000029 0.000017 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004183 -0.000002044 2 9 -0.000001211 -0.000001937 -0.000000614 3 9 0.000001953 0.000004336 0.000001572 4 8 0.000000771 0.000001525 0.000000191 5 7 -0.000002694 0.000000909 0.000001576 6 7 -0.000003493 0.000002299 0.000001984 7 7 -0.000004299 0.000004007 0.000003190 8 7 0.000000943 -0.000001238 -0.000000723 9 7 0.000001354 0.000001563 0.000000599 10 6 -0.000003726 0.000002646 0.000002296 11 6 -0.000003081 0.000001528 0.000001507 12 6 -0.000002163 0.000000024 0.000000672 13 6 0.000000368 -0.000000232 -0.000000114 14 6 0.000000387 -0.000001652 -0.000001205 15 6 0.000002929 -0.000001251 -0.000001600 16 6 0.000000783 -0.000002343 -0.000001343 17 6 0.000000056 -0.000004071 -0.000002140 18 6 0.000000473 -0.000002176 -0.000001231 19 6 0.000000971 0.000001098 -0.000000178 20 6 0.000000581 -0.000001425 -0.000000960 21 6 -0.000000214 -0.000002198 -0.000000870 22 6 -0.000000027 -0.000001450 -0.000000562 23 6 0.000000972 0.000000131 -0.000000178 24 6 0.000001895 0.000000856 0.000000000 25 6 0.000001520 0.000000202 -0.000000436 26 6 0.000000217 0.000000709 0.000000424 27 6 0.000000825 0.000002358 0.000000877 28 6 0.000001433 0.000002777 0.000000881 29 6 0.000000289 0.000001804 0.000000924 30 6 -0.000000298 0.000000260 0.000000145 31 6 -0.000000235 -0.000000294 -0.000000013 32 1 -0.000004146 0.000004275 0.000003323 33 1 -0.000003622 0.000001231 0.000001754 34 1 0.000000725 0.000000804 0.000000340 35 1 0.000000343 -0.000002551 -0.000001252 36 1 -0.000000255 -0.000004922 -0.000002369 37 1 -0.000000849 -0.000003507 -0.000001436 38 1 -0.000000580 -0.000002060 -0.000000863 39 1 0.000002362 0.000002243 0.000000338 40 1 0.000002098 0.000000786 -0.000000210 41 1 0.000001571 0.000002954 0.000001055 42 1 0.000000724 0.000002349 0.000000869 43 1 -0.000000705 -0.000000588 -0.000000066 44 1 -0.000002575 -0.000001345 0.000000298 45 1 -0.000002233 -0.000000950 0.000000174 46 1 0.000003485 -0.000000262 -0.000001132 47 1 0.000003573 -0.000002277 -0.000002188 48 1 0.000003086 -0.000000761 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000611 RMS 0.000000104 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.73D-12 DEPred=-3.79D-11 R= 7.20D-02 Trust test= 7.20D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.63601842D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584592D-03 Quartic linear search produced a step of -0.49122. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.539016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929916 6.648873 2 9 0 -2.037570 10.789939 2.893226 3 9 0 2.327135 9.578276 -0.075645 4 8 0 1.106918 8.410595 4.411569 5 7 0 1.141263 11.148666 5.065997 6 7 0 2.166204 10.869303 5.895508 7 7 0 2.746637 12.497963 4.439407 8 7 0 -0.478321 7.356340 6.487916 9 7 0 3.707278 4.247061 12.059645 10 6 0 3.101874 11.703086 5.483605 11 6 0 1.508022 12.114903 4.202007 12 6 0 -0.087011 10.386183 5.128831 13 6 0 -0.047950 9.169276 4.169091 14 6 0 -1.327994 8.296895 4.356260 15 6 0 -1.292883 7.067521 3.438564 16 6 0 -1.457413 7.850997 5.789334 17 6 0 -2.195856 7.247642 8.025641 18 6 0 -0.874420 7.014065 7.765969 19 6 0 2.936637 4.718710 11.336195 20 6 0 0.109127 6.433436 8.698339 21 6 0 -0.140614 6.390728 10.075609 22 6 0 0.781068 5.827108 10.943559 23 6 0 1.976459 5.303330 10.438316 24 6 0 2.241970 5.350231 9.066009 25 6 0 1.311257 5.912902 8.205221 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161510 9.374756 1.949900 28 6 0 1.245195 9.874594 0.659131 29 6 0 0.256638 10.669360 0.100959 30 6 0 -0.860706 10.970367 0.873275 31 6 0 -0.943755 10.468660 2.161024 32 1 0 4.072725 11.744239 5.955821 33 1 0 0.845899 12.498907 3.437783 34 1 0 1.017190 8.018943 5.297467 35 1 0 -2.197839 8.911696 4.109466 36 1 0 -2.752767 7.038199 8.926559 37 1 0 -1.053537 6.817889 10.477051 38 1 0 0.587996 5.797004 12.009900 39 1 0 3.171685 4.944676 8.683181 40 1 0 1.506373 5.947843 7.139671 41 1 0 1.959979 8.766586 2.354908 42 1 0 0.366802 11.039888 -0.911001 43 1 0 -1.666938 11.587390 0.494313 44 1 0 -0.928736 11.038040 4.887282 45 1 0 -0.183393 10.043588 6.160901 46 1 0 -0.398670 6.477199 3.647648 47 1 0 -2.175090 6.444810 3.602901 48 1 0 -1.273745 7.373826 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451609 3.867118 5.505352 2.815402 0.000000 6 N 5.960521 5.166402 6.111245 3.060948 1.347826 7 N 7.639474 5.310053 5.393167 4.404093 2.188708 8 N 2.556190 5.209861 7.475822 2.817029 4.361954 9 N 9.345987 12.642617 13.326362 9.087901 10.155181 10 C 7.238161 5.827331 6.001692 3.996199 2.079849 11 C 6.595555 4.004954 5.040212 3.731850 1.347073 12 C 4.076953 2.994265 5.793737 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720598 3.835146 5.635431 2.917127 5.022882 16 C 1.736436 4.166701 7.190569 2.964317 4.260394 17 C 1.717912 6.238157 9.566616 5.032126 5.925694 18 C 2.540383 6.273258 8.849635 4.138598 5.333644 19 C 8.191569 11.527631 12.418413 8.057811 9.158771 20 C 3.985553 7.568801 9.580833 4.825053 6.040911 21 C 4.699343 8.633546 10.922372 6.141461 7.026905 22 C 6.073927 9.868245 11.742420 7.031889 7.936904 23 C 6.757824 10.155968 11.355242 6.836145 7.982940 24 C 6.292911 9.274057 10.072411 5.684890 7.129761 25 C 4.976891 7.950939 9.112613 4.546649 6.107115 26 C 5.236910 2.371300 3.619019 2.351410 2.971911 27 C 6.417846 3.623081 2.345834 2.644315 3.585697 28 C 7.574769 4.074994 1.341005 4.030286 4.588521 29 C 7.794423 3.615893 2.347043 4.940280 5.065955 30 C 6.857567 2.344731 3.605647 4.789937 4.649579 31 C 5.537860 1.354906 4.061304 3.675030 3.639860 32 H 8.034090 6.901151 6.642068 4.721643 3.120891 33 H 6.760403 3.395807 4.802949 4.210782 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140722 35 H 2.828369 2.243372 6.199586 3.356156 4.131415 36 H 2.455134 7.140599 10.644110 6.096374 6.852981 37 H 4.420621 8.617418 11.419635 6.632823 7.269958 38 H 6.775506 10.720855 12.782137 8.052004 8.784315 39 H 7.120268 9.737916 9.944876 5.875587 7.462984 40 H 4.914757 7.351035 8.118773 3.696924 5.610882 41 H 6.586724 4.512665 2.588674 2.254839 3.700622 42 H 8.827156 4.507285 2.583996 5.982534 6.027945 43 H 7.275879 2.555011 4.507107 5.755971 5.383193 44 H 4.111744 2.295065 6.112467 3.357627 2.080643 45 H 3.526781 3.830497 6.738974 2.718773 2.043214 46 H 4.207052 4.674919 5.559641 2.566786 5.119152 47 H 3.479377 4.404849 6.604570 3.910221 5.938444 48 H 4.615487 3.536420 4.889421 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436820 6.405703 0.000000 9 N 9.177450 11.272455 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960076 0.000000 11 C 2.202878 1.318052 5.640467 11.334997 2.086254 12 C 2.428616 3.600622 3.343679 10.006080 3.468297 13 C 3.282238 4.354647 2.974711 10.029496 4.250828 14 C 4.603910 5.853077 2.480029 10.054713 5.700594 15 C 5.696964 6.841718 3.169459 10.357588 6.707051 16 C 4.717207 6.410198 1.300509 8.887024 5.976551 17 C 6.056522 8.053271 2.307886 7.753946 7.374203 18 C 5.254225 7.365542 1.381110 6.861773 6.557973 19 C 8.247693 10.398007 6.490365 1.157463 9.113814 20 C 5.635986 7.865967 2.466337 5.387514 6.860047 21 C 6.546166 8.797802 3.730683 4.830940 7.734428 22 C 7.268091 9.521962 4.876204 3.507834 8.350110 23 C 7.187014 9.399087 5.083942 2.596179 8.171450 24 C 6.365373 8.529373 4.251002 3.510836 7.343828 25 C 5.534584 7.720408 2.869711 4.834514 6.643774 26 C 3.992310 4.266896 4.441662 11.393030 4.587090 27 C 4.337153 4.297056 5.230357 11.618138 4.655449 28 C 5.409006 4.840132 6.579274 12.950008 5.483265 29 C 6.104361 5.325976 7.232530 14.005821 6.175504 30 C 5.864743 5.297524 6.688168 13.827660 6.123239 31 C 4.876344 4.788329 5.350248 12.582651 5.378706 32 H 2.098565 2.150842 6.344195 9.674601 1.080385 33 H 3.230979 2.148501 6.123959 12.272610 3.147721 34 H 3.130884 4.877384 2.023058 8.196995 4.237153 35 H 5.105589 6.117026 3.321581 10.946898 6.145492 36 H 6.932597 8.954720 3.349821 7.703173 8.239655 37 H 6.911673 9.119085 4.066202 5.637297 8.128166 38 H 8.099676 10.338034 5.836169 3.483492 9.153901 39 H 6.624449 8.674239 4.894677 3.489131 7.477851 40 H 5.118993 7.192618 2.519457 5.651795 6.197661 41 H 4.123081 4.345934 5.001586 10.847169 4.440237 42 H 7.042408 6.034605 8.308233 15.017954 6.986518 43 H 6.661947 5.989370 7.432219 14.714603 6.902753 44 H 3.259394 3.979992 4.039780 10.911133 4.128402 45 H 2.504564 4.191965 2.723091 9.139597 3.742411 46 H 5.560758 6.838819 2.974282 9.622579 6.552438 47 H 6.609011 7.846260 3.468894 10.533228 7.683285 48 H 6.028154 6.827841 4.174218 11.317464 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483349 17 C 7.213121 4.763316 4.814474 3.913882 4.678576 18 C 6.663063 4.352665 4.273818 3.671170 4.347918 19 C 10.375030 8.932753 8.948893 8.928044 9.261659 20 C 7.379226 5.329547 5.293730 4.938769 5.480230 21 C 8.365607 6.359021 6.528084 6.144452 6.770239 22 C 9.247343 7.439744 7.599393 7.344419 7.884468 23 C 9.247082 7.634393 7.638518 7.541369 7.924487 24 C 8.364089 6.803407 6.618810 6.603726 6.863847 25 C 7.384393 5.606209 5.361135 5.240569 5.552991 26 C 3.205701 2.504699 1.524033 2.531524 3.010245 27 C 3.563771 3.561936 2.535709 3.626290 3.682865 28 C 4.200004 4.691983 3.806509 4.772756 4.695396 29 C 4.524837 5.047552 4.346576 5.123206 5.149162 30 C 4.242792 4.364587 3.842772 4.415540 4.690382 31 C 3.589839 3.090096 2.554055 3.111795 3.649896 32 H 3.129051 4.453272 5.177143 6.603828 7.549703 33 H 1.081621 2.862441 3.524233 4.819369 5.837323 34 H 4.268236 2.617541 1.931585 2.542246 3.114026 35 H 4.899234 2.769261 2.166084 1.093398 2.161026 36 H 8.139327 5.721712 5.872906 4.949942 5.678926 37 H 8.602100 6.501566 6.806657 6.302925 7.046977 38 H 10.085906 8.298513 8.558910 8.276393 8.866776 39 H 8.617474 7.270661 6.970675 7.085671 7.207277 40 H 6.830996 5.126521 4.649505 4.615090 4.773647 41 H 3.850619 3.808926 2.735909 3.877730 3.826519 42 H 5.347980 6.092031 5.429414 6.175791 6.119883 43 H 4.909749 5.041609 4.687472 5.084966 5.407194 44 H 2.750823 1.091679 2.187204 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183187 46 H 5.977165 4.191801 2.764450 2.162653 1.091702 47 H 6.787798 4.714124 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764881 10.338649 6.787228 27 C 4.890996 7.260244 6.598827 10.626964 7.436416 28 C 6.141499 8.544424 7.948744 11.976803 8.818224 29 C 6.575618 8.973487 8.566963 12.993197 9.585393 30 C 5.852705 8.172982 7.947436 12.766194 9.097028 31 C 4.503403 6.807088 6.584409 11.502310 7.754230 32 H 6.765167 7.987406 7.079932 8.921725 7.171899 33 H 5.695446 7.607660 7.195567 11.282179 8.062643 34 H 2.528596 4.285032 3.268252 7.144372 3.860614 35 H 2.120205 4.255057 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738428 2.724066 4.589789 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354898 9.899630 7.007735 42 H 7.641418 10.040514 9.645605 14.019813 10.659512 43 H 6.483963 8.708276 8.626724 13.635178 9.850060 44 H 3.354168 5.081536 4.947946 9.821584 6.066605 45 H 2.562937 3.917216 3.497396 8.054352 4.422370 46 H 2.755917 4.794818 4.180326 8.563312 5.076342 47 H 2.696834 4.495064 4.398514 9.429370 5.584019 48 H 3.437352 5.711756 5.402549 10.237548 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064663 7.974345 6.757398 27 C 8.753690 9.675558 9.449543 8.246405 7.150937 28 C 10.135475 11.061962 10.819596 9.598907 8.523077 29 C 10.860854 11.886312 11.773404 10.611635 9.455961 30 C 10.304104 11.426248 11.474093 10.408333 9.168031 31 C 8.939532 10.082259 10.184393 9.166568 7.897616 32 H 7.961468 8.409814 8.122340 7.342226 6.833008 33 H 9.074348 10.042598 10.102572 9.204863 8.143739 34 H 5.179019 6.061208 5.892630 4.777449 3.602349 35 H 6.795758 8.068048 8.396393 7.547400 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346642 9.153976 8.794083 7.535906 6.541446 42 H 11.940593 12.956669 12.818194 11.637404 10.501595 43 H 11.006189 12.180325 12.314502 11.298482 10.026344 44 H 7.009806 8.170418 8.493589 7.737332 6.503333 45 H 5.354452 6.448465 6.740274 6.029066 4.845183 46 H 6.433720 7.419213 7.289196 6.132020 4.900383 47 H 6.785129 7.937612 8.078443 7.110138 5.798181 48 H 7.830431 8.931638 8.923150 7.811614 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489720 6.288515 7.070877 7.125299 33 H 3.023681 3.474726 3.842832 3.850826 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061893 36 H 7.288560 8.333956 9.611410 10.006651 9.159542 37 H 8.325743 9.173674 10.536563 11.145119 10.464834 38 H 10.067708 10.692653 12.078850 12.871385 12.364741 39 H 8.216005 8.306833 9.612535 10.720264 10.656629 40 H 5.950252 6.228674 7.581885 8.567265 8.372366 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894572 4.944687 4.015153 45 H 3.456324 4.470864 5.686729 6.108037 5.410790 46 H 3.350503 3.703018 4.814127 5.530158 5.300866 47 H 4.011209 4.738132 5.668117 6.001977 5.446019 48 H 2.670071 3.182463 3.949123 4.294572 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862875 4.853642 0.000000 35 H 2.791646 7.124064 4.752218 3.541858 0.000000 36 H 7.798272 8.806784 8.537938 5.323978 5.198300 37 H 9.082758 8.425498 9.243004 5.706008 6.799970 38 H 11.007770 9.174139 10.884081 7.083642 8.937508 39 H 9.486295 7.381357 9.486300 5.055297 8.092460 40 H 7.157363 6.448711 7.553585 2.814689 5.629188 41 H 3.371398 5.128030 4.042773 3.179068 4.515195 42 H 3.388392 7.834744 4.611961 6.934997 6.025916 43 H 2.133653 7.924418 3.976082 6.558098 4.528855 44 H 2.785122 5.162858 2.717445 3.615221 2.595565 45 H 4.093636 4.587898 3.808333 2.507210 3.089912 46 H 4.294057 7.284419 6.152558 2.665246 3.062199 47 H 4.448209 8.523813 6.767993 3.942093 2.518463 48 H 3.120804 7.771663 5.644176 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879634 10.194098 7.491480 5.571806 42 H 11.069002 12.228261 13.945840 11.707575 9.593793 43 H 9.642455 11.080589 13.085185 11.601530 9.275515 44 H 5.970057 7.005053 8.972214 8.267490 6.075617 45 H 4.825237 5.458154 7.269066 6.604344 4.537448 46 H 5.807185 6.869182 8.447688 6.360240 4.012933 47 H 5.387686 6.975027 8.873102 7.526464 5.129219 48 H 6.709981 8.108906 9.924246 8.078611 5.685046 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941254 4.488308 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532096 6.495026 6.137270 4.755937 4.368285 47 H 4.903767 6.924685 6.030561 4.929584 4.843700 48 H 3.521080 5.198989 4.637154 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244567618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000016 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3086. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 -0.000004294 -0.000002135 2 9 -0.000001208 -0.000001891 -0.000000562 3 9 0.000001960 0.000004365 0.000001548 4 8 0.000000736 0.000001339 0.000000384 5 7 -0.000002899 0.000001084 0.000001336 6 7 -0.000003025 0.000001982 0.000001948 7 7 -0.000004189 0.000003225 0.000002844 8 7 0.000000747 -0.000001439 -0.000000886 9 7 0.000001274 0.000001567 0.000000429 10 6 -0.000003750 0.000003325 0.000002720 11 6 -0.000003512 0.000001928 0.000001975 12 6 -0.000002055 -0.000000386 0.000000415 13 6 -0.000000019 -0.000000064 -0.000000004 14 6 0.000000858 -0.000001590 -0.000001040 15 6 0.000002891 -0.000001206 -0.000001495 16 6 0.000000652 -0.000002186 -0.000001309 17 6 0.000000108 -0.000003879 -0.000001922 18 6 0.000000477 -0.000002296 -0.000001187 19 6 0.000001306 0.000000894 0.000000314 20 6 0.000000612 -0.000001431 -0.000000896 21 6 -0.000000155 -0.000002155 -0.000001144 22 6 -0.000000143 -0.000001343 -0.000000629 23 6 0.000000862 0.000000188 -0.000000249 24 6 0.000001707 0.000000934 -0.000000258 25 6 0.000001391 0.000000205 -0.000000381 26 6 0.000000218 0.000000620 0.000000248 27 6 0.000001013 0.000002279 0.000000791 28 6 0.000001186 0.000002822 0.000000992 29 6 0.000000559 0.000001812 0.000000743 30 6 -0.000000268 0.000000230 0.000000167 31 6 -0.000000393 -0.000000334 -0.000000036 32 1 -0.000004116 0.000004253 0.000003336 33 1 -0.000003537 0.000001320 0.000001777 34 1 0.000000685 0.000000843 0.000000243 35 1 0.000000345 -0.000002520 -0.000001318 36 1 -0.000000243 -0.000004887 -0.000002319 37 1 -0.000000845 -0.000003431 -0.000001414 38 1 -0.000000529 -0.000002044 -0.000000786 39 1 0.000002409 0.000002147 0.000000358 40 1 0.000002085 0.000000754 -0.000000230 41 1 0.000001520 0.000003055 0.000001031 42 1 0.000000700 0.000002328 0.000000920 43 1 -0.000000765 -0.000000602 -0.000000063 44 1 -0.000002636 -0.000001299 0.000000189 45 1 -0.000002205 -0.000000872 0.000000242 46 1 0.000003495 -0.000000230 -0.000001152 47 1 0.000003552 -0.000002314 -0.000002204 48 1 0.000003137 -0.000000806 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000083 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -4.18D-11 DEPred=-2.54D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.21729393D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 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-0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.292947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964102 7.929972 6.648890 2 9 0 -2.037576 10.789919 2.893213 3 9 0 2.327150 9.578286 -0.075639 4 8 0 1.106927 8.410608 4.411577 5 7 0 1.141243 11.148686 5.065996 6 7 0 2.166190 10.869328 5.895501 7 7 0 2.746599 12.498005 4.439410 8 7 0 -0.478318 7.356327 6.487913 9 7 0 3.707258 4.246993 12.059628 10 6 0 3.101848 11.703126 5.483603 11 6 0 1.507987 12.114935 4.202013 12 6 0 -0.087023 10.386188 5.128827 13 6 0 -0.047946 9.169279 4.169090 14 6 0 -1.327982 8.296886 4.356259 15 6 0 -1.292850 7.067505 3.438575 16 6 0 -1.457405 7.851002 5.789336 17 6 0 -2.195839 7.247697 8.025659 18 6 0 -0.874412 7.014079 7.765974 19 6 0 2.936621 4.718657 11.336184 20 6 0 0.109130 6.433435 8.698340 21 6 0 -0.140594 6.390757 10.075615 22 6 0 0.781083 5.827121 10.943560 23 6 0 1.976449 5.303295 10.438309 24 6 0 2.241942 5.350166 9.065997 25 6 0 1.311236 5.912854 8.205214 26 6 0 0.046137 9.669475 2.732556 27 6 0 1.161520 9.374762 1.949903 28 6 0 1.245204 9.874596 0.659132 29 6 0 0.256641 10.669350 0.100953 30 6 0 -0.860707 10.970349 0.873265 31 6 0 -0.943757 10.468646 2.161015 32 1 0 4.072701 11.744287 5.955815 33 1 0 0.845858 12.498937 3.437794 34 1 0 1.017196 8.018950 5.297471 35 1 0 -2.197831 8.911676 4.109452 36 1 0 -2.752745 7.038280 8.926586 37 1 0 -1.053497 6.817954 10.477062 38 1 0 0.588025 5.797040 12.009905 39 1 0 3.171639 4.944575 8.683163 40 1 0 1.506337 5.947772 7.139660 41 1 0 1.959995 8.766602 2.354916 42 1 0 0.366805 11.039875 -0.911008 43 1 0 -1.666945 11.587362 0.494298 44 1 0 -0.928754 11.038036 4.887272 45 1 0 -0.183405 10.043596 6.160898 46 1 0 -0.398636 6.477191 3.647675 47 1 0 -2.175055 6.444788 3.602906 48 1 0 -1.273701 7.373799 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810702 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670103 4.225453 4.794530 0.000000 5 N 5.451562 3.867116 5.505356 2.815406 0.000000 6 N 5.960479 5.166400 6.111237 3.060943 1.347827 7 N 7.639427 5.310048 5.393177 4.404101 2.188708 8 N 2.556189 5.209866 7.475826 2.817035 4.361973 9 N 9.345987 12.642633 13.326369 9.087910 10.155230 10 C 7.238118 5.827328 6.001690 3.996201 2.079849 11 C 6.595506 4.004951 5.040231 3.731863 1.347073 12 C 4.076908 2.994265 5.793738 2.417205 1.447061 13 C 4.023587 2.865827 4.881199 1.402895 2.477229 14 C 2.840365 2.976448 5.885889 2.438191 3.838432 15 C 3.720625 3.835154 5.635435 2.917121 5.022883 16 C 1.736435 4.166697 7.190570 2.964318 4.260389 17 C 1.717912 6.238140 9.566614 5.032119 5.925659 18 C 2.540382 6.273254 8.849636 4.138597 5.333640 19 C 8.191569 11.527645 12.418420 8.057820 9.158816 20 C 3.985552 7.568804 9.580836 4.825055 6.040925 21 C 4.699343 8.633543 10.922365 6.141453 7.026896 22 C 6.073927 9.868247 11.742416 7.031884 7.936909 23 C 6.757824 10.155979 11.355248 6.836152 7.982976 24 C 6.292909 9.274074 10.072426 5.684909 7.129823 25 C 4.976889 7.950953 9.112629 4.546669 6.107169 26 C 5.236896 2.371300 3.619019 2.351410 2.971913 27 C 6.417839 3.623081 2.345834 2.644316 3.585701 28 C 7.574762 4.074994 1.341006 4.030288 4.588525 29 C 7.794412 3.615894 2.347043 4.940281 5.065959 30 C 6.857551 2.344731 3.605647 4.789938 4.649581 31 C 5.537841 1.354906 4.061304 3.675031 3.639861 32 H 8.034050 6.901147 6.642060 4.721642 3.120892 33 H 6.760353 3.395806 4.802982 4.210801 2.135761 34 H 4.205352 4.773924 5.746114 0.972757 3.140734 35 H 2.828367 2.243371 6.199582 3.356155 4.131417 36 H 2.455135 7.140578 10.644108 6.096365 6.852936 37 H 4.420622 8.617406 11.419620 6.632805 7.269921 38 H 6.775507 10.720853 12.782127 8.051993 8.784306 39 H 7.120266 9.737941 9.944901 5.875617 7.463069 40 H 4.914753 7.351055 8.118799 3.696962 5.610960 41 H 6.586721 4.512665 2.588674 2.254841 3.700626 42 H 8.827145 4.507285 2.583996 5.982535 6.027949 43 H 7.275859 2.555011 4.507107 5.755972 5.383195 44 H 4.111691 2.295064 6.112468 3.357627 2.080642 45 H 3.526730 3.830497 6.738976 2.718774 2.043214 46 H 4.207075 4.674929 5.559656 2.566782 5.119153 47 H 3.479423 4.404853 6.604570 3.910218 5.938444 48 H 4.615514 3.536435 4.889417 3.290624 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436840 6.405725 0.000000 9 N 9.177509 11.272524 7.630925 0.000000 10 C 1.319218 1.359549 5.720218 9.960148 0.000000 11 C 2.202878 1.318052 5.640487 11.335053 2.086254 12 C 2.428617 3.600622 3.343694 10.006113 3.468298 13 C 3.282234 4.354649 2.974719 10.029509 4.250827 14 C 4.603908 5.853078 2.480026 10.054709 5.700594 15 C 5.696956 6.841721 3.169439 10.357554 6.707049 16 C 4.717203 6.410194 1.300509 8.887024 5.976548 17 C 6.056491 8.053236 2.307887 7.753946 7.374170 18 C 5.254225 7.365541 1.381110 6.861773 6.557974 19 C 8.247748 10.398069 6.490365 1.157463 9.113880 20 C 5.636005 7.865986 2.466336 5.387515 6.860069 21 C 6.546159 8.797793 3.730682 4.830942 7.734421 22 C 7.268100 9.521970 4.876203 3.507836 8.350121 23 C 7.187060 9.399137 5.083941 2.596180 8.171504 24 C 6.365448 8.529454 4.251001 3.510836 7.343915 25 C 5.534650 7.720476 2.869711 4.834514 6.643847 26 C 3.992305 4.266899 4.441668 11.393041 4.587088 27 C 4.337146 4.297064 5.230361 11.618147 4.655447 28 C 5.408999 4.840140 6.579277 12.950017 5.483263 29 C 6.104356 5.325981 7.232534 14.005832 6.175502 30 C 5.864740 5.297526 6.688172 13.827673 6.123237 31 C 4.876341 4.788330 5.350253 12.582665 5.378704 32 H 2.098565 2.150842 6.344218 9.674684 1.080385 33 H 3.230980 2.148501 6.123978 12.272662 3.147721 34 H 3.130892 4.877400 2.023063 8.197004 4.237166 35 H 5.105591 6.117027 3.321583 10.946901 6.145493 36 H 6.932556 8.954671 3.349821 7.703174 8.239611 37 H 6.911637 9.119044 4.066201 5.637300 8.128126 38 H 8.099670 10.338026 5.836168 3.483495 9.153895 39 H 6.624552 8.674353 4.894676 3.489130 7.477972 40 H 5.119087 7.192715 2.519456 5.651795 6.197764 41 H 4.123071 4.345943 5.001591 10.847176 4.440235 42 H 7.042403 6.034611 8.308236 15.017965 6.986516 43 H 6.661944 5.989370 7.432222 14.714617 6.902751 44 H 3.259397 3.979989 4.039792 10.911167 4.128403 45 H 2.504569 4.191965 2.723110 9.139633 3.742413 46 H 5.560749 6.838827 2.974253 9.622531 6.552437 47 H 6.609006 7.846263 3.468874 10.533189 7.683284 48 H 6.028142 6.827842 4.174200 11.317426 6.888938 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331501 1.550319 0.000000 14 C 4.758572 2.549907 1.560318 0.000000 15 C 5.822720 3.914669 2.549685 1.534521 0.000000 16 C 5.430862 2.956584 2.519846 1.506410 2.483349 17 C 7.213085 4.763284 4.814462 3.913882 4.678589 18 C 6.663060 4.352660 4.273816 3.671169 4.347911 19 C 10.375081 8.932783 8.948905 8.928041 9.261627 20 C 7.379241 5.329556 5.293734 4.938766 5.480212 21 C 8.365598 6.359014 6.528078 6.144449 6.770228 22 C 9.247348 7.439747 7.599392 7.344415 7.884450 23 C 9.247123 7.634417 7.638528 7.541365 7.924458 24 C 8.364157 6.803448 6.618829 6.603722 6.863810 25 C 7.384452 5.606247 5.361154 5.240566 5.552957 26 C 3.205711 2.504700 1.524034 2.531524 3.010249 27 C 3.563787 3.561937 2.535710 3.626291 3.682868 28 C 4.200021 4.691985 3.806510 4.772756 4.695400 29 C 4.524850 5.047554 4.346577 5.123206 5.149168 30 C 4.242800 4.364589 3.842772 4.415540 4.690389 31 C 3.589844 3.090097 2.554055 3.111795 3.649903 32 H 3.129051 4.453273 5.177141 6.603827 7.549697 33 H 1.081621 2.862441 3.524245 4.819377 5.837339 34 H 4.268254 2.617547 1.931586 2.542240 3.114009 35 H 4.899236 2.769264 2.166084 1.093398 2.161026 36 H 8.139278 5.721673 5.872892 4.949943 5.678945 37 H 8.602061 6.501538 6.806642 6.302921 7.046976 38 H 10.085897 8.298507 8.558904 8.276389 8.866762 39 H 8.617570 7.270718 6.970703 7.085667 7.207232 40 H 6.831081 5.126576 4.649536 4.615086 4.773602 41 H 3.850637 3.808926 2.735910 3.877731 3.826519 42 H 5.347993 6.092033 5.429415 6.175790 6.119890 43 H 4.909753 5.041610 4.687471 5.084966 5.407202 44 H 2.750817 1.091680 2.187203 2.820507 4.242217 45 H 3.314887 1.091710 2.179467 2.760032 4.183184 46 H 5.977178 4.191799 2.764452 2.162653 1.091702 47 H 6.787804 4.714122 3.502571 2.171483 1.092275 48 H 5.787807 4.240590 2.809015 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230058 0.000000 21 C 4.715771 3.026664 2.502291 3.722124 1.400382 22 C 5.972684 4.403890 3.774465 2.455441 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538578 4.937289 3.764349 2.456650 2.420234 25 C 4.154305 3.756809 2.486500 3.724373 1.399728 26 C 3.861526 6.237660 5.764880 10.338661 6.787231 27 C 4.890997 7.260239 6.598828 10.626973 7.436419 28 C 6.141499 8.544419 7.948744 11.976812 8.818227 29 C 6.575617 8.973480 8.566962 12.993208 9.585395 30 C 5.852702 8.172971 7.947433 12.766206 9.097031 31 C 4.503400 6.807075 6.584407 11.502322 7.754232 32 H 6.765165 7.987375 7.079934 8.921800 7.171924 33 H 5.695443 7.607625 7.195564 11.282226 8.062657 34 H 2.528593 4.285024 3.268250 7.144381 3.860616 35 H 2.120206 4.255057 4.326947 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738430 2.724066 4.589791 2.159492 38 H 6.862800 5.072329 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636228 2.672974 3.405275 40 H 3.772191 4.022550 2.682769 4.600788 2.148847 41 H 4.930738 7.192729 6.354900 9.899638 7.007739 42 H 7.641417 10.040507 9.645604 14.019823 10.659515 43 H 6.483959 8.708262 8.626721 13.635191 9.850062 44 H 3.354158 5.081500 4.947939 9.821615 6.066613 45 H 2.562929 3.917177 3.497390 8.054385 4.422381 46 H 2.755913 4.794827 4.180311 8.563267 5.076313 47 H 2.696838 4.495091 4.398512 9.429334 5.584002 48 H 3.437352 5.711769 5.402542 10.237513 6.526007 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043965 9.095297 9.064671 7.974363 6.757415 27 C 8.753684 9.675555 9.449550 8.246422 7.150953 28 C 10.135468 11.061958 10.819603 9.598923 8.523092 29 C 10.860849 11.886310 11.773412 10.611652 9.455975 30 C 10.304099 11.426247 11.474102 10.408349 9.168045 31 C 8.939527 10.082258 10.184402 9.166585 7.897631 32 H 7.961463 8.409828 8.122402 7.342322 6.833088 33 H 9.074339 10.042602 10.102610 9.204925 8.143793 34 H 5.179011 6.061204 5.892637 4.777468 3.602370 35 H 6.795760 8.068051 8.396396 7.547402 6.171041 36 H 2.926241 4.245354 5.259350 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346634 9.153972 8.794090 7.535923 6.541464 42 H 11.940587 12.956667 12.818202 11.637420 10.501609 43 H 11.006184 12.180325 12.314512 11.298497 10.026357 44 H 7.009800 8.170422 8.493613 7.737371 6.503366 45 H 5.354444 6.448470 6.740302 6.029112 4.845225 46 H 6.433698 7.419182 7.289154 6.131969 4.900336 47 H 6.785125 7.937599 8.078412 7.110093 5.798139 48 H 7.830418 8.931619 8.923119 7.811575 6.529188 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559448 5.489713 6.288508 7.070871 7.125294 33 H 3.023702 3.474756 3.842864 3.850853 3.438859 34 H 3.200933 3.614590 5.000959 5.882760 5.640112 35 H 2.739616 4.020366 4.968542 5.018159 4.061888 36 H 7.288548 8.333950 9.611404 10.006642 9.159528 37 H 8.325728 9.173658 10.536547 11.145105 10.464820 38 H 10.067701 10.692644 12.078841 12.871378 12.364736 39 H 8.216031 8.306860 9.612561 10.720289 10.656654 40 H 5.950279 6.228702 7.581911 8.567288 8.372388 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732430 3.970373 4.894573 4.944688 4.015154 45 H 3.456325 4.470865 5.686731 6.108039 5.410792 46 H 3.350514 3.703031 4.814142 5.530174 5.300880 47 H 4.011210 4.738132 5.668118 6.001978 5.446021 48 H 2.670072 3.182458 3.949122 4.294577 3.925164 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992485 4.162024 0.000000 34 H 4.436631 4.862886 4.853662 0.000000 35 H 2.791642 7.124066 4.752221 3.541856 0.000000 36 H 7.798256 8.806742 8.537890 5.323969 5.198300 37 H 9.082744 8.425458 9.242966 5.705990 6.799973 38 H 11.007765 9.174134 10.884071 7.083632 8.937512 39 H 9.486319 7.381492 9.486388 5.055326 8.092462 40 H 7.157385 6.448821 7.553662 2.814729 5.629187 41 H 3.371398 5.128022 4.042802 3.179070 4.515192 42 H 3.388392 7.834738 4.611987 6.934998 6.025911 43 H 2.133653 7.924414 3.976093 6.558098 4.528849 44 H 2.785122 5.162860 2.717438 3.615226 2.595567 45 H 4.093637 4.587902 3.808330 2.507217 3.089917 46 H 4.294070 7.284413 6.152581 2.665226 3.062199 47 H 4.448211 8.523809 6.768005 3.942081 2.518461 48 H 3.120814 7.771652 5.644197 3.757190 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288178 4.957762 4.297554 0.000000 40 H 4.745745 4.295139 4.958357 2.482345 0.000000 41 H 8.269454 8.879618 10.194087 7.491507 5.571838 42 H 11.068993 12.228246 13.945833 11.707599 9.593815 43 H 9.642438 11.080576 13.085180 11.601553 9.275534 44 H 5.970012 7.005027 8.972210 8.267543 6.075664 45 H 4.825191 5.458123 7.269060 6.604404 4.537508 46 H 5.807198 6.869169 8.447662 6.360182 4.012875 47 H 5.387720 6.975039 8.873096 7.526406 5.129162 48 H 6.710000 8.108903 9.924230 8.078563 5.685002 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941256 4.488308 0.000000 45 H 4.550865 7.162901 6.057596 1.779488 0.000000 46 H 3.532106 6.495043 6.137284 4.755937 4.368279 47 H 4.903767 6.924687 6.030563 4.929583 4.843698 48 H 3.521070 5.198994 4.637167 4.447565 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723250 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241284699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000027 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2417 2190. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2587 2497. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 -0.000004195 -0.000002054 2 9 -0.000001208 -0.000001932 -0.000000602 3 9 0.000001940 0.000004337 0.000001582 4 8 0.000000764 0.000001568 0.000000203 5 7 -0.000002678 0.000000910 0.000001557 6 7 -0.000003470 0.000002323 0.000002028 7 7 -0.000004310 0.000003977 0.000003136 8 7 0.000000899 -0.000001186 -0.000000755 9 7 0.000001355 0.000001573 0.000000620 10 6 -0.000003710 0.000002639 0.000002341 11 6 -0.000003104 0.000001571 0.000001483 12 6 -0.000002225 -0.000000010 0.000000664 13 6 0.000000354 -0.000000290 -0.000000105 14 6 0.000000409 -0.000001587 -0.000001173 15 6 0.000002926 -0.000001292 -0.000001633 16 6 0.000000858 -0.000002321 -0.000001375 17 6 0.000000099 -0.000004092 -0.000002133 18 6 0.000000442 -0.000002199 -0.000001170 19 6 0.000000873 0.000001146 -0.000000300 20 6 0.000000594 -0.000001436 -0.000000970 21 6 -0.000000175 -0.000002204 -0.000000869 22 6 0.000000061 -0.000001510 -0.000000584 23 6 0.000000955 0.000000146 -0.000000182 24 6 0.000001900 0.000000852 0.000000100 25 6 0.000001500 0.000000189 -0.000000382 26 6 0.000000255 0.000000674 0.000000436 27 6 0.000000824 0.000002367 0.000000862 28 6 0.000001433 0.000002779 0.000000875 29 6 0.000000328 0.000001784 0.000000919 30 6 -0.000000311 0.000000280 0.000000114 31 6 -0.000000262 -0.000000286 0.000000011 32 1 -0.000004140 0.000004272 0.000003327 33 1 -0.000003616 0.000001226 0.000001776 34 1 0.000000708 0.000000802 0.000000340 35 1 0.000000358 -0.000002544 -0.000001241 36 1 -0.000000262 -0.000004924 -0.000002363 37 1 -0.000000861 -0.000003503 -0.000001436 38 1 -0.000000576 -0.000002059 -0.000000890 39 1 0.000002340 0.000002257 0.000000348 40 1 0.000002112 0.000000787 -0.000000221 41 1 0.000001560 0.000002960 0.000001046 42 1 0.000000721 0.000002354 0.000000870 43 1 -0.000000708 -0.000000582 -0.000000069 44 1 -0.000002556 -0.000001355 0.000000309 45 1 -0.000002220 -0.000000956 0.000000141 46 1 0.000003477 -0.000000260 -0.000001133 47 1 0.000003565 -0.000002285 -0.000002185 48 1 0.000003078 -0.000000766 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000104 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 2.68D-11 DEPred=-3.29D-11 R=-8.15D-01 Trust test=-8.15D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.78662329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584595D-03 Quartic linear search produced a step of -0.73994. Iteration 1 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90733 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92959 A19 1.91893 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 -0.00000 0.00000 1.92846 A29 1.88724 0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 -0.00000 0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13176 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 -0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 -0.00000 0.00000 2.20446 A48 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 -0.00000 0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 -0.00000 0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A57 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 -0.00000 0.00000 2.09064 A62 2.10371 0.00000 -0.00000 0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 -0.00000 0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 -0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 -0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 -0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 -0.00000 0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 -0.00000 -0.00000 0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 -0.00000 0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D2 3.12138 -0.00000 -0.00001 0.00000 -0.00001 3.12138 D3 0.00747 0.00000 0.00000 -0.00000 0.00000 0.00747 D4 -3.10957 0.00000 -0.00000 0.00000 -0.00000 -3.10957 D5 1.16887 0.00000 -0.00001 -0.00000 -0.00001 1.16886 D6 -0.95555 -0.00000 -0.00001 -0.00000 -0.00001 -0.95556 D7 -3.05164 -0.00000 -0.00001 -0.00000 -0.00001 -3.05165 D8 0.00807 -0.00000 -0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.140279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929923 6.648876 2 9 0 -2.037572 10.789932 2.893221 3 9 0 2.327143 9.578279 -0.075640 4 8 0 1.106919 8.410596 4.411572 5 7 0 1.141259 11.148670 5.065996 6 7 0 2.166201 10.869310 5.895505 7 7 0 2.746626 12.497976 4.439408 8 7 0 -0.478321 7.356338 6.487915 9 7 0 3.707275 4.247044 12.059640 10 6 0 3.101867 11.703098 5.483605 11 6 0 1.508012 12.114912 4.202008 12 6 0 -0.087013 10.386184 5.128830 13 6 0 -0.047950 9.169276 4.169091 14 6 0 -1.327993 8.296894 4.356261 15 6 0 -1.292882 7.067521 3.438565 16 6 0 -1.457412 7.850997 5.789334 17 6 0 -2.195853 7.247651 8.025645 18 6 0 -0.874418 7.014067 7.765970 19 6 0 2.936634 4.718698 11.336192 20 6 0 0.109129 6.433437 8.698339 21 6 0 -0.140607 6.390739 10.075611 22 6 0 0.781074 5.827115 10.943559 23 6 0 1.976458 5.303322 10.438314 24 6 0 2.241963 5.350214 9.066005 25 6 0 1.311252 5.912889 8.205219 26 6 0 0.046134 9.669474 2.732558 27 6 0 1.161514 9.374757 1.949904 28 6 0 1.245201 9.874594 0.659134 29 6 0 0.256642 10.669356 0.100958 30 6 0 -0.860703 10.970360 0.873272 31 6 0 -0.943755 10.468655 2.161021 32 1 0 4.072718 11.744256 5.955820 33 1 0 0.845887 12.498914 3.437785 34 1 0 1.017191 8.018945 5.297470 35 1 0 -2.197838 8.911695 4.109466 36 1 0 -2.752763 7.038211 8.926564 37 1 0 -1.053524 6.817910 10.477054 38 1 0 0.588007 5.797018 12.009902 39 1 0 3.171673 4.944647 8.683175 40 1 0 1.506363 5.947822 7.139667 41 1 0 1.959985 8.766590 2.354914 42 1 0 0.366808 11.039883 -0.911002 43 1 0 -1.666938 11.587381 0.494307 44 1 0 -0.928740 11.038038 4.887281 45 1 0 -0.183394 10.043589 6.160900 46 1 0 -0.398667 6.477200 3.647646 47 1 0 -2.175086 6.444807 3.602903 48 1 0 -1.273747 7.373825 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810726 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670111 4.225452 4.794528 0.000000 5 N 5.451604 3.867119 5.505349 2.815404 0.000000 6 N 5.960517 5.166403 6.111239 3.060950 1.347826 7 N 7.639468 5.310052 5.393168 4.404100 2.188708 8 N 2.556190 5.209862 7.475821 2.817028 4.361958 9 N 9.345987 12.642621 13.326359 9.087902 10.155193 10 C 7.238157 5.827332 6.001688 3.996204 2.079849 11 C 6.595549 4.004954 5.040214 3.731856 1.347073 12 C 4.076947 2.994268 5.793735 2.417205 1.447061 13 C 4.023602 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976445 5.885891 2.438193 3.838432 15 C 3.720601 3.835141 5.635434 2.917128 5.022883 16 C 1.736436 4.166701 7.190569 2.964317 4.260394 17 C 1.717912 6.238155 9.566615 5.032123 5.925689 18 C 2.540383 6.273258 8.849634 4.138596 5.333644 19 C 8.191569 11.527635 12.418410 8.057812 9.158781 20 C 3.985552 7.568802 9.580831 4.825051 6.040914 21 C 4.699343 8.633545 10.922367 6.141456 7.026901 22 C 6.073927 9.868245 11.742415 7.031885 7.936903 23 C 6.757824 10.155971 11.355239 6.836144 7.982948 24 C 6.292910 9.274061 10.072411 5.684893 7.129777 25 C 4.976890 7.950943 9.112614 4.546652 6.107129 26 C 5.236909 2.371300 3.619019 2.351410 2.971910 27 C 6.417846 3.623081 2.345834 2.644314 3.585695 28 C 7.574770 4.074994 1.341005 4.030286 4.588519 29 C 7.794423 3.615893 2.347043 4.940279 5.065954 30 C 6.857567 2.344731 3.605647 4.789937 4.649578 31 C 5.537859 1.354906 4.061304 3.675030 3.639860 32 H 8.034087 6.901151 6.642062 4.721647 3.120891 33 H 6.760395 3.395807 4.802955 4.210789 2.135760 34 H 4.205361 4.773924 5.746112 0.972757 3.140725 35 H 2.828369 2.243370 6.199589 3.356156 4.131413 36 H 2.455135 7.140598 10.644110 6.096371 6.852975 37 H 4.420622 8.617415 11.419628 6.632815 7.269946 38 H 6.775506 10.720855 12.782130 8.051998 8.784310 39 H 7.120267 9.737923 9.944879 5.875594 7.463007 40 H 4.914755 7.351041 8.118778 3.696933 5.610904 41 H 6.586724 4.512665 2.588674 2.254839 3.700620 42 H 8.827156 4.507285 2.583996 5.982533 6.027944 43 H 7.275878 2.555011 4.507107 5.755971 5.383193 44 H 4.111736 2.295069 6.112467 3.357627 2.080643 45 H 3.526775 3.830500 6.738972 2.718773 2.043214 46 H 4.207058 4.674914 5.559639 2.566786 5.119152 47 H 3.479381 4.404846 6.604574 3.910221 5.938444 48 H 4.615489 3.536413 4.889428 3.290641 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436825 6.405709 0.000000 9 N 9.177465 11.272474 7.630926 0.000000 10 C 1.319218 1.359549 5.720202 9.960096 0.000000 11 C 2.202878 1.318052 5.640471 11.335011 2.086254 12 C 2.428617 3.600622 3.343681 10.006087 3.468298 13 C 3.282238 4.354650 2.974711 10.029498 4.250829 14 C 4.603911 5.853079 2.480028 10.054713 5.700596 15 C 5.696965 6.841722 3.169458 10.357586 6.707055 16 C 4.717209 6.410199 1.300509 8.887024 5.976553 17 C 6.056519 8.053267 2.307887 7.753946 7.374200 18 C 5.254227 7.365543 1.381110 6.861773 6.557976 19 C 8.247707 10.398024 6.490366 1.157463 9.113832 20 C 5.635991 7.865973 2.466337 5.387514 6.860053 21 C 6.546163 8.797798 3.730683 4.830941 7.734425 22 C 7.268092 9.521962 4.876204 3.507835 8.350112 23 C 7.187026 9.399100 5.083942 2.596179 8.171464 24 C 6.365393 8.529396 4.251003 3.510836 7.343853 25 C 5.534603 7.720428 2.869712 4.834514 6.643795 26 C 3.992308 4.266898 4.441662 11.393031 4.587089 27 C 4.337149 4.297058 5.230356 11.618137 4.655447 28 C 5.409001 4.840133 6.579273 12.950006 5.483261 29 C 6.104357 5.325976 7.232530 14.005821 6.175501 30 C 5.864741 5.297524 6.688168 13.827662 6.123237 31 C 4.876343 4.788330 5.350248 12.582653 5.378705 32 H 2.098565 2.150842 6.344202 9.674624 1.080385 33 H 3.230979 2.148501 6.123962 12.272623 3.147721 34 H 3.130887 4.877390 2.023058 8.196995 4.237158 35 H 5.105588 6.117025 3.321580 10.946899 6.145491 36 H 6.932593 8.954713 3.349821 7.703172 8.239650 37 H 6.911661 9.119071 4.066201 5.637298 8.128153 38 H 8.099672 10.338029 5.836169 3.483493 9.153897 39 H 6.624478 8.674272 4.894678 3.489131 7.477886 40 H 5.119021 7.192647 2.519458 5.651795 6.197692 41 H 4.123075 4.345937 5.001585 10.847167 4.440235 42 H 7.042404 6.034605 8.308232 15.017954 6.986515 43 H 6.661946 5.989370 7.432218 14.714606 6.902752 44 H 3.259394 3.979990 4.039780 10.911140 4.128402 45 H 2.504565 4.191964 2.723094 9.139604 3.742411 46 H 5.560760 6.838823 2.974283 9.622578 6.552442 47 H 6.609012 7.846264 3.468890 10.533220 7.683288 48 H 6.028157 6.827847 4.174218 11.317463 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822715 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956591 2.519847 1.506411 2.483349 17 C 7.213116 4.763311 4.814471 3.913882 4.678579 18 C 6.663063 4.352664 4.273817 3.671170 4.347919 19 C 10.375043 8.932759 8.948895 8.928044 9.261657 20 C 7.379229 5.329548 5.293730 4.938769 5.480230 21 C 8.365603 6.359017 6.528080 6.144451 6.770240 22 C 9.247342 7.439742 7.599391 7.344418 7.884468 23 C 9.247092 7.634397 7.638519 7.541369 7.924485 24 C 8.364107 6.803416 6.618814 6.603726 6.863844 25 C 7.384409 5.606218 5.361139 5.240570 5.552988 26 C 3.205703 2.504699 1.524033 2.531524 3.010244 27 C 3.563774 3.561935 2.535709 3.626292 3.682867 28 C 4.200006 4.691983 3.806509 4.772757 4.695398 29 C 4.524839 5.047552 4.346576 5.123207 5.149161 30 C 4.242793 4.364588 3.842772 4.415540 4.690380 31 C 3.589840 3.090097 2.554055 3.111794 3.649893 32 H 3.129051 4.453273 5.177144 6.603830 7.549707 33 H 1.081621 2.862440 3.524237 4.819370 5.837325 34 H 4.268241 2.617542 1.931586 2.542247 3.114028 35 H 4.899233 2.769260 2.166084 1.093398 2.161026 36 H 8.139320 5.721707 5.872904 4.949942 5.678930 37 H 8.602087 6.501555 6.806651 6.302923 7.046980 38 H 10.085901 8.298509 8.558906 8.276392 8.866777 39 H 8.617501 7.270676 6.970682 7.085671 7.207272 40 H 6.831020 5.126536 4.649513 4.615091 4.773641 41 H 3.850622 3.808924 2.735909 3.877732 3.826523 42 H 5.347981 6.092031 5.429414 6.175791 6.119883 43 H 4.909749 5.041610 4.687472 5.084965 5.407190 44 H 2.750821 1.091680 2.187204 2.820507 4.242215 45 H 3.314889 1.091709 2.179466 2.760032 4.183188 46 H 5.977167 4.191800 2.764449 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171484 1.092275 48 H 5.787802 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764880 10.338650 6.787227 27 C 4.890997 7.260243 6.598826 10.626963 7.436414 28 C 6.141500 8.544423 7.948743 11.976802 8.818222 29 C 6.575618 8.973486 8.566962 12.993197 9.585392 30 C 5.852705 8.172981 7.947435 12.766195 9.097028 31 C 4.503402 6.807087 6.584408 11.502312 7.754229 32 H 6.765170 7.987403 7.079935 8.921746 7.171907 33 H 5.695446 7.607654 7.195566 11.282190 8.062646 34 H 2.528596 4.285030 3.268250 7.144372 3.860612 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738430 2.724066 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877627 4.636229 2.672975 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192729 6.354896 9.899628 7.007733 42 H 7.641418 10.040513 9.645604 14.019812 10.659511 43 H 6.483963 8.708275 8.626724 13.635180 9.850060 44 H 3.354166 5.081529 4.947943 9.821590 6.066605 45 H 2.562937 3.917210 3.497394 8.054358 4.422371 46 H 2.755919 4.794825 4.180330 8.563312 5.076345 47 H 2.696833 4.495067 4.398513 9.429363 5.584016 48 H 3.437352 5.711758 5.402551 10.237548 6.526026 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043967 9.095296 9.064663 7.974348 6.757401 27 C 8.753685 9.675554 9.449541 8.246406 7.150938 28 C 10.135470 11.061958 10.819595 9.598908 8.523078 29 C 10.860851 11.886309 11.773403 10.611637 9.455962 30 C 10.304102 11.426246 11.474094 10.408336 9.168034 31 C 8.939529 10.082257 10.184394 9.166572 7.897619 32 H 7.961466 8.409817 8.122357 7.342254 6.833032 33 H 9.074343 10.042597 10.102581 9.204879 8.143753 34 H 5.179014 6.061204 5.892629 4.777452 3.602353 35 H 6.795756 8.068047 8.396393 7.547401 6.171040 36 H 2.926241 4.245354 5.259349 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346636 9.153971 8.794081 7.535906 6.541447 42 H 11.940589 12.956666 12.818193 11.637406 10.501596 43 H 11.006187 12.180324 12.314503 11.298485 10.026346 44 H 7.009802 8.170416 8.493593 7.737341 6.503340 45 H 5.354448 6.448464 6.740279 6.029077 4.845193 46 H 6.433724 7.419215 7.289196 6.132018 4.900382 47 H 6.785129 7.937610 8.078437 7.110129 5.798172 48 H 7.830432 8.931639 8.923150 7.811613 6.529222 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489717 6.288511 7.070873 7.125297 33 H 3.023686 3.474732 3.842838 3.850831 3.438845 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020371 4.968549 5.018165 4.061894 36 H 7.288558 8.333955 9.611409 10.006651 9.159541 37 H 8.325736 9.173666 10.536556 11.145113 10.464829 38 H 10.067703 10.692647 12.078844 12.871380 12.364738 39 H 8.216010 8.306838 9.612539 10.720268 10.656634 40 H 5.950258 6.228680 7.581890 8.567270 8.372371 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944688 4.015156 45 H 3.456324 4.470862 5.686728 6.108037 5.410791 46 H 3.350500 3.703016 4.814124 5.530153 5.300859 47 H 4.011210 4.738135 5.668120 6.001978 5.446019 48 H 2.670072 3.182469 3.949128 4.294572 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862881 4.853647 0.000000 35 H 2.791646 7.124064 4.752216 3.541859 0.000000 36 H 7.798271 8.806780 8.537930 5.323975 5.198300 37 H 9.082752 8.425485 9.242991 5.706000 6.799968 38 H 11.007767 9.174135 10.884075 7.083636 8.937507 39 H 9.486300 7.381397 9.486324 5.055304 8.092461 40 H 7.157368 6.448745 7.553606 2.814699 5.629189 41 H 3.371398 5.128026 4.042779 3.179068 4.515197 42 H 3.388392 7.834740 4.611966 6.934997 6.025918 43 H 2.133653 7.924416 3.976084 6.558098 4.528854 44 H 2.785124 5.162858 2.717443 3.615221 2.595561 45 H 4.093637 4.587898 3.808332 2.507209 3.089911 46 H 4.294052 7.284423 6.152560 2.665249 3.062199 47 H 4.448208 8.523816 6.767995 3.942094 2.518465 48 H 3.120801 7.771669 5.644180 3.757215 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879626 10.194090 7.491484 5.571812 42 H 11.069002 12.228255 13.945835 11.707579 9.593797 43 H 9.642454 11.080585 13.085182 11.601535 9.275520 44 H 5.970049 7.005042 8.972210 8.267503 6.075630 45 H 4.825231 5.458142 7.269061 6.604359 4.537463 46 H 5.807192 6.869188 8.447692 6.360236 4.012928 47 H 5.387690 6.975031 8.873102 7.526452 5.129207 48 H 6.709984 8.108908 9.924247 8.078609 5.685044 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941256 4.488310 0.000000 45 H 4.550861 7.162899 6.057596 1.779488 0.000000 46 H 3.532096 6.495021 6.137263 4.755935 4.368286 47 H 4.903771 6.924687 6.030560 4.929582 4.843700 48 H 3.521089 5.198989 4.637148 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242693150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000010 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000031 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2279 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 -0.000004208 -0.000001975 2 9 -0.000001098 -0.000001887 -0.000000546 3 9 0.000002066 0.000004292 0.000001452 4 8 0.000000863 0.000001420 0.000000331 5 7 -0.000002765 0.000001190 0.000001380 6 7 -0.000003234 0.000002141 0.000001886 7 7 -0.000003986 0.000003241 0.000002675 8 7 0.000000971 -0.000001529 -0.000000563 9 7 0.000001255 0.000001689 0.000000515 10 6 -0.000003752 0.000003168 0.000002839 11 6 -0.000003782 0.000001680 0.000002024 12 6 -0.000001993 -0.000000262 0.000000438 13 6 0.000000025 -0.000000062 -0.000000051 14 6 0.000000875 -0.000001465 -0.000001255 15 6 0.000002931 -0.000001224 -0.000001530 16 6 0.000000724 -0.000002231 -0.000001229 17 6 0.000000113 -0.000003993 -0.000002008 18 6 0.000000333 -0.000002177 -0.000001442 19 6 0.000000764 0.000001126 -0.000000329 20 6 0.000000576 -0.000001439 -0.000000949 21 6 -0.000000143 -0.000002239 -0.000000890 22 6 0.000000408 -0.000001670 -0.000000758 23 6 0.000000980 0.000000146 -0.000000108 24 6 0.000001732 0.000000923 0.000000380 25 6 0.000001577 0.000000120 -0.000000367 26 6 0.000000008 0.000000754 0.000000210 27 6 0.000000959 0.000002233 0.000000897 28 6 0.000001124 0.000002871 0.000000948 29 6 0.000000423 0.000001856 0.000000795 30 6 -0.000000283 0.000000192 0.000000343 31 6 -0.000000319 -0.000000304 -0.000000179 32 1 -0.000004069 0.000004259 0.000003342 33 1 -0.000003518 0.000001333 0.000001771 34 1 0.000000590 0.000000776 0.000000282 35 1 0.000000285 -0.000002540 -0.000001344 36 1 -0.000000241 -0.000004891 -0.000002376 37 1 -0.000000905 -0.000003455 -0.000001452 38 1 -0.000000588 -0.000002041 -0.000000950 39 1 0.000002291 0.000002280 0.000000352 40 1 0.000002084 0.000000811 -0.000000256 41 1 0.000001556 0.000002994 0.000001017 42 1 0.000000715 0.000002334 0.000000901 43 1 -0.000000698 -0.000000607 -0.000000054 44 1 -0.000002637 -0.000001325 0.000000177 45 1 -0.000002238 -0.000000907 0.000000241 46 1 0.000003533 -0.000000262 -0.000001084 47 1 0.000003506 -0.000002323 -0.000002207 48 1 0.000003151 -0.000000788 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004891 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000087 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -3.64D-12 DEPred=-3.14D-11 R= 1.16D-01 Trust test= 1.16D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-8.85627714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.441306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929930 6.648875 2 9 0 -2.037569 10.789943 2.893230 3 9 0 2.327123 9.578271 -0.075657 4 8 0 1.106924 8.410603 4.411569 5 7 0 1.141261 11.148671 5.065998 6 7 0 2.166196 10.869315 5.895518 7 7 0 2.746639 12.497962 4.439406 8 7 0 -0.478317 7.356338 6.487915 9 7 0 3.707269 4.247053 12.059652 10 6 0 3.101869 11.703093 5.483614 11 6 0 1.508025 12.114900 4.202001 12 6 0 -0.087013 10.386186 5.128829 13 6 0 -0.047947 9.169279 4.169089 14 6 0 -1.327988 8.296894 4.356259 15 6 0 -1.292871 7.067518 3.438566 16 6 0 -1.457407 7.851000 5.789334 17 6 0 -2.195850 7.247653 8.025642 18 6 0 -0.874416 7.014067 7.765968 19 6 0 2.936631 4.718702 11.336198 20 6 0 0.109129 6.433434 8.698339 21 6 0 -0.140615 6.390726 10.075609 22 6 0 0.781066 5.827103 10.943559 23 6 0 1.976455 5.303322 10.438318 24 6 0 2.241968 5.350223 9.066011 25 6 0 1.311258 5.912896 8.205223 26 6 0 0.046131 9.669479 2.732556 27 6 0 1.161506 9.374756 1.949894 28 6 0 1.245186 9.874592 0.659124 29 6 0 0.256628 10.669359 0.100955 30 6 0 -0.860712 10.970368 0.873275 31 6 0 -0.943757 10.468663 2.161024 32 1 0 4.072717 11.744251 5.955835 33 1 0 0.845907 12.498897 3.437770 34 1 0 1.017193 8.018947 5.297464 35 1 0 -2.197834 8.911692 4.109462 36 1 0 -2.752762 7.038215 8.926561 37 1 0 -1.053537 6.817889 10.477050 38 1 0 0.587992 5.796999 12.009901 39 1 0 3.171682 4.944666 8.683184 40 1 0 1.506375 5.947837 7.139672 41 1 0 1.959976 8.766585 2.354899 42 1 0 0.366788 11.039886 -0.911006 43 1 0 -1.666945 11.587392 0.494315 44 1 0 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6.238150 9.566614 5.032126 5.925685 18 C 2.540383 6.273256 8.849637 4.138601 5.333643 19 C 8.191568 11.527633 12.418428 8.057820 9.158781 20 C 3.985553 7.568802 9.580840 4.825059 6.040915 21 C 4.699342 8.633545 10.922380 6.141467 7.026909 22 C 6.073926 9.868246 11.742431 7.031896 7.936911 23 C 6.757824 10.155971 11.355255 6.836153 7.982949 24 C 6.292912 9.274061 10.072424 5.684900 7.129773 25 C 4.976892 7.950942 9.112624 4.546658 6.107124 26 C 5.236904 2.371300 3.619019 2.351411 2.971914 27 C 6.417841 3.623081 2.345834 2.644316 3.585706 28 C 7.574764 4.074994 1.341006 4.030288 4.588531 29 C 7.794415 3.615893 2.347044 4.940281 5.065962 30 C 6.857559 2.344731 3.605648 4.789938 4.649581 31 C 5.537852 1.354906 4.061305 3.675031 3.639860 32 H 8.034074 6.901148 6.642098 4.721642 3.120891 33 H 6.760394 3.395804 4.802940 4.210768 2.135760 34 H 4.205360 4.773922 5.746115 0.972758 3.140723 35 H 2.828367 2.243374 6.199579 3.356156 4.131415 36 H 2.455134 7.140591 10.644108 6.096374 6.852971 37 H 4.420619 8.617415 11.419640 6.632827 7.269958 38 H 6.775504 10.720855 12.782147 8.052010 8.784320 39 H 7.120269 9.737922 9.944892 5.875598 7.462997 40 H 4.914759 7.351040 8.118784 3.696935 5.610892 41 H 6.586721 4.512665 2.588674 2.254842 3.700633 42 H 8.827148 4.507285 2.583996 5.982535 6.027953 43 H 7.275870 2.555011 4.507107 5.755972 5.383194 44 H 4.111730 2.295059 6.112473 3.357627 2.080644 45 H 3.526768 3.830492 6.738979 2.718772 2.043214 46 H 4.207057 4.674928 5.559638 2.566787 5.119151 47 H 3.479387 4.404857 6.604559 3.910222 5.938443 48 H 4.615492 3.536433 4.889408 3.290634 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405703 0.000000 9 N 9.177462 11.272464 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960086 0.000000 11 C 2.202878 1.318052 5.640467 11.335006 2.086254 12 C 2.428616 3.600622 3.343683 10.006090 3.468297 13 C 3.282242 4.354643 2.974715 10.029504 4.250828 14 C 4.603911 5.853074 2.480029 10.054715 5.700593 15 C 5.696965 6.841713 3.169454 10.357584 6.707050 16 C 4.717203 6.410192 1.300509 8.887024 5.976545 17 C 6.056510 8.053262 2.307886 7.753944 7.374191 18 C 5.254222 7.365539 1.381110 6.861772 6.557969 19 C 8.247704 10.398015 6.490365 1.157463 9.113823 20 C 5.635989 7.865969 2.466337 5.387514 6.860048 21 C 6.546167 8.797804 3.730684 4.830939 7.734427 22 C 7.268095 9.521966 4.876204 3.507832 8.350113 23 C 7.187024 9.399094 5.083942 2.596179 8.171458 24 C 6.365387 8.529381 4.251003 3.510837 7.343839 25 C 5.534595 7.720413 2.869712 4.834514 6.643781 26 C 3.992319 4.266895 4.441665 11.393039 4.587095 27 C 4.337171 4.297061 5.230359 11.618151 4.655463 28 C 5.409025 4.840140 6.579276 12.950023 5.483283 29 C 6.104375 5.325984 7.232532 14.005834 6.175518 30 C 5.864751 5.297529 6.688170 13.827669 6.123247 31 C 4.876348 4.788330 5.350251 12.582658 5.378709 32 H 2.098565 2.150842 6.344194 9.674611 1.080385 33 H 3.230979 2.148501 6.123959 12.272619 3.147721 34 H 3.130891 4.877379 2.023061 8.197004 4.237153 35 H 5.105590 6.117026 3.321582 10.946900 6.145492 36 H 6.932582 8.954708 3.349821 7.703171 8.239640 37 H 6.911669 9.119085 4.066202 5.637295 8.128162 38 H 8.099678 10.338039 5.836170 3.483489 9.153903 39 H 6.624467 8.674249 4.894677 3.489133 7.477865 40 H 5.119007 7.192623 2.519457 5.651796 6.197670 41 H 4.123104 4.345939 5.001588 10.847185 4.440255 42 H 7.042424 6.034616 8.308234 15.017968 6.986535 43 H 6.661952 5.989375 7.432220 14.714611 6.902759 44 H 3.259391 3.979995 4.039784 10.911141 4.128403 45 H 2.504560 4.191965 2.723094 9.139605 3.742408 46 H 5.560760 6.838813 2.974275 9.622572 6.552436 47 H 6.609012 7.846257 3.468889 10.533220 7.683283 48 H 6.028156 6.827837 4.174214 11.317459 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331489 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822707 3.914670 2.549686 1.534522 0.000000 16 C 5.430862 2.956589 2.519847 1.506411 2.483349 17 C 7.213114 4.763309 4.814472 3.913881 4.678577 18 C 6.663062 4.352666 4.273820 3.671170 4.347916 19 C 10.375039 8.932762 8.948899 8.928045 9.261653 20 C 7.379229 5.329552 5.293735 4.938769 5.480225 21 C 8.365611 6.359026 6.528088 6.144453 6.770235 22 C 9.247349 7.439750 7.599398 7.344420 7.884463 23 C 9.247090 7.634401 7.638525 7.541370 7.924481 24 C 8.364097 6.803417 6.618818 6.603728 6.863842 25 C 7.384399 5.606218 5.361142 5.240571 5.552985 26 C 3.205697 2.504700 1.524033 2.531523 3.010245 27 C 3.563770 3.561940 2.535709 3.626287 3.682860 28 C 4.200005 4.691987 3.806509 4.772753 4.695391 29 C 4.524839 5.047554 4.346576 5.123204 5.149161 30 C 4.242792 4.364587 3.842772 4.415539 4.690386 31 C 3.589836 3.090094 2.554055 3.111795 3.649901 32 H 3.129051 4.453272 5.177144 6.603827 7.549703 33 H 1.081621 2.862441 3.524225 4.819365 5.837316 34 H 4.268230 2.617543 1.931585 2.542243 3.114019 35 H 4.899235 2.769262 2.166084 1.093398 2.161027 36 H 8.139318 5.721704 5.872903 4.949941 5.678928 37 H 8.602102 6.501567 6.806660 6.302925 7.046974 38 H 10.085912 8.298519 8.558915 8.276393 8.866771 39 H 8.617483 7.270673 6.970684 7.085672 7.207271 40 H 6.831002 5.126531 4.649513 4.615092 4.773641 41 H 3.850619 3.808932 2.735910 3.877726 3.826509 42 H 5.347983 6.092033 5.429414 6.175788 6.119882 43 H 4.909750 5.041607 4.687471 5.084966 5.407200 44 H 2.750828 1.091679 2.187205 2.820510 4.242219 45 H 3.314891 1.091709 2.179466 2.760031 4.183185 46 H 5.977159 4.191801 2.764452 2.162653 1.091702 47 H 6.787794 4.714123 3.502572 2.171484 1.092275 48 H 5.787793 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230056 0.000000 21 C 4.715771 3.026662 2.502291 3.722122 1.400382 22 C 5.972684 4.403888 3.774465 2.455439 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456649 2.420234 25 C 4.154307 3.756811 2.486502 3.724372 1.399728 26 C 3.861526 6.237666 5.764882 10.338658 6.787232 27 C 4.890995 7.260242 6.598829 10.626975 7.436422 28 C 6.141497 8.544421 7.948746 11.976815 8.818230 29 C 6.575616 8.973483 8.566963 12.993207 9.585397 30 C 5.852703 8.172977 7.947435 12.766201 9.097031 31 C 4.503401 6.807083 6.584409 11.502316 7.754232 32 H 6.765161 7.987392 7.079926 8.921734 7.171899 33 H 5.695442 7.607656 7.195567 11.282187 8.062646 34 H 2.528594 4.285032 3.268254 7.144380 3.860619 35 H 2.120205 4.255055 4.326946 9.806611 5.702774 36 H 3.490094 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738426 2.724065 4.589789 2.159493 38 H 6.862800 5.072326 4.650898 2.670712 3.405995 39 H 6.184628 5.877629 4.636229 2.672974 3.405275 40 H 3.772194 4.022554 2.682771 4.600786 2.148847 41 H 4.930734 7.192730 6.354901 9.899644 7.007742 42 H 7.641416 10.040509 9.645605 14.019824 10.659516 43 H 6.483961 8.708270 8.626723 13.635184 9.850062 44 H 3.354165 5.081528 4.947945 9.821592 6.066608 45 H 2.562932 3.917207 3.497395 8.054359 4.422374 46 H 2.755916 4.794818 4.180321 8.563303 5.076335 47 H 2.696835 4.495067 4.398511 9.429362 5.584013 48 H 3.437352 5.711757 5.402546 10.237542 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095304 9.064670 7.974354 6.757406 27 C 8.753696 9.675566 9.449553 8.246416 7.150946 28 C 10.135480 11.061970 10.819607 9.598919 8.523087 29 C 10.860858 11.886318 11.773413 10.611646 9.455969 30 C 10.304106 11.426252 11.474100 10.408341 9.168038 31 C 8.939533 10.082262 10.184399 9.166576 7.897622 32 H 7.961465 8.409815 8.122348 7.342236 6.833015 33 H 9.074353 10.042605 10.102580 9.204870 8.143744 34 H 5.179024 6.061215 5.892638 4.777458 3.602358 35 H 6.795759 8.068049 8.396395 7.547403 6.171042 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873683 3.401832 38 H 2.150549 1.084097 2.154396 3.406131 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346649 9.153986 8.794096 7.535919 6.541457 42 H 11.940597 12.956676 12.818204 11.637415 10.501603 43 H 11.006190 12.180328 12.314508 11.298489 10.026350 44 H 7.009809 8.170423 8.493596 7.737341 6.503340 45 H 5.354456 6.448471 6.740282 6.029075 4.845190 46 H 6.433714 7.419205 7.289188 6.132012 4.900375 47 H 6.785124 7.937606 8.078436 7.110131 5.798173 48 H 7.830427 8.931634 8.923144 7.811608 6.529217 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386697 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559461 5.489738 6.288538 7.070895 7.125309 33 H 3.023670 3.474714 3.842821 3.850818 3.438835 34 H 3.200933 3.614591 5.000960 5.882759 5.640112 35 H 2.739615 4.020364 4.968541 5.018158 4.061889 36 H 7.288556 8.333954 9.611407 10.006646 9.159535 37 H 8.325744 9.173678 10.536566 11.145120 10.464834 38 H 10.067712 10.692660 12.078857 12.871390 12.364744 39 H 8.216015 8.306847 9.612550 10.720276 10.656640 40 H 5.950261 6.228684 7.581895 8.567274 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970376 4.894576 4.944689 4.015153 45 H 3.456324 4.470867 5.686732 6.108038 5.410789 46 H 3.350507 3.703018 4.814128 5.530162 5.300872 47 H 4.011208 4.738125 5.668110 6.001973 5.446021 48 H 2.670070 3.182454 3.949115 4.294569 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418156 0.000000 33 H 2.992463 4.162024 0.000000 34 H 4.436630 4.862877 4.853634 0.000000 35 H 2.791644 7.124065 4.752218 3.541856 0.000000 36 H 7.798266 8.806767 8.537932 5.323978 5.198298 37 H 9.082757 8.425491 9.243008 5.706012 6.799971 38 H 11.007772 9.174138 10.884088 7.083648 8.937509 39 H 9.486304 7.381372 9.486307 5.055307 8.092462 40 H 7.157370 6.448721 7.553588 2.814698 5.629190 41 H 3.371398 5.128052 4.042761 3.179071 4.515189 42 H 3.388391 7.834765 4.611955 6.934998 6.025910 43 H 2.133653 7.924426 3.976078 6.558098 4.528852 44 H 2.785120 5.162858 2.717453 3.615223 2.595567 45 H 4.093634 4.587894 3.808336 2.507211 3.089912 46 H 4.294065 7.284417 6.152549 2.665238 3.062199 47 H 4.448212 8.523811 6.767988 3.942088 2.518463 48 H 3.120811 7.771664 5.644168 3.757203 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310828 0.000000 38 H 4.712561 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879640 10.194108 7.491495 5.571817 42 H 11.068996 12.228262 13.945846 11.707588 9.593802 43 H 9.642447 11.080588 13.085186 11.601539 9.275522 44 H 5.970046 7.005053 8.972218 8.267500 6.075626 45 H 4.825227 5.458155 7.269070 6.604353 4.537456 46 H 5.807186 6.869176 8.447681 6.360232 4.012924 47 H 5.387690 6.975024 8.873096 7.526455 5.129212 48 H 6.709983 8.108903 9.924241 8.078604 5.685040 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462863 5.941257 4.488306 0.000000 45 H 4.550869 7.162900 6.057592 1.779488 0.000000 46 H 3.532090 6.495029 6.137278 4.755939 4.368282 47 H 4.903757 6.924681 6.030565 4.929586 4.843698 48 H 3.521065 5.198986 4.637162 4.447565 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242882651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000022 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2414 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2346 1316. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000004455 -0.000002280 2 9 -0.000001362 -0.000001837 -0.000000533 3 9 0.000001828 0.000004433 0.000001632 4 8 0.000000619 0.000001194 0.000000486 5 7 -0.000003076 0.000001057 0.000001483 6 7 -0.000002760 0.000001828 0.000001810 7 7 -0.000004190 0.000003073 0.000002924 8 7 0.000000461 -0.000001116 -0.000001285 9 7 0.000001286 0.000001564 0.000000311 10 6 -0.000003751 0.000003532 0.000002781 11 6 -0.000003491 0.000001993 0.000001969 12 6 -0.000002016 -0.000000507 0.000000420 13 6 -0.000000215 0.000000131 0.000000111 14 6 0.000001072 -0.000001489 -0.000000797 15 6 0.000002861 -0.000001226 -0.000001360 16 6 0.000000567 -0.000002378 -0.000001413 17 6 -0.000000073 -0.000003908 -0.000001767 18 6 0.000000588 -0.000002340 -0.000000994 19 6 0.000001340 0.000000858 0.000000561 20 6 0.000000645 -0.000001442 -0.000000829 21 6 -0.000000148 -0.000002229 -0.000001176 22 6 -0.000000307 -0.000001228 -0.000000688 23 6 0.000001010 0.000000136 -0.000000265 24 6 0.000001569 0.000001050 -0.000000402 25 6 0.000001418 0.000000226 -0.000000369 26 6 0.000000497 0.000000470 0.000000262 27 6 0.000001102 0.000002220 0.000000688 28 6 0.000001157 0.000002752 0.000001047 29 6 0.000000804 0.000001787 0.000000615 30 6 -0.000000221 0.000000275 0.000000031 31 6 -0.000000490 -0.000000387 0.000000049 32 1 -0.000004134 0.000004250 0.000003307 33 1 -0.000003539 0.000001364 0.000001691 34 1 0.000000813 0.000000911 0.000000109 35 1 0.000000324 -0.000002556 -0.000001336 36 1 -0.000000250 -0.000004946 -0.000002253 37 1 -0.000000860 -0.000003443 -0.000001397 38 1 -0.000000539 -0.000002074 -0.000000734 39 1 0.000002466 0.000002146 0.000000351 40 1 0.000002085 0.000000774 -0.000000253 41 1 0.000001448 0.000003132 0.000001034 42 1 0.000000693 0.000002328 0.000000965 43 1 -0.000000841 -0.000000558 -0.000000057 44 1 -0.000002647 -0.000001272 0.000000146 45 1 -0.000002186 -0.000000784 0.000000231 46 1 0.000003430 -0.000000173 -0.000001214 47 1 0.000003572 -0.000002301 -0.000002211 48 1 0.000003159 -0.000000836 -0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004946 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000089 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.32D-11 DEPred=-1.44D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-8.79965092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 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-0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10447 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.408820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929926 6.648877 2 9 0 -2.037572 10.789933 2.893220 3 9 0 2.327143 9.578278 -0.075640 4 8 0 1.106919 8.410598 4.411572 5 7 0 1.141258 11.148672 5.065997 6 7 0 2.166201 10.869310 5.895504 7 7 0 2.746625 12.497978 4.439408 8 7 0 -0.478321 7.356338 6.487916 9 7 0 3.707273 4.247040 12.059638 10 6 0 3.101867 11.703099 5.483603 11 6 0 1.508010 12.114914 4.202009 12 6 0 -0.087014 10.386186 5.128830 13 6 0 -0.047950 9.169277 4.169091 14 6 0 -1.327992 8.296894 4.356261 15 6 0 -1.292877 7.067519 3.438567 16 6 0 -1.457412 7.850998 5.789334 17 6 0 -2.195852 7.247653 8.025646 18 6 0 -0.874418 7.014068 7.765970 19 6 0 2.936633 4.718695 11.336191 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140607 6.390739 10.075611 22 6 0 0.781074 5.827114 10.943559 23 6 0 1.976457 5.303320 10.438314 24 6 0 2.241962 5.350212 9.066004 25 6 0 1.311251 5.912888 8.205219 26 6 0 0.046134 9.669475 2.732558 27 6 0 1.161514 9.374758 1.949903 28 6 0 1.245200 9.874594 0.659133 29 6 0 0.256641 10.669355 0.100957 30 6 0 -0.860704 10.970359 0.873271 31 6 0 -0.943755 10.468655 2.161020 32 1 0 4.072719 11.744254 5.955817 33 1 0 0.845885 12.498918 3.437788 34 1 0 1.017191 8.018946 5.297469 35 1 0 -2.197837 8.911694 4.109464 36 1 0 -2.752762 7.038215 8.926565 37 1 0 -1.053523 6.817911 10.477054 38 1 0 0.588007 5.797017 12.009902 39 1 0 3.171671 4.944645 8.683174 40 1 0 1.506362 5.947821 7.139667 41 1 0 1.959985 8.766592 2.354914 42 1 0 0.366807 11.039881 -0.911003 43 1 0 -1.666939 11.587379 0.494306 44 1 0 -0.928741 11.038040 4.887280 45 1 0 -0.183396 10.043591 6.160900 46 1 0 -0.398663 6.477199 3.647652 47 1 0 -2.175083 6.444805 3.602904 48 1 0 -1.273739 7.373821 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810726 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670110 4.225453 4.794528 0.000000 5 N 5.451601 3.867119 5.505351 2.815404 0.000000 6 N 5.960515 5.166403 6.111238 3.060947 1.347826 7 N 7.639466 5.310052 5.393169 4.404098 2.188708 8 N 2.556189 5.209863 7.475822 2.817029 4.361959 9 N 9.345987 12.642623 13.326359 9.087903 10.155195 10 C 7.238154 5.827332 6.001687 3.996201 2.079849 11 C 6.595546 4.004954 5.040217 3.731856 1.347073 12 C 4.076945 2.994268 5.793736 2.417205 1.447061 13 C 4.023601 2.865828 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438192 3.838432 15 C 3.720603 3.835145 5.635433 2.917126 5.022883 16 C 1.736436 4.166702 7.190569 2.964317 4.260394 17 C 1.717912 6.238156 9.566615 5.032124 5.925688 18 C 2.540383 6.273259 8.849634 4.138597 5.333644 19 C 8.191569 11.527637 12.418410 8.057813 9.158784 20 C 3.985552 7.568804 9.580831 4.825052 6.040915 21 C 4.699343 8.633547 10.922367 6.141457 7.026902 22 C 6.073927 9.868247 11.742415 7.031886 7.936905 23 C 6.757824 10.155973 11.355240 6.836146 7.982950 24 C 6.292909 9.274063 10.072411 5.684895 7.129780 25 C 4.976890 7.950944 9.112614 4.546654 6.107131 26 C 5.236908 2.371301 3.619019 2.351409 2.971911 27 C 6.417845 3.623081 2.345834 2.644314 3.585697 28 C 7.574769 4.074994 1.341005 4.030285 4.588521 29 C 7.794422 3.615894 2.347043 4.940279 5.065956 30 C 6.857566 2.344731 3.605647 4.789937 4.649580 31 C 5.537858 1.354906 4.061304 3.675030 3.639862 32 H 8.034085 6.901151 6.642060 4.721644 3.120891 33 H 6.760393 3.395808 4.802962 4.210790 2.135760 34 H 4.205360 4.773925 5.746111 0.972757 3.140726 35 H 2.828369 2.243372 6.199587 3.356156 4.131414 36 H 2.455135 7.140598 10.644109 6.096371 6.852973 37 H 4.420622 8.617416 11.419628 6.632816 7.269945 38 H 6.775506 10.720856 12.782130 8.051999 8.784311 39 H 7.120266 9.737925 9.944879 5.875595 7.463010 40 H 4.914755 7.351042 8.118778 3.696935 5.610906 41 H 6.586724 4.512665 2.588674 2.254838 3.700621 42 H 8.827155 4.507286 2.583996 5.982533 6.027946 43 H 7.275877 2.555011 4.507107 5.755971 5.383195 44 H 4.111734 2.295068 6.112467 3.357627 2.080643 45 H 3.526772 3.830500 6.738973 2.718773 2.043214 46 H 4.207057 4.674918 5.559642 2.566785 5.119152 47 H 3.479384 4.404849 6.604572 3.910221 5.938444 48 H 4.615491 3.536419 4.889424 3.290637 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436826 6.405710 0.000000 9 N 9.177468 11.272477 7.630926 0.000000 10 C 1.319218 1.359549 5.720202 9.960099 0.000000 11 C 2.202878 1.318052 5.640472 11.335014 2.086254 12 C 2.428617 3.600622 3.343682 10.006090 3.468298 13 C 3.282237 4.354649 2.974712 10.029499 4.250828 14 C 4.603910 5.853078 2.480028 10.054712 5.700595 15 C 5.696962 6.841721 3.169455 10.357581 6.707052 16 C 4.717208 6.410199 1.300509 8.887024 5.976552 17 C 6.056518 8.053266 2.307887 7.753946 7.374198 18 C 5.254227 7.365543 1.381110 6.861773 6.557976 19 C 8.247709 10.398027 6.490365 1.157463 9.113835 20 C 5.635992 7.865974 2.466336 5.387514 6.860055 21 C 6.546164 8.797799 3.730683 4.830941 7.734426 22 C 7.268093 9.521964 4.876204 3.507835 8.350113 23 C 7.187028 9.399102 5.083941 2.596179 8.171466 24 C 6.365395 8.529398 4.251002 3.510836 7.343855 25 C 5.534604 7.720430 2.869711 4.834514 6.643797 26 C 3.992308 4.266898 4.441663 11.393032 4.587089 27 C 4.337148 4.297059 5.230357 11.618138 4.655446 28 C 5.409000 4.840134 6.579273 12.950007 5.483262 29 C 6.104357 5.325978 7.232530 14.005822 6.175502 30 C 5.864742 5.297526 6.688169 13.827663 6.123238 31 C 4.876344 4.788331 5.350250 12.582655 5.378706 32 H 2.098565 2.150842 6.344202 9.674627 1.080385 33 H 3.230979 2.148501 6.123964 12.272626 3.147721 34 H 3.130886 4.877391 2.023059 8.196996 4.237157 35 H 5.105589 6.117026 3.321581 10.946899 6.145492 36 H 6.932592 8.954711 3.349821 7.703173 8.239649 37 H 6.911662 9.119071 4.066201 5.637299 8.128154 38 H 8.099674 10.338031 5.836169 3.483494 9.153899 39 H 6.624480 8.674276 4.894677 3.489130 7.477889 40 H 5.119022 7.192649 2.519457 5.651795 6.197694 41 H 4.123073 4.345936 5.001585 10.847167 4.440233 42 H 7.042404 6.034607 8.308233 15.017954 6.986516 43 H 6.661947 5.989371 7.432219 14.714607 6.902753 44 H 3.259395 3.979990 4.039783 10.911143 4.128402 45 H 2.504567 4.191965 2.723096 9.139608 3.742412 46 H 5.560756 6.838822 2.974277 9.622569 6.552439 47 H 6.609010 7.846263 3.468888 10.533216 7.683286 48 H 6.028152 6.827844 4.174215 11.317456 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758570 2.549908 1.560318 0.000000 15 C 5.822716 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956591 2.519847 1.506411 2.483348 17 C 7.213115 4.763310 4.814471 3.913882 4.678579 18 C 6.663063 4.352665 4.273817 3.671170 4.347917 19 C 10.375046 8.932761 8.948896 8.928044 9.261652 20 C 7.379230 5.329549 5.293731 4.938768 5.480226 21 C 8.365604 6.359018 6.528081 6.144451 6.770237 22 C 9.247344 7.439744 7.599391 7.344418 7.884465 23 C 9.247094 7.634399 7.638520 7.541368 7.924481 24 C 8.364110 6.803419 6.618815 6.603725 6.863839 25 C 7.384411 5.606220 5.361140 5.240569 5.552983 26 C 3.205705 2.504700 1.524034 2.531524 3.010245 27 C 3.563776 3.561935 2.535709 3.626291 3.682867 28 C 4.200009 4.691984 3.806509 4.772757 4.695397 29 C 4.524843 5.047553 4.346577 5.123207 5.149162 30 C 4.242796 4.364589 3.842772 4.415540 4.690382 31 C 3.589842 3.090097 2.554056 3.111794 3.649895 32 H 3.129051 4.453273 5.177143 6.603829 7.549703 33 H 1.081621 2.862440 3.524238 4.819372 5.837329 34 H 4.268243 2.617543 1.931586 2.542245 3.114024 35 H 4.899234 2.769261 2.166084 1.093398 2.161027 36 H 8.139318 5.721706 5.872904 4.949942 5.678930 37 H 8.602086 6.501556 6.806651 6.302923 7.046978 38 H 10.085902 8.298510 8.558907 8.276392 8.866774 39 H 8.617504 7.270678 6.970683 7.085670 7.207267 40 H 6.831023 5.126538 4.649514 4.615090 4.773636 41 H 3.850625 3.808924 2.735909 3.877731 3.826521 42 H 5.347985 6.092032 5.429415 6.175791 6.119884 43 H 4.909752 5.041611 4.687472 5.084966 5.407193 44 H 2.750820 1.091679 2.187204 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760032 4.183187 46 H 5.977169 4.191800 2.764450 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240591 2.809019 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764880 10.338652 6.787228 27 C 4.890996 7.260243 6.598826 10.626964 7.436415 28 C 6.141499 8.544423 7.948743 11.976803 8.818223 29 C 6.575618 8.973486 8.566963 12.993198 9.585392 30 C 5.852705 8.172981 7.947436 12.766197 9.097029 31 C 4.503403 6.807087 6.584409 11.502313 7.754231 32 H 6.765169 7.987402 7.079935 8.921749 7.171908 33 H 5.695447 7.607653 7.195567 11.282193 8.062647 34 H 2.528596 4.285031 3.268251 7.144374 3.860613 35 H 2.120205 4.255057 4.326946 9.806610 5.702773 36 H 3.490096 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738430 2.724066 4.589790 2.159492 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877627 4.636228 2.672974 3.405275 40 H 3.772192 4.022550 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354897 9.899629 7.007733 42 H 7.641418 10.040513 9.645604 14.019814 10.659512 43 H 6.483963 8.708275 8.626724 13.635182 9.850061 44 H 3.354166 5.081530 4.947945 9.821593 6.066607 45 H 2.562937 3.917209 3.497395 8.054362 4.422373 46 H 2.755916 4.794821 4.180325 8.563303 5.076338 47 H 2.696833 4.495069 4.398513 9.429360 5.584014 48 H 3.437351 5.711759 5.402548 10.237541 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043968 9.095297 9.064664 7.974349 6.757402 27 C 8.753686 9.675554 9.449542 8.246407 7.150939 28 C 10.135471 11.061958 10.819596 9.598909 8.523079 29 C 10.860852 11.886310 11.773404 10.611638 9.455963 30 C 10.304103 11.426247 11.474095 10.408337 9.168035 31 C 8.939530 10.082258 10.184395 9.166573 7.897620 32 H 7.961467 8.409818 8.122359 7.342256 6.833034 33 H 9.074344 10.042598 10.102583 9.204882 8.143756 34 H 5.179015 6.061205 5.892631 4.777453 3.602354 35 H 6.795758 8.068048 8.396394 7.547401 6.171040 36 H 2.926241 4.245354 5.259350 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346636 9.153971 8.794082 7.535907 6.541448 42 H 11.940590 12.956667 12.818194 11.637406 10.501597 43 H 11.006188 12.180325 12.314505 11.298486 10.026348 44 H 7.009804 8.170418 8.493596 7.737343 6.503343 45 H 5.354449 6.448466 6.740282 6.029080 4.845195 46 H 6.433718 7.419208 7.289188 6.132009 4.900374 47 H 6.785128 7.937609 8.078434 7.110125 5.798169 48 H 7.830429 8.931635 8.923144 7.811606 6.529216 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559451 5.489715 6.288510 7.070873 7.125297 33 H 3.023690 3.474738 3.842845 3.850838 3.438850 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061893 36 H 7.288558 8.333955 9.611409 10.006651 9.159541 37 H 8.325737 9.173667 10.536556 11.145114 10.464830 38 H 10.067704 10.692647 12.078844 12.871381 12.364739 39 H 8.216011 8.306839 9.612540 10.720269 10.656635 40 H 5.950259 6.228680 7.581891 8.567271 8.372372 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732430 3.970372 4.894573 4.944689 4.015156 45 H 3.456324 4.470863 5.686729 6.108038 5.410792 46 H 3.350503 3.703019 4.814127 5.530158 5.300864 47 H 4.011209 4.738133 5.668118 6.001978 5.446019 48 H 2.670072 3.182465 3.949125 4.294572 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992477 4.162024 0.000000 34 H 4.436631 4.862879 4.853650 0.000000 35 H 2.791646 7.124064 4.752218 3.541859 0.000000 36 H 7.798271 8.806779 8.537928 5.323976 5.198300 37 H 9.082753 8.425486 9.242990 5.706001 6.799969 38 H 11.007768 9.174137 10.884076 7.083637 8.937508 39 H 9.486302 7.381399 9.486328 5.055305 8.092461 40 H 7.157369 6.448746 7.553610 2.814700 5.629188 41 H 3.371398 5.128023 4.042784 3.179067 4.515196 42 H 3.388392 7.834740 4.611972 6.934997 6.025917 43 H 2.133653 7.924417 3.976088 6.558098 4.528854 44 H 2.785124 5.162859 2.717442 3.615223 2.595564 45 H 4.093637 4.587900 3.808332 2.507212 3.089912 46 H 4.294056 7.284418 6.152564 2.665243 3.062199 47 H 4.448209 8.523813 6.767998 3.942091 2.518464 48 H 3.120804 7.771663 5.644184 3.757209 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879626 10.194091 7.491485 5.571813 42 H 11.069002 12.228255 13.945836 11.707579 9.593798 43 H 9.642454 11.080586 13.085184 11.601536 9.275520 44 H 5.970049 7.005044 8.972212 8.267506 6.075632 45 H 4.825229 5.458143 7.269063 6.604362 4.537466 46 H 5.807189 6.869182 8.447685 6.360227 4.012920 47 H 5.387692 6.975031 8.873100 7.526447 5.129202 48 H 6.709985 8.108906 9.924244 8.078601 5.685037 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941257 4.488311 0.000000 45 H 4.550862 7.162900 6.057597 1.779488 0.000000 46 H 3.532098 6.495025 6.137268 4.755936 4.368284 47 H 4.903770 6.924686 6.030561 4.929584 4.843700 48 H 3.521084 5.198989 4.637152 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242109875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000018 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1455 580. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2585 451. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000004265 -0.000002036 2 9 -0.000001084 -0.000001955 -0.000000582 3 9 0.000002020 0.000004295 0.000001466 4 8 0.000000780 0.000001344 0.000000377 5 7 -0.000002682 0.000001088 0.000001377 6 7 -0.000003244 0.000002224 0.000002061 7 7 -0.000004075 0.000003423 0.000002722 8 7 0.000000977 -0.000001394 -0.000000670 9 7 0.000001225 0.000001678 0.000000498 10 6 -0.000003903 0.000003000 0.000002713 11 6 -0.000003469 0.000001744 0.000001905 12 6 -0.000002096 -0.000000352 0.000000468 13 6 0.000000148 -0.000000053 -0.000000071 14 6 0.000000780 -0.000001643 -0.000001157 15 6 0.000002985 -0.000001208 -0.000001556 16 6 0.000000710 -0.000002155 -0.000001148 17 6 0.000000137 -0.000003970 -0.000002065 18 6 0.000000387 -0.000002249 -0.000001354 19 6 0.000001175 0.000000933 0.000000022 20 6 0.000000585 -0.000001421 -0.000000918 21 6 -0.000000148 -0.000002217 -0.000001036 22 6 0.000000039 -0.000001521 -0.000000673 23 6 0.000000822 0.000000214 -0.000000251 24 6 0.000001804 0.000000932 0.000000004 25 6 0.000001500 0.000000182 -0.000000370 26 6 0.000000091 0.000000719 0.000000274 27 6 0.000000951 0.000002280 0.000000811 28 6 0.000001240 0.000002828 0.000001053 29 6 0.000000402 0.000001863 0.000000789 30 6 -0.000000271 0.000000239 0.000000236 31 6 -0.000000353 -0.000000278 -0.000000006 32 1 -0.000004106 0.000004285 0.000003333 33 1 -0.000003567 0.000001292 0.000001721 34 1 0.000000608 0.000000873 0.000000263 35 1 0.000000309 -0.000002522 -0.000001319 36 1 -0.000000243 -0.000004901 -0.000002375 37 1 -0.000000893 -0.000003490 -0.000001419 38 1 -0.000000561 -0.000002071 -0.000000853 39 1 0.000002375 0.000002253 0.000000371 40 1 0.000002106 0.000000805 -0.000000221 41 1 0.000001536 0.000002984 0.000001014 42 1 0.000000699 0.000002335 0.000000886 43 1 -0.000000713 -0.000000600 -0.000000062 44 1 -0.000002644 -0.000001305 0.000000193 45 1 -0.000002216 -0.000000914 0.000000236 46 1 0.000003469 -0.000000239 -0.000001152 47 1 0.000003517 -0.000002309 -0.000002190 48 1 0.000003121 -0.000000782 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004901 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000077 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 1.09D-11 DEPred=-1.41D-11 R=-7.75D-01 Trust test=-7.75D-01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.13900195D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 -0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 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D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.710899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964126 7.929904 6.648869 2 9 0 -2.037566 10.789950 2.893232 3 9 0 2.327121 9.578260 -0.075655 4 8 0 1.106917 8.410597 4.411569 5 7 0 1.141270 11.148665 5.065997 6 7 0 2.166200 10.869311 5.895522 7 7 0 2.746654 12.497947 4.439403 8 7 0 -0.478319 7.356346 6.487917 9 7 0 3.707280 4.247076 12.059653 10 6 0 3.101878 11.703083 5.483617 11 6 0 1.508041 12.114887 4.201996 12 6 0 -0.087008 10.386186 5.128830 13 6 0 -0.047950 9.169279 4.169090 14 6 0 -1.327996 8.296900 4.356262 15 6 0 -1.292891 7.067529 3.438563 16 6 0 -1.457413 7.851000 5.789335 17 6 0 -2.195859 7.247628 8.025635 18 6 0 -0.874420 7.014061 7.765967 19 6 0 2.936640 4.718721 11.336199 20 6 0 0.109128 6.433436 8.698338 21 6 0 -0.140623 6.390711 10.075607 22 6 0 0.781060 5.827094 10.943557 23 6 0 1.976461 5.303335 10.438318 24 6 0 2.241981 5.350253 9.066013 25 6 0 1.311268 5.912921 8.205225 26 6 0 0.046130 9.669477 2.732558 27 6 0 1.161503 9.374750 1.949896 28 6 0 1.245186 9.874587 0.659126 29 6 0 0.256631 10.669358 0.100957 30 6 0 -0.860707 10.970372 0.873278 31 6 0 -0.943755 10.468666 2.161026 32 1 0 4.072724 11.744240 5.955842 33 1 0 0.845927 12.498882 3.437759 34 1 0 1.017188 8.018944 5.297466 35 1 0 -2.197839 8.911705 4.109471 36 1 0 -2.752772 7.038177 8.926550 37 1 0 -1.053554 6.817856 10.477046 38 1 0 0.587980 5.796977 12.009897 39 1 0 3.171705 4.944714 8.683188 40 1 0 1.506391 5.947874 7.139676 41 1 0 1.959970 8.766575 2.354901 42 1 0 0.366793 11.039885 -0.911004 43 1 0 -1.666938 11.587399 0.494317 44 1 0 -0.928731 11.038046 4.887284 45 1 0 -0.183388 10.043590 6.160900 46 1 0 -0.398677 6.477204 3.647640 47 1 0 -2.175097 6.444817 3.602903 48 1 0 -1.273759 7.373836 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810736 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670115 4.225451 4.794529 0.000000 5 N 5.451622 3.867115 5.505360 2.815399 0.000000 6 N 5.960528 5.166401 6.111273 3.060960 1.347826 7 N 7.639487 5.310053 5.393174 4.404083 2.188708 8 N 2.556191 5.209861 7.475820 2.817027 4.361950 9 N 9.345987 12.642616 13.326368 9.087904 10.155175 10 C 7.238169 5.827331 6.001718 3.996201 2.079849 11 C 6.595570 4.004953 5.040204 3.731835 1.347073 12 C 4.076965 2.994261 5.793741 2.417204 1.447062 13 C 4.023609 2.865826 4.881198 1.402894 2.477227 14 C 2.840362 2.976448 5.885886 2.438193 3.838432 15 C 3.720590 3.835146 5.635422 2.917130 5.022882 16 C 1.736436 4.166703 7.190565 2.964317 4.260394 17 C 1.717912 6.238162 9.566614 5.032127 5.925705 18 C 2.540383 6.273260 8.849634 4.138599 5.333647 19 C 8.191569 11.527630 12.418416 8.057813 9.158765 20 C 3.985553 7.568802 9.580833 4.825054 6.040911 21 C 4.699342 8.633551 10.922378 6.141468 7.026917 22 C 6.073926 9.868249 11.742427 7.031895 7.936913 23 C 6.757825 10.155968 11.355245 6.836146 7.982936 24 C 6.292912 9.274053 10.072407 5.684886 7.129746 25 C 4.976893 7.950935 9.112609 4.546644 6.107099 26 C 5.236913 2.371300 3.619019 2.351410 2.971912 27 C 6.417846 3.623081 2.345834 2.644315 3.585703 28 C 7.574769 4.074994 1.341005 4.030287 4.588527 29 C 7.794424 3.615893 2.347044 4.940280 5.065959 30 C 6.857570 2.344731 3.605648 4.789937 4.649580 31 C 5.537864 1.354906 4.061305 3.675030 3.639860 32 H 8.034097 6.901152 6.642104 4.721649 3.120891 33 H 6.760420 3.395804 4.802920 4.210759 2.135760 34 H 4.205363 4.773922 5.746113 0.972758 3.140720 35 H 2.828369 2.243375 6.199584 3.356157 4.131414 36 H 2.455133 7.140606 10.644108 6.096376 6.852995 37 H 4.420619 8.617426 11.419645 6.632833 7.269980 38 H 6.775505 10.720861 12.782147 8.052012 8.784330 39 H 7.120270 9.737910 9.944869 5.875579 7.462959 40 H 4.914760 7.351029 8.118762 3.696911 5.610854 41 H 6.586722 4.512665 2.588674 2.254840 3.700630 42 H 8.827156 4.507285 2.583996 5.982534 6.027950 43 H 7.275883 2.555012 4.507107 5.755971 5.383194 44 H 4.111758 2.295062 6.112472 3.357627 2.080644 45 H 3.526795 3.830494 6.738976 2.718771 2.043213 46 H 4.207047 4.674918 5.559627 2.566789 5.119151 47 H 3.479362 4.404852 6.604561 3.910224 5.938444 48 H 4.615478 3.536418 4.889414 3.290644 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436816 6.405695 0.000000 9 N 9.177441 11.272439 7.630927 0.000000 10 C 1.319218 1.359549 5.720188 9.960061 0.000000 11 C 2.202878 1.318052 5.640459 11.334986 2.086253 12 C 2.428616 3.600623 3.343677 10.006079 3.468297 13 C 3.282246 4.354644 2.974710 10.029498 4.250831 14 C 4.603914 5.853075 2.480030 10.054716 5.700596 15 C 5.696973 6.841714 3.169464 10.357599 6.707056 16 C 4.717208 6.410196 1.300509 8.887025 5.976549 17 C 6.056528 8.053282 2.307886 7.753945 7.374209 18 C 5.254225 7.365542 1.381110 6.861773 6.557972 19 C 8.247685 10.397993 6.490366 1.157463 9.113800 20 C 5.635983 7.865963 2.466337 5.387514 6.860041 21 C 6.546174 8.797812 3.730684 4.830939 7.734435 22 C 7.268096 9.521967 4.876205 3.507833 8.350113 23 C 7.187007 9.399075 5.083942 2.596179 8.171438 24 C 6.365356 8.529346 4.251003 3.510838 7.343802 25 C 5.534567 7.720383 2.869711 4.834515 6.643750 26 C 3.992323 4.266895 4.441661 11.393032 4.587099 27 C 4.337176 4.297059 5.230355 11.618142 4.655467 28 C 5.409029 4.840137 6.579272 12.950012 5.483285 29 C 6.104378 5.325981 7.232528 14.005824 6.175520 30 C 5.864753 5.297528 6.688167 13.827662 6.123249 31 C 4.876351 4.788330 5.350248 12.582652 5.378712 32 H 2.098565 2.150842 6.344188 9.674582 1.080385 33 H 3.230979 2.148501 6.123950 12.272600 3.147721 34 H 3.130893 4.877376 2.023055 8.196998 4.237152 35 H 5.105589 6.117026 3.321580 10.946899 6.145492 36 H 6.932604 8.954735 3.349820 7.703172 8.239664 37 H 6.911690 9.119109 4.066203 5.637296 8.128185 38 H 8.099687 10.338049 5.836171 3.483490 9.153912 39 H 6.624422 8.674198 4.894677 3.489134 7.477813 40 H 5.118965 7.192579 2.519456 5.651796 6.197624 41 H 4.123109 4.345937 5.001583 10.847174 4.440259 42 H 7.042426 6.034612 8.308231 15.017957 6.986536 43 H 6.661953 5.989374 7.432218 14.714604 6.902760 44 H 3.259389 3.979996 4.039778 10.911130 4.128402 45 H 2.504557 4.191965 2.723087 9.139594 3.742406 46 H 5.560771 6.838812 2.974291 9.622595 6.552442 47 H 6.609017 7.846258 3.468898 10.533236 7.683288 48 H 6.028167 6.827839 4.174224 11.317477 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331487 1.550320 0.000000 14 C 4.758564 2.549908 1.560318 0.000000 15 C 5.822704 3.914671 2.549686 1.534522 0.000000 16 C 5.430865 2.956594 2.519848 1.506411 2.483349 17 C 7.213135 4.763327 4.814477 3.913880 4.678570 18 C 6.663065 4.352670 4.273820 3.671171 4.347919 19 C 10.375020 8.932751 8.948894 8.928046 9.261668 20 C 7.379224 5.329549 5.293732 4.938770 5.480234 21 C 8.365620 6.359032 6.528090 6.144454 6.770240 22 C 9.247351 7.439752 7.599399 7.344421 7.884472 23 C 9.247074 7.634392 7.638519 7.541371 7.924495 24 C 8.364067 6.803398 6.618806 6.603728 6.863858 25 C 7.384372 5.606200 5.361130 5.240571 5.553001 26 C 3.205692 2.504700 1.524033 2.531523 3.010242 27 C 3.563761 3.561939 2.535709 3.626288 3.682859 28 C 4.199996 4.691986 3.806509 4.772753 4.695389 29 C 4.524831 5.047553 4.346576 5.123204 5.149156 30 C 4.242788 4.364586 3.842772 4.415540 4.690379 31 C 3.589833 3.090094 2.554055 3.111795 3.649895 32 H 3.129050 4.453272 5.177149 6.603831 7.549712 33 H 1.081621 2.862441 3.524219 4.819360 5.837305 34 H 4.268225 2.617541 1.931585 2.542245 3.114029 35 H 4.899233 2.769260 2.166084 1.093398 2.161027 36 H 8.139345 5.721725 5.872911 4.949940 5.678919 37 H 8.602126 6.501585 6.806668 6.302927 7.046975 38 H 10.085923 8.298526 8.558918 8.276395 8.866778 39 H 8.617439 7.270646 6.970668 7.085672 7.207291 40 H 6.830961 5.126504 4.649495 4.615091 4.773661 41 H 3.850610 3.808930 2.735909 3.877726 3.826511 42 H 5.347975 6.092032 5.429414 6.175788 6.119877 43 H 4.909747 5.041607 4.687471 5.084967 5.407192 44 H 2.750830 1.091679 2.187206 2.820510 4.242218 45 H 3.314892 1.091709 2.179466 2.760031 4.183188 46 H 5.977153 4.191802 2.764450 2.162653 1.091702 47 H 6.787792 4.714124 3.502572 2.171484 1.092275 48 H 5.787789 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722122 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265627 1.438717 2.791342 24 C 5.538580 4.937291 3.764351 2.456650 2.420234 25 C 4.154307 3.756812 2.486502 3.724373 1.399728 26 C 3.861527 6.237671 5.764882 10.338651 6.787229 27 C 4.890994 7.260244 6.598827 10.626966 7.436417 28 C 6.141497 8.544423 7.948744 11.976806 8.818224 29 C 6.575616 8.973487 8.566963 12.993199 9.585393 30 C 5.852705 8.172985 7.947437 12.766195 9.097029 31 C 4.503403 6.807091 6.584410 11.502310 7.754231 32 H 6.765165 7.987409 7.079928 8.921708 7.171891 33 H 5.695444 7.607676 7.195570 11.282169 8.062642 34 H 2.528594 4.285033 3.268252 7.144374 3.860614 35 H 2.120205 4.255055 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738426 2.724065 4.589789 2.159493 38 H 6.862801 5.072326 4.650898 2.670713 3.405995 39 H 6.184627 5.877630 4.636229 2.672975 3.405275 40 H 3.772194 4.022554 2.682771 4.600787 2.148847 41 H 4.930732 7.192729 6.354897 9.899633 7.007735 42 H 7.641416 10.040514 9.645604 14.019815 10.659513 43 H 6.483964 8.708279 8.626726 13.635178 9.850062 44 H 3.354171 5.081548 4.947951 9.821582 6.066607 45 H 2.562938 3.917229 3.497401 8.054349 4.422372 46 H 2.755919 4.794816 4.180331 8.563326 5.076350 47 H 2.696832 4.495053 4.398512 9.429377 5.584020 48 H 3.437351 5.711750 5.402550 10.237559 6.526030 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043977 9.095304 9.064664 7.974342 6.757394 27 C 8.753696 9.675564 9.449544 8.246401 7.150932 28 C 10.135481 11.061968 10.819598 9.598904 8.523073 29 C 10.860860 11.886317 11.773405 10.611632 9.455956 30 C 10.304110 11.426252 11.474094 10.408330 9.168028 31 C 8.939537 10.082263 10.184393 9.166565 7.897612 32 H 7.961472 8.409814 8.122326 7.342197 6.832983 33 H 9.074362 10.042607 10.102565 9.204841 8.143718 34 H 5.179025 6.061214 5.892631 4.777445 3.602344 35 H 6.795758 8.068048 8.396393 7.547401 6.171040 36 H 2.926237 4.245351 5.259350 5.274097 4.278193 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346648 9.153983 8.794086 7.535902 6.541441 42 H 11.940599 12.956675 12.818196 11.637401 10.501591 43 H 11.006195 12.180330 12.314503 11.298479 10.026341 44 H 7.009816 8.170425 8.493588 7.737324 6.503325 45 H 5.354464 6.448474 6.740272 6.029056 4.845172 46 H 6.433726 7.419221 7.289209 6.132036 4.900398 47 H 6.785124 7.937610 8.078448 7.110150 5.798191 48 H 7.830433 8.931643 8.923159 7.811627 6.529234 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559466 5.489744 6.288543 7.070899 7.125312 33 H 3.023659 3.474698 3.842803 3.850802 3.438824 34 H 3.200932 3.614590 5.000959 5.882758 5.640111 35 H 2.739619 4.020368 4.968546 5.018163 4.061894 36 H 7.288562 8.333956 9.611410 10.006652 9.159545 37 H 8.325752 9.173683 10.536572 11.145128 10.464843 38 H 10.067715 10.692662 12.078859 12.871393 12.364749 39 H 8.215998 8.306826 9.612528 10.720257 10.656623 40 H 5.950243 6.228663 7.581875 8.567256 8.372359 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970375 4.894576 4.944689 4.015153 45 H 3.456323 4.470865 5.686730 6.108037 5.410789 46 H 3.350498 3.703008 4.814116 5.530149 5.300860 47 H 4.011207 4.738126 5.668111 6.001973 5.446019 48 H 2.670070 3.182459 3.949118 4.294566 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418160 0.000000 33 H 2.992454 4.162024 0.000000 34 H 4.436630 4.862879 4.853625 0.000000 35 H 2.791647 7.124065 4.752215 3.541857 0.000000 36 H 7.798276 8.806789 8.537960 5.323979 5.198299 37 H 9.082767 8.425514 9.243032 5.706017 6.799970 38 H 11.007777 9.174147 10.884099 7.083650 8.937508 39 H 9.486288 7.381316 9.486265 5.055290 8.092460 40 H 7.157355 6.448674 7.553549 2.814674 5.629188 41 H 3.371398 5.128060 4.042745 3.179069 4.515192 42 H 3.388391 7.834769 4.611939 6.934997 6.025916 43 H 2.133654 7.924429 3.976071 6.558097 4.528856 44 H 2.785121 5.162856 2.717457 3.615221 2.595564 45 H 4.093634 4.587892 3.808338 2.507208 3.089909 46 H 4.294054 7.284428 6.152535 2.665251 3.062199 47 H 4.448210 8.523818 6.767980 3.942094 2.518464 48 H 3.120802 7.771677 5.644156 3.757216 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310826 0.000000 38 H 4.712561 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745751 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879644 10.194108 7.491472 5.571794 42 H 11.069003 12.228270 13.945848 11.707568 9.593784 43 H 9.642459 11.080598 13.085191 11.601524 9.275509 44 H 5.970071 7.005071 8.972226 8.267476 6.075602 45 H 4.825253 5.458174 7.269078 6.604327 4.537428 46 H 5.807180 6.869184 8.447695 6.360260 4.012953 47 H 5.387672 6.975017 8.873097 7.526480 5.129237 48 H 6.709973 8.108904 9.924249 8.078627 5.685061 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462863 5.941257 4.488307 0.000000 45 H 4.550866 7.162899 6.057593 1.779488 0.000000 46 H 3.532083 6.495016 6.137265 4.755938 4.368287 47 H 4.903759 6.924681 6.030562 4.929585 4.843699 48 H 3.521076 5.198982 4.637150 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242778154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000005 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000004467 -0.000002235 2 9 -0.000001314 -0.000001822 -0.000000525 3 9 0.000001927 0.000004435 0.000001590 4 8 0.000000753 0.000001120 0.000000477 5 7 -0.000003361 0.000001212 0.000001253 6 7 -0.000002512 0.000001537 0.000001754 7 7 -0.000004190 0.000002612 0.000002914 8 7 0.000000639 -0.000001354 -0.000001252 9 7 0.000001235 0.000001593 0.000000258 10 6 -0.000003635 0.000004019 0.000002843 11 6 -0.000003680 0.000002151 0.000002230 12 6 -0.000001888 -0.000000621 0.000000264 13 6 -0.000000363 0.000000146 0.000000206 14 6 0.000001249 -0.000001489 -0.000000818 15 6 0.000002765 -0.000001166 -0.000001323 16 6 0.000000311 -0.000002268 -0.000001392 17 6 -0.000000166 -0.000003787 -0.000001723 18 6 0.000000476 -0.000002331 -0.000001064 19 6 0.000001100 0.000000989 0.000000330 20 6 0.000000622 -0.000001434 -0.000000793 21 6 -0.000000098 -0.000002225 -0.000001058 22 6 0.000000068 -0.000001362 -0.000000805 23 6 0.000000994 0.000000131 -0.000000144 24 6 0.000001486 0.000000997 -0.000000076 25 6 0.000001585 0.000000099 -0.000000380 26 6 0.000000324 0.000000593 0.000000142 27 6 0.000001227 0.000002182 0.000000695 28 6 0.000000955 0.000002838 0.000000991 29 6 0.000000782 0.000001815 0.000000632 30 6 -0.000000168 0.000000180 0.000000155 31 6 -0.000000524 -0.000000355 -0.000000171 32 1 -0.000004125 0.000004195 0.000003324 33 1 -0.000003514 0.000001404 0.000001735 34 1 0.000000748 0.000000900 0.000000143 35 1 0.000000344 -0.000002521 -0.000001375 36 1 -0.000000236 -0.000004910 -0.000002236 37 1 -0.000000876 -0.000003367 -0.000001408 38 1 -0.000000528 -0.000002018 -0.000000814 39 1 0.000002390 0.000002129 0.000000347 40 1 0.000002056 0.000000755 -0.000000319 41 1 0.000001479 0.000003135 0.000001052 42 1 0.000000693 0.000002316 0.000000999 43 1 -0.000000823 -0.000000601 -0.000000036 44 1 -0.000002709 -0.000001251 0.000000087 45 1 -0.000002223 -0.000000785 0.000000347 46 1 0.000003520 -0.000000196 -0.000001175 47 1 0.000003579 -0.000002310 -0.000002225 48 1 0.000003188 -0.000000842 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000142 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 5.87D-11 DEPred=-2.71D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.22450010D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Quartic linear search produced a step of -0.83161. Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.375615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929935 6.648879 2 9 0 -2.037571 10.789934 2.893222 3 9 0 2.327137 9.578274 -0.075646 4 8 0 1.106922 8.410604 4.411574 5 7 0 1.141257 11.148677 5.065995 6 7 0 2.166198 10.869317 5.895506 7 7 0 2.746626 12.497978 4.439405 8 7 0 -0.478318 7.356339 6.487917 9 7 0 3.707268 4.247034 12.059642 10 6 0 3.101866 11.703102 5.483603 11 6 0 1.508012 12.114916 4.202005 12 6 0 -0.087015 10.386190 5.128828 13 6 0 -0.047948 9.169280 4.169091 14 6 0 -1.327989 8.296895 4.356262 15 6 0 -1.292870 7.067518 3.438571 16 6 0 -1.457408 7.851002 5.789336 17 6 0 -2.195850 7.247658 8.025647 18 6 0 -0.874416 7.014069 7.765971 19 6 0 2.936630 4.718688 11.336192 20 6 0 0.109128 6.433434 8.698340 21 6 0 -0.140609 6.390733 10.075611 22 6 0 0.781071 5.827106 10.943559 23 6 0 1.976455 5.303314 10.438314 24 6 0 2.241962 5.350209 9.066006 25 6 0 1.311252 5.912887 8.205220 26 6 0 0.046134 9.669477 2.732557 27 6 0 1.161512 9.374757 1.949901 28 6 0 1.245196 9.874592 0.659130 29 6 0 0.256636 10.669353 0.100954 30 6 0 -0.860708 10.970359 0.873270 31 6 0 -0.943756 10.468656 2.161020 32 1 0 4.072717 11.744259 5.955819 33 1 0 0.845888 12.498918 3.437782 34 1 0 1.017192 8.018951 5.297470 35 1 0 -2.197835 8.911692 4.109463 36 1 0 -2.752760 7.038221 8.926566 37 1 0 -1.053526 6.817903 10.477054 38 1 0 0.588002 5.797006 12.009902 39 1 0 3.171672 4.944644 8.683177 40 1 0 1.506365 5.947823 7.139669 41 1 0 1.959984 8.766591 2.354910 42 1 0 0.366799 11.039878 -0.911006 43 1 0 -1.666942 11.587379 0.494306 44 1 0 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6.238153 9.566615 5.032124 5.925687 18 C 2.540383 6.273259 8.849635 4.138598 5.333647 19 C 8.191569 11.527639 12.418418 8.057817 9.158793 20 C 3.985552 7.568805 9.580835 4.825055 6.040921 21 C 4.699343 8.633549 10.922372 6.141461 7.026910 22 C 6.073927 9.868249 11.742422 7.031890 7.936915 23 C 6.757824 10.155975 11.355246 6.836150 7.982959 24 C 6.292910 9.274065 10.072417 5.684898 7.129787 25 C 4.976891 7.950945 9.112619 4.546657 6.107137 26 C 5.236906 2.371300 3.619019 2.351410 2.971912 27 C 6.417843 3.623081 2.345834 2.644316 3.585700 28 C 7.574766 4.074994 1.341006 4.030287 4.588525 29 C 7.794419 3.615893 2.347044 4.940280 5.065958 30 C 6.857562 2.344731 3.605647 4.789937 4.649581 31 C 5.537854 1.354906 4.061304 3.675030 3.639861 32 H 8.034077 6.901149 6.642071 4.721640 3.120891 33 H 6.760390 3.395807 4.802961 4.210786 2.135760 34 H 4.205358 4.773923 5.746114 0.972757 3.140726 35 H 2.828368 2.243373 6.199584 3.356156 4.131415 36 H 2.455134 7.140595 10.644109 6.096371 6.852972 37 H 4.420621 8.617418 11.419633 6.632819 7.269954 38 H 6.775506 10.720859 12.782137 8.052003 8.784322 39 H 7.120268 9.737926 9.944885 5.875599 7.463016 40 H 4.914756 7.351043 8.118781 3.696938 5.610910 41 H 6.586722 4.512665 2.588674 2.254841 3.700626 42 H 8.827151 4.507285 2.583996 5.982535 6.027949 43 H 7.275873 2.555011 4.507107 5.755972 5.383194 44 H 4.111731 2.295062 6.112467 3.357627 2.080643 45 H 3.526766 3.830494 6.738976 2.718774 2.043214 46 H 4.207058 4.674924 5.559643 2.566785 5.119152 47 H 3.479390 4.404852 6.604566 3.910221 5.938444 48 H 4.615494 3.536426 4.889416 3.290633 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436827 6.405711 0.000000 9 N 9.177478 11.272486 7.630926 0.000000 10 C 1.319218 1.359549 5.720202 9.960108 0.000000 11 C 2.202878 1.318052 5.640474 11.335023 2.086254 12 C 2.428617 3.600622 3.343686 10.006099 3.468297 13 C 3.282236 4.354647 2.974715 10.029504 4.250826 14 C 4.603908 5.853077 2.480028 10.054713 5.700593 15 C 5.696960 6.841718 3.169452 10.357576 6.707049 16 C 4.717205 6.410196 1.300509 8.887024 5.976548 17 C 6.056515 8.053264 2.307886 7.753945 7.374195 18 C 5.254228 7.365545 1.381110 6.861773 6.557976 19 C 8.247719 10.398035 6.490365 1.157463 9.113843 20 C 5.635997 7.865979 2.466336 5.387514 6.860059 21 C 6.546171 8.797807 3.730683 4.830940 7.734433 22 C 7.268102 9.521973 4.876204 3.507834 8.350122 23 C 7.187037 9.399110 5.083941 2.596179 8.171475 24 C 6.365403 8.529404 4.251002 3.510837 7.343861 25 C 5.534610 7.720434 2.869711 4.834515 6.643801 26 C 3.992309 4.266897 4.441665 11.393038 4.587089 27 C 4.337153 4.297060 5.230358 11.618145 4.655450 28 C 5.409007 4.840137 6.579275 12.950015 5.483267 29 C 6.104362 5.325981 7.232531 14.005829 6.175506 30 C 5.864743 5.297527 6.688170 13.827668 6.123240 31 C 4.876344 4.788330 5.350251 12.582659 5.378705 32 H 2.098565 2.150842 6.344201 9.674637 1.080385 33 H 3.230979 2.148501 6.123966 12.272635 3.147721 34 H 3.130886 4.877388 2.023059 8.197001 4.237155 35 H 5.105589 6.117027 3.321582 10.946901 6.145492 36 H 6.932588 8.954710 3.349821 7.703172 8.239646 37 H 6.911669 9.119080 4.066201 5.637297 8.128161 38 H 8.099684 10.338042 5.836169 3.483492 9.153909 39 H 6.624487 8.674279 4.894677 3.489132 7.477894 40 H 5.119026 7.192650 2.519457 5.651796 6.197695 41 H 4.123081 4.345938 5.001587 10.847176 4.440238 42 H 7.042410 6.034611 8.308234 15.017962 6.986522 43 H 6.661947 5.989372 7.432220 14.714612 6.902754 44 H 3.259394 3.979991 4.039788 10.911152 4.128403 45 H 2.504566 4.191965 2.723101 9.139618 3.742412 46 H 5.560755 6.838820 2.974271 9.622561 6.552436 47 H 6.609008 7.846260 3.468886 10.533212 7.683283 48 H 6.028149 6.827840 4.174212 11.317451 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822714 3.914670 2.549685 1.534522 0.000000 16 C 5.430865 2.956590 2.519847 1.506411 2.483348 17 C 7.213114 4.763310 4.814471 3.913881 4.678577 18 C 6.663066 4.352668 4.273819 3.671170 4.347914 19 C 10.375054 8.932770 8.948900 8.928044 9.261646 20 C 7.379236 5.329556 5.293734 4.938768 5.480222 21 C 8.365612 6.359026 6.528085 6.144452 6.770233 22 C 9.247353 7.439753 7.599396 7.344418 7.884460 23 C 9.247102 7.634408 7.638525 7.541368 7.924475 24 C 8.364116 6.803426 6.618819 6.603726 6.863833 25 C 7.384416 5.606227 5.361143 5.240569 5.552978 26 C 3.205704 2.504700 1.524033 2.531523 3.010245 27 C 3.563777 3.561937 2.535709 3.626290 3.682864 28 C 4.200011 4.691985 3.806510 4.772755 4.695395 29 C 4.524844 5.047553 4.346576 5.123205 5.149162 30 C 4.242796 4.364587 3.842772 4.415540 4.690384 31 C 3.589841 3.090095 2.554055 3.111795 3.649898 32 H 3.129051 4.453272 5.177141 6.603826 7.549700 33 H 1.081621 2.862440 3.524237 4.819372 5.837328 34 H 4.268241 2.617544 1.931585 2.542243 3.114020 35 H 4.899236 2.769262 2.166084 1.093398 2.161027 36 H 8.139317 5.721705 5.872903 4.949941 5.678929 37 H 8.602096 6.501564 6.806655 6.302924 7.046974 38 H 10.085913 8.298520 8.558912 8.276392 8.866769 39 H 8.617509 7.270685 6.970686 7.085670 7.207261 40 H 6.831025 5.126543 4.649517 4.615089 4.773631 41 H 3.850626 3.808927 2.735910 3.877729 3.826516 42 H 5.347987 6.092032 5.429414 6.175789 6.119883 43 H 4.909752 5.041609 4.687472 5.084966 5.407196 44 H 2.750821 1.091679 2.187204 2.820509 4.242217 45 H 3.314889 1.091709 2.179467 2.760031 4.183186 46 H 5.977168 4.191800 2.764451 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787800 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237667 5.764882 10.338656 6.787231 27 C 4.890996 7.260242 6.598828 10.626970 7.436419 28 C 6.141498 8.544422 7.948745 11.976809 8.818226 29 C 6.575617 8.973485 8.566963 12.993204 9.585395 30 C 5.852704 8.172979 7.947436 12.766201 9.097031 31 C 4.503402 6.807085 6.584410 11.502317 7.754233 32 H 6.765164 7.987398 7.079934 8.921758 7.171911 33 H 5.695446 7.607654 7.195570 11.282201 8.062653 34 H 2.528594 4.285029 3.268251 7.144378 3.860616 35 H 2.120205 4.255057 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354899 9.899636 7.007738 42 H 7.641417 10.040511 9.645605 14.019820 10.659514 43 H 6.483962 8.708273 8.626725 13.635186 9.850063 44 H 3.354167 5.081531 4.947950 9.821603 6.066615 45 H 2.562935 3.917209 3.497400 8.054371 4.422381 46 H 2.755915 4.794817 4.180318 8.563294 5.076329 47 H 2.696835 4.495069 4.398510 9.429355 5.584010 48 H 3.437351 5.711758 5.402545 10.237535 6.526017 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095301 9.064668 7.974353 6.757405 27 C 8.753691 9.675560 9.449548 8.246412 7.150943 28 C 10.135475 11.061964 10.819601 9.598914 8.523083 29 C 10.860855 11.886314 11.773409 10.611642 9.455966 30 C 10.304106 11.426251 11.474099 10.408340 9.168038 31 C 8.939533 10.082262 10.184399 9.166576 7.897622 32 H 7.961473 8.409827 8.122367 7.342261 6.833037 33 H 9.074353 10.042608 10.102591 9.204888 8.143760 34 H 5.179018 6.061209 5.892635 4.777458 3.602358 35 H 6.795759 8.068050 8.396395 7.547402 6.171041 36 H 2.926240 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346641 9.153978 8.794088 7.535913 6.541453 42 H 11.940594 12.956672 12.818199 11.637411 10.501600 43 H 11.006191 12.180329 12.314508 11.298489 10.026350 44 H 7.009813 8.170429 8.493605 7.737351 6.503350 45 H 5.354459 6.448476 6.740292 6.029089 4.845204 46 H 6.433709 7.419199 7.289179 6.132001 4.900365 47 H 6.785123 7.937604 8.078429 7.110121 5.798165 48 H 7.830424 8.931630 8.923138 7.811600 6.529210 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489720 6.288517 7.070879 7.125299 33 H 3.023687 3.474736 3.842843 3.850837 3.438849 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968545 5.018161 4.061891 36 H 7.288557 8.333954 9.611408 10.006648 9.159539 37 H 8.325741 9.173671 10.536561 11.145117 10.464833 38 H 10.067709 10.692653 12.078850 12.871386 12.364744 39 H 8.216015 8.306843 9.612545 10.720273 10.656639 40 H 5.950262 6.228683 7.581893 8.567273 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894572 4.944686 4.015152 45 H 3.456324 4.470865 5.686731 6.108038 5.410790 46 H 3.350507 3.703021 4.814130 5.530162 5.300870 47 H 4.011208 4.738130 5.668114 6.001975 5.446019 48 H 2.670070 3.182459 3.949120 4.294571 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862877 4.853647 0.000000 35 H 2.791645 7.124064 4.752220 3.541857 0.000000 36 H 7.798269 8.806774 8.537929 5.323975 5.198300 37 H 9.082756 8.425492 9.243000 5.706004 6.799972 38 H 11.007772 9.174147 10.884087 7.083641 8.937510 39 H 9.486304 7.381404 9.486332 5.055309 8.092461 40 H 7.157371 6.448747 7.553611 2.814703 5.629188 41 H 3.371398 5.128030 4.042782 3.179070 4.515193 42 H 3.388392 7.834747 4.611972 6.934998 6.025914 43 H 2.133653 7.924419 3.976087 6.558098 4.528853 44 H 2.785120 5.162859 2.717442 3.615223 2.595566 45 H 4.093635 4.587900 3.808332 2.507214 3.089912 46 H 4.294062 7.284415 6.152564 2.665239 3.062199 47 H 4.448209 8.523810 6.767997 3.942089 2.518462 48 H 3.120807 7.771658 5.644182 3.757203 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879631 10.194098 7.491490 5.571816 42 H 11.068999 12.228259 13.945841 11.707584 9.593800 43 H 9.642451 11.080588 13.085187 11.601539 9.275522 44 H 5.970050 7.005054 8.972223 8.267513 6.075637 45 H 4.825228 5.458152 7.269073 6.604370 4.537473 46 H 5.807185 6.869174 8.447676 6.360219 4.012912 47 H 5.387692 6.975026 8.873095 7.526443 5.129199 48 H 6.709984 8.108902 9.924238 8.078594 5.685031 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941254 4.488306 0.000000 45 H 4.550866 7.162900 6.057593 1.779488 0.000000 46 H 3.532097 6.495030 6.137275 4.755937 4.368284 47 H 4.903764 6.924683 6.030561 4.929584 4.843699 48 H 3.521073 5.198987 4.637158 4.447562 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240872498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000009 0.000004 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000009 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2851 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 -0.000004408 -0.000002172 2 9 -0.000001280 -0.000001893 -0.000000575 3 9 0.000001891 0.000004388 0.000001580 4 8 0.000000702 0.000001323 0.000000427 5 7 -0.000002906 0.000001044 0.000001524 6 7 -0.000003062 0.000002087 0.000001887 7 7 -0.000004183 0.000003316 0.000002929 8 7 0.000000687 -0.000001222 -0.000001040 9 7 0.000001276 0.000001608 0.000000400 10 6 -0.000003768 0.000003214 0.000002714 11 6 -0.000003371 0.000001806 0.000001838 12 6 -0.000002076 -0.000000322 0.000000443 13 6 0.000000037 -0.000000005 -0.000000044 14 6 0.000000841 -0.000001636 -0.000000979 15 6 0.000002891 -0.000001224 -0.000001454 16 6 0.000000643 -0.000002270 -0.000001330 17 6 -0.000000017 -0.000003923 -0.000001892 18 6 0.000000488 -0.000002276 -0.000001167 19 6 0.000001055 0.000001028 0.000000145 20 6 0.000000629 -0.000001433 -0.000000863 21 6 -0.000000145 -0.000002262 -0.000001024 22 6 -0.000000015 -0.000001409 -0.000000703 23 6 0.000000990 0.000000124 -0.000000220 24 6 0.000001671 0.000000967 -0.000000051 25 6 0.000001536 0.000000211 -0.000000369 26 6 0.000000326 0.000000618 0.000000299 27 6 0.000001004 0.000002236 0.000000744 28 6 0.000001240 0.000002765 0.000001016 29 6 0.000000591 0.000001818 0.000000723 30 6 -0.000000241 0.000000257 0.000000113 31 6 -0.000000383 -0.000000319 0.000000018 32 1 -0.000004123 0.000004263 0.000003303 33 1 -0.000003587 0.000001323 0.000001703 34 1 0.000000771 0.000000851 0.000000185 35 1 0.000000340 -0.000002515 -0.000001298 36 1 -0.000000249 -0.000004921 -0.000002297 37 1 -0.000000882 -0.000003464 -0.000001411 38 1 -0.000000561 -0.000002063 -0.000000828 39 1 0.000002385 0.000002208 0.000000350 40 1 0.000002085 0.000000782 -0.000000249 41 1 0.000001493 0.000003051 0.000001034 42 1 0.000000700 0.000002331 0.000000929 43 1 -0.000000779 -0.000000574 -0.000000062 44 1 -0.000002658 -0.000001275 0.000000242 45 1 -0.000002177 -0.000000903 0.000000220 46 1 0.000003450 -0.000000199 -0.000001180 47 1 0.000003560 -0.000002304 -0.000002200 48 1 0.000003129 -0.000000804 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004921 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000034 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.55D-11 DEPred=-7.38D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.78698088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Quartic linear search produced a step of -0.30456. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 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0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 -0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 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0.00000 0.00000 0.00000 0.00384 D101 -3.10695 0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 -0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 -0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.006863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929915 6.648874 2 9 0 -2.037570 10.789937 2.893224 3 9 0 2.327139 9.578275 -0.075642 4 8 0 1.106918 8.410595 4.411571 5 7 0 1.141262 11.148668 5.065996 6 7 0 2.166203 10.869309 5.895508 7 7 0 2.746633 12.497968 4.439404 8 7 0 -0.478321 7.356340 6.487916 9 7 0 3.707277 4.247054 12.059643 10 6 0 3.101872 11.703093 5.483605 11 6 0 1.508019 12.114905 4.202004 12 6 0 -0.087011 10.386184 5.128831 13 6 0 -0.047950 9.169276 4.169091 14 6 0 -1.327995 8.296895 4.356261 15 6 0 -1.292885 7.067523 3.438564 16 6 0 -1.457413 7.850997 5.789334 17 6 0 -2.195856 7.247643 8.025642 18 6 0 -0.874420 7.014065 7.765969 19 6 0 2.936636 4.718706 11.336194 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140612 6.390731 10.075610 22 6 0 0.781070 5.827109 10.943559 23 6 0 1.976459 5.303327 10.438315 24 6 0 2.241968 5.350227 9.066007 25 6 0 1.311256 5.912899 8.205221 26 6 0 0.046133 9.669475 2.732558 27 6 0 1.161512 9.374755 1.949902 28 6 0 1.245198 9.874593 0.659133 29 6 0 0.256640 10.669358 0.100959 30 6 0 -0.860704 10.970364 0.873274 31 6 0 -0.943755 10.468658 2.161023 32 1 0 4.072722 11.744250 5.955821 33 1 0 0.845896 12.498905 3.437779 34 1 0 1.017190 8.018943 5.297468 35 1 0 -2.197839 8.911698 4.109468 36 1 0 -2.752766 7.038199 8.926560 37 1 0 -1.053533 6.817894 10.477052 38 1 0 0.587999 5.797006 12.009901 39 1 0 3.171682 4.944669 8.683179 40 1 0 1.506371 5.947838 7.139670 41 1 0 1.959981 8.766586 2.354911 42 1 0 0.366806 11.039886 -0.911001 43 1 0 -1.666936 11.587387 0.494310 44 1 0 -0.928737 11.038039 4.887284 45 1 0 -0.183390 10.043588 6.160901 46 1 0 -0.398671 6.477201 3.647644 47 1 0 -2.175090 6.444809 3.602904 48 1 0 -1.273752 7.373828 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810731 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670112 4.225453 4.794528 0.000000 5 N 5.451611 3.867118 5.505350 2.815404 0.000000 6 N 5.960524 5.166403 6.111244 3.060953 1.347826 7 N 7.639476 5.310051 5.393165 4.404096 2.188708 8 N 2.556190 5.209862 7.475821 2.817028 4.361956 9 N 9.345987 12.642619 13.326359 9.087901 10.155186 10 C 7.238164 5.827331 6.001690 3.996204 2.079849 11 C 6.595556 4.004953 5.040209 3.731851 1.347073 12 C 4.076954 2.994267 5.793736 2.417205 1.447061 13 C 4.023605 2.865828 4.881198 1.402895 2.477228 14 C 2.840363 2.976446 5.885890 2.438193 3.838432 15 C 3.720597 3.835143 5.635433 2.917128 5.022883 16 C 1.736436 4.166702 7.190568 2.964317 4.260395 17 C 1.717912 6.238158 9.566616 5.032125 5.925695 18 C 2.540383 6.273259 8.849634 4.138597 5.333645 19 C 8.191569 11.527633 12.418410 8.057811 9.158775 20 C 3.985553 7.568802 9.580831 4.825051 6.040912 21 C 4.699343 8.633547 10.922370 6.141460 7.026906 22 C 6.073927 9.868246 11.742417 7.031888 7.936906 23 C 6.757824 10.155970 11.355239 6.836144 7.982943 24 C 6.292910 9.274058 10.072408 5.684890 7.129766 25 C 4.976890 7.950940 9.112611 4.546649 6.107119 26 C 5.236911 2.371300 3.619019 2.351409 2.971910 27 C 6.417847 3.623081 2.345834 2.644314 3.585696 28 C 7.574770 4.074994 1.341005 4.030286 4.588519 29 C 7.794425 3.615893 2.347043 4.940279 5.065954 30 C 6.857569 2.344731 3.605647 4.789937 4.649578 31 C 5.537861 1.354906 4.061304 3.675030 3.639860 32 H 8.034094 6.901151 6.642067 4.721648 3.120891 33 H 6.760402 3.395804 4.802945 4.210782 2.135760 34 H 4.205362 4.773925 5.746112 0.972757 3.140725 35 H 2.828369 2.243372 6.199588 3.356156 4.131413 36 H 2.455134 7.140601 10.644110 6.096373 6.852983 37 H 4.420621 8.617419 11.419632 6.632821 7.269956 38 H 6.775506 10.720857 12.782134 8.052002 8.784316 39 H 7.120267 9.737918 9.944874 5.875588 7.462991 40 H 4.914756 7.351037 8.118772 3.696925 5.610887 41 H 6.586724 4.512665 2.588674 2.254838 3.700621 42 H 8.827157 4.507285 2.583996 5.982533 6.027944 43 H 7.275881 2.555011 4.507107 5.755971 5.383193 44 H 4.111743 2.295068 6.112469 3.357627 2.080643 45 H 3.526784 3.830500 6.738972 2.718772 2.043214 46 H 4.207054 4.674915 5.559636 2.566786 5.119152 47 H 3.479374 4.404849 6.604572 3.910221 5.938444 48 H 4.615485 3.536415 4.889426 3.290642 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405706 0.000000 9 N 9.177458 11.272464 7.630926 0.000000 10 C 1.319218 1.359549 5.720200 9.960086 0.000000 11 C 2.202878 1.318052 5.640468 11.335003 2.086254 12 C 2.428617 3.600622 3.343679 10.006083 3.468298 13 C 3.282240 4.354648 2.974711 10.029497 4.250830 14 C 4.603912 5.853077 2.480029 10.054714 5.700597 15 C 5.696968 6.841719 3.169460 10.357590 6.707055 16 C 4.717211 6.410199 1.300509 8.887024 5.976554 17 C 6.056525 8.053273 2.307887 7.753945 7.374206 18 C 5.254229 7.365544 1.381110 6.861773 6.557977 19 C 8.247700 10.398016 6.490366 1.157463 9.113823 20 C 5.635990 7.865971 2.466337 5.387514 6.860052 21 C 6.546168 8.797803 3.730683 4.830941 7.734430 22 C 7.268094 9.521965 4.876204 3.507835 8.350114 23 C 7.187020 9.399093 5.083942 2.596179 8.171458 24 C 6.365381 8.529381 4.251003 3.510836 7.343838 25 C 5.534592 7.720415 2.869712 4.834514 6.643782 26 C 3.992311 4.266895 4.441662 11.393030 4.587090 27 C 4.337153 4.297056 5.230356 11.618137 4.655449 28 C 5.409005 4.840130 6.579273 12.950006 5.483264 29 C 6.104360 5.325973 7.232529 14.005821 6.175502 30 C 5.864743 5.297522 6.688168 13.827660 6.123238 31 C 4.876345 4.788328 5.350248 12.582652 5.378705 32 H 2.098565 2.150842 6.344200 9.674614 1.080385 33 H 3.230979 2.148501 6.123958 12.272615 3.147721 34 H 3.130890 4.877388 2.023057 8.196995 4.237159 35 H 5.105589 6.117025 3.321580 10.946898 6.145492 36 H 6.932600 8.954721 3.349821 7.703172 8.239658 37 H 6.911673 9.119084 4.066202 5.637298 8.128166 38 H 8.099678 10.338037 5.836169 3.483493 9.153904 39 H 6.624459 8.674250 4.894677 3.489131 7.477864 40 H 5.119003 7.192627 2.519457 5.651795 6.197672 41 H 4.123081 4.345934 5.001584 10.847167 4.440238 42 H 7.042406 6.034602 8.308232 15.017953 6.986516 43 H 6.661946 5.989367 7.432219 14.714604 6.902751 44 H 3.259393 3.979992 4.039778 10.911134 4.128402 45 H 2.504564 4.191965 2.723091 9.139598 3.742410 46 H 5.560762 6.838819 2.974286 9.622583 6.552442 47 H 6.609014 7.846262 3.468892 10.533224 7.683288 48 H 6.028160 6.827844 4.174220 11.317467 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956592 2.519848 1.506411 2.483349 17 C 7.213122 4.763316 4.814473 3.913882 4.678577 18 C 6.663064 4.352665 4.273817 3.671170 4.347920 19 C 10.375036 8.932755 8.948893 8.928044 9.261660 20 C 7.379228 5.329546 5.293730 4.938769 5.480231 21 C 8.365608 6.359020 6.528083 6.144452 6.770241 22 C 9.247345 7.439743 7.599392 7.344419 7.884470 23 C 9.247086 7.634393 7.638518 7.541369 7.924488 24 C 8.364095 6.803408 6.618810 6.603726 6.863848 25 C 7.384398 5.606210 5.361135 5.240570 5.552992 26 C 3.205699 2.504700 1.524033 2.531524 3.010244 27 C 3.563769 3.561935 2.535709 3.626291 3.682866 28 C 4.200001 4.691983 3.806509 4.772757 4.695396 29 C 4.524834 5.047552 4.346576 5.123207 5.149161 30 C 4.242789 4.364588 3.842772 4.415540 4.690380 31 C 3.589837 3.090097 2.554055 3.111795 3.649894 32 H 3.129051 4.453273 5.177145 6.603831 7.549709 33 H 1.081621 2.862440 3.524232 4.819367 5.837319 34 H 4.268239 2.617542 1.931586 2.542246 3.114028 35 H 4.899232 2.769260 2.166084 1.093398 2.161026 36 H 8.139328 5.721713 5.872906 4.949942 5.678927 37 H 8.602099 6.501563 6.806656 6.302924 7.046979 38 H 10.085907 8.298512 8.558909 8.276393 8.866778 39 H 8.617482 7.270664 6.970676 7.085671 7.207278 40 H 6.831002 5.126524 4.649506 4.615091 4.773648 41 H 3.850618 3.808924 2.735909 3.877731 3.826521 42 H 5.347976 6.092031 5.429414 6.175791 6.119882 43 H 4.909746 5.041610 4.687472 5.084966 5.407191 44 H 2.750823 1.091679 2.187205 2.820507 4.242216 45 H 3.314890 1.091709 2.179466 2.760033 4.183188 46 H 5.977163 4.191800 2.764449 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787799 4.240592 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764880 10.338649 6.787227 27 C 4.890996 7.260244 6.598826 10.626963 7.436415 28 C 6.141499 8.544423 7.948743 11.976801 8.818222 29 C 6.575618 8.973488 8.566963 12.993196 9.585392 30 C 5.852705 8.172983 7.947436 12.766194 9.097028 31 C 4.503403 6.807089 6.584409 11.502311 7.754230 32 H 6.765171 7.987409 7.079936 8.921737 7.171905 33 H 5.695445 7.607661 7.195567 11.282183 8.062644 34 H 2.528596 4.285032 3.268251 7.144372 3.860612 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354897 9.899628 7.007733 42 H 7.641418 10.040514 9.645604 14.019812 10.659511 43 H 6.483964 8.708277 8.626725 13.635179 9.850061 44 H 3.354167 5.081534 4.947944 9.821585 6.066603 45 H 2.562939 3.917217 3.497395 8.054353 4.422369 46 H 2.755919 4.794823 4.180331 8.563316 5.076347 47 H 2.696832 4.495063 4.398513 9.429367 5.584017 48 H 3.437351 5.711756 5.402551 10.237551 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064662 7.974345 6.757398 27 C 8.753688 9.675556 9.449541 8.246404 7.150935 28 C 10.135473 11.061960 10.819595 9.598905 8.523076 29 C 10.860853 11.886311 11.773403 10.611634 9.455960 30 C 10.304104 11.426247 11.474093 10.408333 9.168031 31 C 8.939531 10.082258 10.184393 9.166569 7.897616 32 H 7.961471 8.409819 8.122350 7.342238 6.833019 33 H 9.074348 10.042599 10.102575 9.204867 8.143742 34 H 5.179017 6.061207 5.892629 4.777449 3.602349 35 H 6.795757 8.068047 8.396393 7.547400 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346639 9.153973 8.794081 7.535904 6.541444 42 H 11.940592 12.956668 12.818193 11.637403 10.501594 43 H 11.006189 12.180325 12.314503 11.298482 10.026344 44 H 7.009804 8.170416 8.493588 7.737333 6.503333 45 H 5.354451 6.448464 6.740274 6.029067 4.845183 46 H 6.433726 7.419218 7.289201 6.132024 4.900387 47 H 6.785128 7.937611 8.078440 7.110135 5.798178 48 H 7.830433 8.931641 8.923153 7.811617 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559454 5.489721 6.288514 7.070875 7.125298 33 H 3.023678 3.474723 3.842828 3.850822 3.438837 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739619 4.020371 4.968549 5.018165 4.061894 36 H 7.288560 8.333956 9.611410 10.006652 9.159544 37 H 8.325741 9.173671 10.536561 11.145117 10.464833 38 H 10.067706 10.692650 12.078847 12.871383 12.364741 39 H 8.216005 8.306833 9.612534 10.720263 10.656630 40 H 5.950253 6.228674 7.581885 8.567265 8.372366 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894575 4.944689 4.015156 45 H 3.456324 4.470862 5.686728 6.108037 5.410792 46 H 3.350499 3.703014 4.814122 5.530152 5.300859 47 H 4.011210 4.738134 5.668119 6.001978 5.446020 48 H 2.670072 3.182468 3.949127 4.294572 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862882 4.853643 0.000000 35 H 2.791646 7.124065 4.752214 3.541859 0.000000 36 H 7.798273 8.806787 8.537939 5.323977 5.198300 37 H 9.082757 8.425498 9.243002 5.706006 6.799969 38 H 11.007770 9.174143 10.884082 7.083640 8.937507 39 H 9.486296 7.381373 9.486306 5.055298 8.092460 40 H 7.157363 6.448724 7.553588 2.814690 5.629188 41 H 3.371398 5.128031 4.042770 3.179067 4.515196 42 H 3.388392 7.834742 4.611957 6.934997 6.025918 43 H 2.133653 7.924417 3.976078 6.558098 4.528855 44 H 2.785125 5.162858 2.717447 3.615222 2.595562 45 H 4.093637 4.587897 3.808334 2.507209 3.089912 46 H 4.294052 7.284424 6.152552 2.665248 3.062199 47 H 4.448209 8.523817 6.767991 3.942093 2.518465 48 H 3.120802 7.771671 5.644174 3.757215 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879631 10.194095 7.491479 5.571806 42 H 11.069003 12.228259 13.945838 11.707574 9.593792 43 H 9.642457 11.080589 13.085185 11.601530 9.275516 44 H 5.970055 7.005049 8.972212 8.267492 6.075619 45 H 4.825238 5.458151 7.269064 6.604346 4.537450 46 H 5.807189 6.869187 8.447694 6.360243 4.012936 47 H 5.387684 6.975027 8.873101 7.526460 5.129216 48 H 6.709981 8.108907 9.924248 8.078615 5.685049 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941257 4.488311 0.000000 45 H 4.550861 7.162899 6.057596 1.779488 0.000000 46 H 3.532093 6.495020 6.137264 4.755935 4.368286 47 H 4.903769 6.924687 6.030562 4.929583 4.843700 48 H 3.521087 5.198988 4.637149 4.447561 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243023784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000018 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3230 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 -0.000004269 -0.000002069 2 9 -0.000001122 -0.000001914 -0.000000562 3 9 0.000002031 0.000004321 0.000001487 4 8 0.000000794 0.000001318 0.000000367 5 7 -0.000002881 0.000001186 0.000001285 6 7 -0.000003055 0.000001969 0.000001984 7 7 -0.000004133 0.000003232 0.000002774 8 7 0.000000923 -0.000001465 -0.000000702 9 7 0.000001254 0.000001621 0.000000457 10 6 -0.000003774 0.000003272 0.000002712 11 6 -0.000003625 0.000001838 0.000002038 12 6 -0.000001998 -0.000000429 0.000000400 13 6 -0.000000038 -0.000000014 0.000000019 14 6 0.000000929 -0.000001570 -0.000001129 15 6 0.000002911 -0.000001184 -0.000001513 16 6 0.000000609 -0.000002151 -0.000001220 17 6 0.000000121 -0.000003936 -0.000001986 18 6 0.000000414 -0.000002271 -0.000001296 19 6 0.000001196 0.000000929 0.000000136 20 6 0.000000583 -0.000001430 -0.000000910 21 6 -0.000000154 -0.000002168 -0.000001097 22 6 0.000000014 -0.000001459 -0.000000677 23 6 0.000000868 0.000000190 -0.000000200 24 6 0.000001722 0.000000947 -0.000000084 25 6 0.000001448 0.000000163 -0.000000382 26 6 0.000000100 0.000000667 0.000000197 27 6 0.000001009 0.000002269 0.000000838 28 6 0.000001142 0.000002857 0.000001015 29 6 0.000000493 0.000001841 0.000000742 30 6 -0.000000269 0.000000207 0.000000256 31 6 -0.000000380 -0.000000327 -0.000000057 32 1 -0.000004101 0.000004255 0.000003352 33 1 -0.000003519 0.000001338 0.000001780 34 1 0.000000602 0.000000875 0.000000257 35 1 0.000000315 -0.000002518 -0.000001345 36 1 -0.000000238 -0.000004897 -0.000002361 37 1 -0.000000867 -0.000003448 -0.000001425 38 1 -0.000000547 -0.000002049 -0.000000832 39 1 0.000002382 0.000002201 0.000000364 40 1 0.000002087 0.000000784 -0.000000232 41 1 0.000001530 0.000003034 0.000001021 42 1 0.000000704 0.000002330 0.000000906 43 1 -0.000000741 -0.000000610 -0.000000057 44 1 -0.000002634 -0.000001300 0.000000149 45 1 -0.000002230 -0.000000871 0.000000258 46 1 0.000003510 -0.000000249 -0.000001133 47 1 0.000003527 -0.000002317 -0.000002208 48 1 0.000003150 -0.000000799 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004897 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000043 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -4.23D-11 DEPred=-4.01D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.45760328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16387 0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.339237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964111 7.929943 6.648881 2 9 0 -2.037572 10.789930 2.893219 3 9 0 2.327140 9.578276 -0.075645 4 8 0 1.106924 8.410605 4.411574 5 7 0 1.141253 11.148680 5.065995 6 7 0 2.166197 10.869322 5.895505 7 7 0 2.746619 12.497987 4.439405 8 7 0 -0.478317 7.356337 6.487916 9 7 0 3.707264 4.247020 12.059639 10 6 0 3.101861 11.703112 5.483603 11 6 0 1.508005 12.114921 4.202006 12 6 0 -0.087016 10.386189 5.128828 13 6 0 -0.047947 9.169280 4.169091 14 6 0 -1.327986 8.296893 4.356261 15 6 0 -1.292866 7.067516 3.438572 16 6 0 -1.457407 7.851002 5.789336 17 6 0 -2.195847 7.247667 8.025650 18 6 0 -0.874415 7.014072 7.765972 19 6 0 2.936626 4.718678 11.336191 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140605 6.390739 10.075613 22 6 0 0.781074 5.827109 10.943560 23 6 0 1.976453 5.303308 10.438314 24 6 0 2.241956 5.350197 9.066004 25 6 0 1.311248 5.912878 8.205219 26 6 0 0.046135 9.669476 2.732557 27 6 0 1.161515 9.374758 1.949901 28 6 0 1.245198 9.874592 0.659130 29 6 0 0.256637 10.669351 0.100953 30 6 0 -0.860708 10.970355 0.873268 31 6 0 -0.943756 10.468653 2.161019 32 1 0 4.072712 11.744270 5.955818 33 1 0 0.845880 12.498922 3.437783 34 1 0 1.017193 8.018951 5.297471 35 1 0 -2.197833 8.911689 4.109461 36 1 0 -2.752756 7.038235 8.926571 37 1 0 -1.053519 6.817917 10.477056 38 1 0 0.588007 5.797015 12.009903 39 1 0 3.171663 4.944625 8.683174 40 1 0 1.506358 5.947810 7.139667 41 1 0 1.959987 8.766594 2.354911 42 1 0 0.366800 11.039875 -0.911008 43 1 0 -1.666943 11.587373 0.494303 44 1 0 -0.928745 11.038041 4.887277 45 1 0 -0.183397 10.043596 6.160899 46 1 0 -0.398651 6.477198 3.647661 47 1 0 -2.175071 6.444800 3.602907 48 1 0 -1.273725 7.373815 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810717 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670108 4.225452 4.794530 0.000000 5 N 5.451589 3.867116 5.505357 2.815404 0.000000 6 N 5.960502 5.166400 6.111247 3.060947 1.347826 7 N 7.639453 5.310050 5.393176 4.404096 2.188708 8 N 2.556190 5.209865 7.475824 2.817032 4.361965 9 N 9.345987 12.642629 13.326370 9.087910 10.155214 10 C 7.238142 5.827329 6.001696 3.996200 2.079849 11 C 6.595534 4.004952 5.040223 3.731855 1.347073 12 C 4.076933 2.994265 5.793739 2.417205 1.447061 13 C 4.023597 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885888 2.438192 3.838431 15 C 3.720609 3.835149 5.635431 2.917125 5.022882 16 C 1.736436 4.166700 7.190568 2.964317 4.260391 17 C 1.717912 6.238150 9.566615 5.032123 5.925681 18 C 2.540383 6.273258 8.849636 4.138598 5.333646 19 C 8.191569 11.527642 12.418420 8.057819 9.158801 20 C 3.985552 7.568805 9.580836 4.825055 6.040923 21 C 4.699343 8.633547 10.922371 6.141459 7.026907 22 C 6.073927 9.868249 11.742421 7.031889 7.936915 23 C 6.757824 10.155977 11.355248 6.836151 7.982965 24 C 6.292910 9.274068 10.072420 5.684902 7.129798 25 C 4.976890 7.950948 9.112622 4.546661 6.107147 26 C 5.236904 2.371300 3.619019 2.351410 2.971912 27 C 6.417842 3.623081 2.345834 2.644316 3.585701 28 C 7.574765 4.074994 1.341006 4.030287 4.588525 29 C 7.794417 3.615893 2.347043 4.940281 5.065959 30 C 6.857559 2.344731 3.605647 4.789938 4.649581 31 C 5.537851 1.354906 4.061304 3.675031 3.639861 32 H 8.034072 6.901148 6.642070 4.721643 3.120891 33 H 6.760381 3.395806 4.802966 4.210789 2.135760 34 H 4.205356 4.773923 5.746114 0.972757 3.140729 35 H 2.828368 2.243372 6.199583 3.356156 4.131414 36 H 2.455134 7.140591 10.644109 6.096370 6.852964 37 H 4.420621 8.617415 11.419630 6.632815 7.269946 38 H 6.775506 10.720858 12.782135 8.052002 8.784319 39 H 7.120267 9.737931 9.944891 5.875605 7.463032 40 H 4.914755 7.351047 8.118786 3.696944 5.610924 41 H 6.586722 4.512665 2.588674 2.254841 3.700626 42 H 8.827150 4.507285 2.583996 5.982535 6.027950 43 H 7.275869 2.555011 4.507107 5.755972 5.383195 44 H 4.111720 2.295065 6.112470 3.357627 2.080643 45 H 3.526759 3.830497 6.738976 2.718772 2.043214 46 H 4.207063 4.674923 5.559643 2.566784 5.119152 47 H 3.479395 4.404852 6.604568 3.910220 5.938444 48 H 4.615497 3.536426 4.889418 3.290633 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436831 6.405714 0.000000 9 N 9.177490 11.272500 7.630926 0.000000 10 C 1.319218 1.359549 5.720207 9.960123 0.000000 11 C 2.202878 1.318052 5.640477 11.335034 2.086254 12 C 2.428617 3.600622 3.343687 10.006103 3.468298 13 C 3.282237 4.354648 2.974716 10.029507 4.250828 14 C 4.603909 5.853077 2.480028 10.054713 5.700594 15 C 5.696961 6.841719 3.169450 10.357572 6.707051 16 C 4.717205 6.410196 1.300509 8.887024 5.976549 17 C 6.056511 8.053258 2.307887 7.753945 7.374191 18 C 5.254229 7.365545 1.381110 6.861773 6.557977 19 C 8.247730 10.398048 6.490366 1.157463 9.113857 20 C 5.636001 7.865982 2.466336 5.387514 6.860063 21 C 6.546170 8.797805 3.730683 4.830941 7.734432 22 C 7.268104 9.521975 4.876204 3.507835 8.350125 23 C 7.187046 9.399120 5.083942 2.596179 8.171486 24 C 6.365418 8.529420 4.251002 3.510837 7.343878 25 C 5.534623 7.720447 2.869711 4.834515 6.643816 26 C 3.992310 4.266898 4.441665 11.393040 4.587090 27 C 4.337153 4.297062 5.230359 11.618147 4.655451 28 C 5.409007 4.840139 6.579276 12.950017 5.483268 29 C 6.104362 5.325981 7.232532 14.005832 6.175506 30 C 5.864744 5.297527 6.688170 13.827671 6.123240 31 C 4.876344 4.788330 5.350251 12.582662 5.378705 32 H 2.098565 2.150842 6.344207 9.674655 1.080385 33 H 3.230979 2.148501 6.123969 12.272644 3.147721 34 H 3.130890 4.877392 2.023060 8.197003 4.237160 35 H 5.105589 6.117025 3.321582 10.946901 6.145491 36 H 6.932582 8.954701 3.349821 7.703172 8.239639 37 H 6.911661 9.119072 4.066201 5.637298 8.128153 38 H 8.099682 10.338040 5.836169 3.483493 9.153908 39 H 6.624507 8.674302 4.894677 3.489131 7.477918 40 H 5.119044 7.192668 2.519457 5.651796 6.197715 41 H 4.123081 4.345940 5.001588 10.847178 4.440239 42 H 7.042409 6.034612 8.308234 15.017964 6.986522 43 H 6.661947 5.989372 7.432221 14.714615 6.902754 44 H 3.259394 3.979991 4.039787 10.911156 4.128403 45 H 2.504566 4.191965 2.723101 9.139621 3.742411 46 H 5.560755 6.838821 2.974270 9.622557 6.552438 47 H 6.609009 7.846261 3.468883 10.533205 7.683285 48 H 6.028151 6.827842 4.174210 11.317447 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822715 3.914669 2.549685 1.534522 0.000000 16 C 5.430864 2.956588 2.519847 1.506411 2.483349 17 C 7.213108 4.763304 4.814469 3.913882 4.678580 18 C 6.663065 4.352666 4.273819 3.671170 4.347914 19 C 10.375064 8.932774 8.948903 8.928044 9.261643 20 C 7.379238 5.329555 5.293734 4.938768 5.480220 21 C 8.365609 6.359023 6.528083 6.144451 6.770232 22 C 9.247354 7.439751 7.599396 7.344418 7.884458 23 C 9.247110 7.634411 7.638527 7.541368 7.924472 24 C 8.364129 6.803432 6.618822 6.603725 6.863829 25 C 7.384427 5.606232 5.361147 5.240569 5.552974 26 C 3.205705 2.504700 1.524034 2.531523 3.010246 27 C 3.563780 3.561937 2.535709 3.626290 3.682865 28 C 4.200014 4.691985 3.806510 4.772755 4.695396 29 C 4.524846 5.047554 4.346577 5.123205 5.149163 30 C 4.242797 4.364589 3.842772 4.415539 4.690384 31 C 3.589841 3.090096 2.554055 3.111794 3.649898 32 H 3.129051 4.453273 5.177142 6.603827 7.549702 33 H 1.081621 2.862440 3.524238 4.819371 5.837329 34 H 4.268244 2.617544 1.931585 2.542242 3.114018 35 H 4.899234 2.769261 2.166084 1.093398 2.161027 36 H 8.139308 5.721698 5.872901 4.949942 5.678933 37 H 8.602087 6.501557 6.806652 6.302923 7.046975 38 H 10.085910 8.298516 8.558910 8.276391 8.866768 39 H 8.617527 7.270694 6.970692 7.085670 7.207256 40 H 6.831040 5.126551 4.649522 4.615089 4.773626 41 H 3.850629 3.808927 2.735910 3.877730 3.826518 42 H 5.347989 6.092033 5.429415 6.175789 6.119883 43 H 4.909752 5.041610 4.687471 5.084965 5.407196 44 H 2.750821 1.091680 2.187204 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760031 4.183185 46 H 5.977169 4.191799 2.764451 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171484 1.092275 48 H 5.787802 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237666 5.764881 10.338659 6.787231 27 C 4.890996 7.260242 6.598828 10.626972 7.436419 28 C 6.141499 8.544421 7.948745 11.976811 8.818227 29 C 6.575617 8.973484 8.566963 12.993206 9.585396 30 C 5.852703 8.172977 7.947435 12.766204 9.097031 31 C 4.503401 6.807083 6.584409 11.502320 7.754233 32 H 6.765166 7.987395 7.079936 8.921774 7.171917 33 H 5.695444 7.607647 7.195569 11.282210 8.062654 34 H 2.528593 4.285028 3.268251 7.144380 3.860616 35 H 2.120205 4.255057 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877627 4.636229 2.672975 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930737 7.192730 6.354899 9.899638 7.007738 42 H 7.641417 10.040510 9.645605 14.019822 10.659515 43 H 6.483961 8.708270 8.626724 13.635188 9.850063 44 H 3.354163 5.081522 4.947945 9.821605 6.066612 45 H 2.562933 3.917201 3.497396 8.054374 4.422380 46 H 2.755916 4.794822 4.180319 8.563291 5.076329 47 H 2.696835 4.495072 4.398509 9.429348 5.584007 48 H 3.437352 5.711760 5.402545 10.237532 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095301 9.064670 7.974356 6.757409 27 C 8.753689 9.675559 9.449549 8.246416 7.150946 28 C 10.135474 11.061963 10.819603 9.598917 8.523086 29 C 10.860854 11.886314 11.773411 10.611646 9.455969 30 C 10.304104 11.426250 11.474101 10.408344 9.168040 31 C 8.939532 10.082262 10.184401 9.166579 7.897625 32 H 7.961473 8.409831 8.122381 7.342281 6.833054 33 H 9.074350 10.042607 10.102598 9.204899 8.143769 34 H 5.179017 6.061209 5.892636 4.777461 3.602362 35 H 6.795759 8.068050 8.396395 7.547402 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346640 9.153977 8.794090 7.535917 6.541456 42 H 11.940593 12.956671 12.818201 11.637414 10.501603 43 H 11.006189 12.180328 12.314510 11.298492 10.026352 44 H 7.009808 8.170425 8.493606 7.737356 6.503353 45 H 5.354454 6.448474 6.740294 6.029093 4.845207 46 H 6.433710 7.419198 7.289177 6.131996 4.900361 47 H 6.785122 7.937601 8.078424 7.110113 5.798157 48 H 7.830424 8.931629 8.923135 7.811596 6.529207 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559452 5.489720 6.288516 7.070878 7.125299 33 H 3.023690 3.474740 3.842847 3.850840 3.438851 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018161 4.061890 36 H 7.288555 8.333954 9.611407 10.006647 9.159536 37 H 8.325737 9.173668 10.536557 11.145114 10.464830 38 H 10.067708 10.692652 12.078849 12.871385 12.364742 39 H 8.216020 8.306849 9.612551 10.720279 10.656644 40 H 5.950267 6.228689 7.581899 8.567277 8.372378 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015155 45 H 3.456325 4.470865 5.686731 6.108039 5.410792 46 H 3.350506 3.703021 4.814130 5.530161 5.300869 47 H 4.011209 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182461 3.949122 4.294572 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992476 4.162024 0.000000 34 H 4.436631 4.862882 4.853651 0.000000 35 H 2.791644 7.124064 4.752218 3.541856 0.000000 36 H 7.798266 8.806768 8.537920 5.323974 5.198300 37 H 9.082753 8.425485 9.242992 5.706000 6.799971 38 H 11.007771 9.174147 10.884084 7.083640 8.937510 39 H 9.486310 7.381432 9.486348 5.055315 8.092462 40 H 7.157375 6.448769 7.553625 2.814711 5.629189 41 H 3.371398 5.128030 4.042786 3.179070 4.515193 42 H 3.388392 7.834746 4.611975 6.934998 6.025913 43 H 2.133653 7.924418 3.976088 6.558098 4.528851 44 H 2.785123 5.162859 2.717443 3.615223 2.595564 45 H 4.093636 4.587899 3.808332 2.507212 3.089913 46 H 4.294061 7.284417 6.152565 2.665237 3.062199 47 H 4.448210 8.523811 6.767998 3.942086 2.518463 48 H 3.120808 7.771661 5.644185 3.757202 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482345 0.000000 41 H 8.269455 8.879628 10.194096 7.491496 5.571823 42 H 11.068998 12.228256 13.945840 11.707589 9.593805 43 H 9.642448 11.080585 13.085186 11.601544 9.275526 44 H 5.970039 7.005045 8.972218 8.267521 6.075643 45 H 4.825220 5.458144 7.269069 6.604378 4.537480 46 H 5.807190 6.869176 8.447676 6.360213 4.012906 47 H 5.387697 6.975028 8.873094 7.526433 5.129189 48 H 6.709987 8.108903 9.924238 8.078590 5.685027 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488309 0.000000 45 H 4.550865 7.162901 6.057596 1.779488 0.000000 46 H 3.532097 6.495029 6.137273 4.755936 4.368282 47 H 4.903766 6.924684 6.030561 4.929583 4.843698 48 H 3.521076 5.198988 4.637157 4.447563 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239603196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000020 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2367. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2367. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000004311 -0.000002153 2 9 -0.000001246 -0.000001883 -0.000000563 3 9 0.000001906 0.000004368 0.000001578 4 8 0.000000727 0.000001368 0.000000346 5 7 -0.000002768 0.000001037 0.000001591 6 7 -0.000003188 0.000002171 0.000001848 7 7 -0.000004157 0.000003582 0.000002933 8 7 0.000000705 -0.000001124 -0.000000926 9 7 0.000001309 0.000001627 0.000000458 10 6 -0.000003816 0.000002951 0.000002672 11 6 -0.000003359 0.000001680 0.000001737 12 6 -0.000002128 -0.000000210 0.000000577 13 6 0.000000126 -0.000000049 -0.000000048 14 6 0.000000700 -0.000001551 -0.000001031 15 6 0.000002948 -0.000001264 -0.000001484 16 6 0.000000743 -0.000002419 -0.000001352 17 6 -0.000000005 -0.000004055 -0.000001986 18 6 0.000000534 -0.000002213 -0.000001214 19 6 0.000000888 0.000001100 -0.000000079 20 6 0.000000620 -0.000001444 -0.000000908 21 6 -0.000000146 -0.000002276 -0.000000940 22 6 0.000000117 -0.000001509 -0.000000701 23 6 0.000001012 0.000000137 -0.000000189 24 6 0.000001738 0.000000957 0.000000117 25 6 0.000001538 0.000000187 -0.000000359 26 6 0.000000309 0.000000617 0.000000365 27 6 0.000000953 0.000002268 0.000000775 28 6 0.000001274 0.000002758 0.000000972 29 6 0.000000527 0.000001819 0.000000798 30 6 -0.000000255 0.000000276 0.000000108 31 6 -0.000000372 -0.000000327 0.000000006 32 1 -0.000004114 0.000004278 0.000003308 33 1 -0.000003591 0.000001297 0.000001709 34 1 0.000000775 0.000000825 0.000000228 35 1 0.000000311 -0.000002545 -0.000001293 36 1 -0.000000272 -0.000004943 -0.000002302 37 1 -0.000000899 -0.000003490 -0.000001423 38 1 -0.000000582 -0.000002070 -0.000000878 39 1 0.000002355 0.000002263 0.000000351 40 1 0.000002096 0.000000806 -0.000000238 41 1 0.000001511 0.000003016 0.000001033 42 1 0.000000711 0.000002346 0.000000916 43 1 -0.000000748 -0.000000564 -0.000000061 44 1 -0.000002608 -0.000001315 0.000000219 45 1 -0.000002210 -0.000000874 0.000000173 46 1 0.000003437 -0.000000212 -0.000001168 47 1 0.000003543 -0.000002305 -0.000002196 48 1 0.000003117 -0.000000784 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004943 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000089 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.50D-11 DEPred=-7.34D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.55179843D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 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D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.471302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964137 7.929876 6.648861 2 9 0 -2.037565 10.789952 2.893235 3 9 0 2.327126 9.578269 -0.075648 4 8 0 1.106912 8.410585 4.411564 5 7 0 1.141278 11.148654 5.065995 6 7 0 2.166215 10.869291 5.895510 7 7 0 2.746659 12.497939 4.439401 8 7 0 -0.478323 7.356349 6.487918 9 7 0 3.707289 4.247104 12.059658 10 6 0 3.101891 11.703065 5.483603 11 6 0 1.508044 12.114882 4.201998 12 6 0 -0.087002 10.386180 5.128834 13 6 0 -0.047953 9.169273 4.169091 14 6 0 -1.328002 8.296901 4.356262 15 6 0 -1.292907 7.067534 3.438557 16 6 0 -1.457418 7.850993 5.789333 17 6 0 -2.195868 7.247602 8.025628 18 6 0 -0.874425 7.014054 7.765965 19 6 0 2.936646 4.718744 11.336204 20 6 0 0.109126 6.433437 8.698338 21 6 0 -0.140628 6.390710 10.075607 22 6 0 0.781059 5.827100 10.943559 23 6 0 1.976465 5.303352 10.438322 24 6 0 2.241988 5.350272 9.066018 25 6 0 1.311272 5.912933 8.205227 26 6 0 0.046129 9.669477 2.732560 27 6 0 1.161503 9.374751 1.949899 28 6 0 1.245189 9.874592 0.659131 29 6 0 0.256636 10.669367 0.100963 30 6 0 -0.860703 10.970379 0.873283 31 6 0 -0.943754 10.468669 2.161030 32 1 0 4.072741 11.744217 5.955821 33 1 0 0.845924 12.498883 3.437770 34 1 0 1.017187 8.018937 5.297464 35 1 0 -2.197843 8.911712 4.109477 36 1 0 -2.752783 7.038139 8.926539 37 1 0 -1.053563 6.817846 10.477043 38 1 0 0.587976 5.796980 12.009898 39 1 0 3.171716 4.944741 8.683195 40 1 0 1.506398 5.947888 7.139679 41 1 0 1.959969 8.766574 2.354903 42 1 0 0.366801 11.039897 -0.910995 43 1 0 -1.666932 11.587409 0.494324 44 1 0 -0.928724 11.038042 4.887292 45 1 0 -0.183380 10.043582 6.160903 46 1 0 -0.398695 6.477205 3.647626 47 1 0 -2.175115 6.444825 3.602898 48 1 0 -1.273780 7.373847 2.390217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810748 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670120 4.225452 4.794526 0.000000 5 N 5.451644 3.867117 5.505346 2.815400 0.000000 6 N 5.960554 5.166402 6.111248 3.060956 1.347826 7 N 7.639510 5.310052 5.393158 4.404090 2.188708 8 N 2.556190 5.209857 7.475819 2.817025 4.361943 9 N 9.345987 12.642608 13.326359 9.087898 10.155153 10 C 7.238195 5.827331 6.001691 3.996202 2.079849 11 C 6.595591 4.004952 5.040194 3.731842 1.347073 12 C 4.076986 2.994266 5.793735 2.417205 1.447062 13 C 4.023617 2.865827 4.881197 1.402894 2.477227 14 C 2.840361 2.976446 5.885889 2.438194 3.838432 15 C 3.720577 3.835139 5.635429 2.917132 5.022882 16 C 1.736437 4.166705 7.190567 2.964317 4.260399 17 C 1.717912 6.238169 9.566617 5.032131 5.925721 18 C 2.540383 6.273261 8.849634 4.138599 5.333649 19 C 8.191569 11.527622 12.418409 8.057807 9.158745 20 C 3.985553 7.568800 9.580831 4.825052 6.040904 21 C 4.699343 8.633549 10.922377 6.141468 7.026914 22 C 6.073927 9.868245 11.742424 7.031894 7.936904 23 C 6.757825 10.155962 11.355239 6.836142 7.982919 24 C 6.292912 9.274046 10.072401 5.684879 7.129724 25 C 4.976892 7.950930 9.112603 4.546637 6.107082 26 C 5.236920 2.371300 3.619019 2.351409 2.971907 27 C 6.417851 3.623081 2.345834 2.644313 3.585693 28 C 7.574775 4.074995 1.341005 4.030284 4.588516 29 C 7.794431 3.615893 2.347044 4.940278 5.065950 30 C 6.857579 2.344731 3.605648 4.789936 4.649574 31 C 5.537874 1.354906 4.061305 3.675029 3.639857 32 H 8.034124 6.901151 6.642072 4.721649 3.120891 33 H 6.760436 3.395802 4.802921 4.210768 2.135760 34 H 4.205371 4.773924 5.746111 0.972758 3.140717 35 H 2.828370 2.243373 6.199590 3.356157 4.131412 36 H 2.455134 7.140616 10.644111 6.096380 6.853017 37 H 4.420620 8.617426 11.419645 6.632835 7.269984 38 H 6.775505 10.720857 12.782144 8.052012 8.784324 39 H 7.120269 9.737902 9.944860 5.875569 7.462931 40 H 4.914759 7.351023 8.118756 3.696901 5.610833 41 H 6.586726 4.512665 2.588674 2.254837 3.700619 42 H 8.827163 4.507285 2.583996 5.982532 6.027940 43 H 7.275893 2.555012 4.507107 5.755971 5.383189 44 H 4.111780 2.295068 6.112468 3.357627 2.080643 45 H 3.526821 3.830499 6.738971 2.718771 2.043214 46 H 4.207037 4.674910 5.559628 2.566790 5.119152 47 H 3.479342 4.404847 6.604570 3.910224 5.938444 48 H 4.615466 3.536407 4.889427 3.290649 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436810 6.405691 0.000000 9 N 9.177418 11.272419 7.630927 0.000000 10 C 1.319218 1.359549 5.720184 9.960038 0.000000 11 C 2.202877 1.318052 5.640454 11.334966 2.086253 12 C 2.428616 3.600623 3.343668 10.006060 3.468297 13 C 3.282243 4.354646 2.974705 10.029489 4.250830 14 C 4.603914 5.853077 2.480031 10.054717 5.700597 15 C 5.696973 6.841717 3.169474 10.357615 6.707057 16 C 4.717214 6.410202 1.300509 8.887025 5.976556 17 C 6.056550 8.053301 2.307886 7.753945 7.374231 18 C 5.254231 7.365547 1.381111 6.861773 6.557978 19 C 8.247663 10.397975 6.490366 1.157463 9.113780 20 C 5.635979 7.865960 2.466337 5.387514 6.860039 21 C 6.546176 8.797812 3.730684 4.830939 7.734438 22 C 7.268091 9.521962 4.876205 3.507833 8.350110 23 C 7.186990 9.399061 5.083942 2.596179 8.171423 24 C 6.365330 8.529327 4.251003 3.510837 7.343779 25 C 5.534547 7.720369 2.869712 4.834514 6.643732 26 C 3.992314 4.266892 4.441658 11.393024 4.587090 27 C 4.337158 4.297051 5.230353 11.618134 4.655450 28 C 5.409008 4.840124 6.579271 12.950003 5.483264 29 C 6.104362 5.325968 7.232527 14.005815 6.175502 30 C 5.864743 5.297518 6.688165 13.827653 6.123237 31 C 4.876345 4.788325 5.350245 12.582644 5.378705 32 H 2.098565 2.150842 6.344185 9.674559 1.080385 33 H 3.230979 2.148502 6.123944 12.272580 3.147721 34 H 3.130885 4.877377 2.023055 8.196991 4.237149 35 H 5.105588 6.117025 3.321579 10.946896 6.145491 36 H 6.932633 8.954758 3.349820 7.703171 8.239693 37 H 6.911702 9.119116 4.066203 5.637296 8.128198 38 H 8.099686 10.338046 5.836170 3.483491 9.153913 39 H 6.624388 8.674173 4.894678 3.489132 7.477780 40 H 5.118938 7.192561 2.519458 5.651795 6.197600 41 H 4.123088 4.345929 5.001581 10.847166 4.440240 42 H 7.042408 6.034596 8.308230 15.017948 6.986516 43 H 6.661946 5.989365 7.432216 14.714595 6.902750 44 H 3.259391 3.979994 4.039769 10.911110 4.128401 45 H 2.504560 4.191965 2.723077 9.139572 3.742408 46 H 5.560769 6.838816 2.974306 9.622617 6.552443 47 H 6.609017 7.846260 3.468908 10.533255 7.683289 48 H 6.028165 6.827841 4.174233 11.317494 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331489 1.550320 0.000000 14 C 4.758565 2.549909 1.560319 0.000000 15 C 5.822705 3.914671 2.549686 1.534522 0.000000 16 C 5.430870 2.956597 2.519849 1.506411 2.483349 17 C 7.213150 4.763339 4.814482 3.913881 4.678566 18 C 6.663067 4.352669 4.273819 3.671172 4.347925 19 C 10.375002 8.932733 8.948886 8.928047 9.261683 20 C 7.379219 5.329541 5.293728 4.938771 5.480244 21 C 8.365617 6.359026 6.528088 6.144455 6.770249 22 C 9.247343 7.439742 7.599394 7.344422 7.884482 23 C 9.247059 7.634376 7.638512 7.541372 7.924509 24 C 8.364049 6.803380 6.618798 6.603730 6.863875 25 C 7.384358 5.606184 5.361123 5.240573 5.553017 26 C 3.205690 2.504699 1.524033 2.531524 3.010242 27 C 3.563756 3.561935 2.535708 3.626290 3.682863 28 C 4.199988 4.691982 3.806509 4.772756 4.695393 29 C 4.524823 5.047550 4.346576 5.123206 5.149157 30 C 4.242781 4.364586 3.842772 4.415540 4.690376 31 C 3.589830 3.090095 2.554055 3.111795 3.649891 32 H 3.129050 4.453272 5.177147 6.603832 7.549712 33 H 1.081621 2.862440 3.524223 4.819361 5.837307 34 H 4.268226 2.617538 1.931585 2.542250 3.114039 35 H 4.899231 2.769259 2.166085 1.093398 2.161026 36 H 8.139364 5.721741 5.872917 4.949940 5.678913 37 H 8.602129 6.501583 6.806667 6.302926 7.046980 38 H 10.085917 8.298517 8.558915 8.276395 8.866787 39 H 8.617416 7.270624 6.970658 7.085674 7.207311 40 H 6.830944 5.126486 4.649486 4.615094 4.773680 41 H 3.850606 3.808925 2.735908 3.877730 3.826519 42 H 5.347965 6.092029 5.429414 6.175791 6.119878 43 H 4.909740 5.041609 4.687472 5.084967 5.407188 44 H 2.750827 1.091679 2.187206 2.820509 4.242216 45 H 3.314892 1.091709 2.179466 2.760034 4.183191 46 H 5.977155 4.191802 2.764448 2.162653 1.091702 47 H 6.787793 4.714125 3.502572 2.171484 1.092275 48 H 5.787790 4.240592 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455439 2.420775 23 C 6.316260 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456649 2.420234 25 C 4.154307 3.756811 2.486502 3.724372 1.399728 26 C 3.861528 6.237676 5.764881 10.338643 6.787226 27 C 4.890995 7.260247 6.598827 10.626959 7.436414 28 C 6.141499 8.544427 7.948744 11.976798 8.818222 29 C 6.575619 8.973492 8.566963 12.993191 9.585391 30 C 5.852707 8.172990 7.947437 12.766187 9.097027 31 C 4.503405 6.807097 6.584411 11.502302 7.754228 32 H 6.765173 7.987434 7.079937 8.921687 7.171891 33 H 5.695446 7.607686 7.195570 11.282152 8.062635 34 H 2.528598 4.285039 3.268254 7.144367 3.860613 35 H 2.120204 4.255056 4.326944 9.806607 5.702771 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724066 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672974 3.405275 40 H 3.772194 4.022553 2.682771 4.600786 2.148847 41 H 4.930733 7.192731 6.354896 9.899626 7.007733 42 H 7.641419 10.040518 9.645605 14.019807 10.659511 43 H 6.483967 8.708286 8.626727 13.635171 9.850059 44 H 3.354173 5.081560 4.947948 9.821563 6.066597 45 H 2.562945 3.917246 3.497400 8.054329 4.422362 46 H 2.755920 4.794814 4.180340 8.563348 5.076366 47 H 2.696830 4.495044 4.398516 9.429394 5.584030 48 H 3.437351 5.711746 5.402555 10.237576 6.526040 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095300 9.064657 7.974334 6.757388 27 C 8.753694 9.675561 9.449538 8.246394 7.150926 28 C 10.135479 11.061965 10.819592 9.598897 8.523067 29 C 10.860858 11.886313 11.773399 10.611625 9.455951 30 C 10.304108 11.426248 11.474088 10.408323 9.168023 31 C 8.939535 10.082259 10.184387 9.166558 7.897607 32 H 7.961479 8.409814 8.122310 7.342173 6.832965 33 H 9.074356 10.042597 10.102550 9.204825 8.143705 34 H 5.179025 6.061212 5.892626 4.777437 3.602336 35 H 6.795755 8.068045 8.396391 7.547400 6.171040 36 H 2.926239 4.245353 5.259350 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153980 8.794080 7.535895 6.541434 42 H 11.940597 12.956671 12.818189 11.637394 10.501586 43 H 11.006193 12.180326 12.314497 11.298472 10.026336 44 H 7.009808 8.170413 8.493571 7.737305 6.503309 45 H 5.354457 6.448462 6.740254 6.029035 4.845153 46 H 6.433740 7.419238 7.289230 6.132059 4.900420 47 H 6.785132 7.937622 8.078465 7.110170 5.798210 48 H 7.830441 8.931654 8.923174 7.811645 6.529250 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489725 6.288518 7.070878 7.125299 33 H 3.023662 3.474701 3.842805 3.850801 3.438822 34 H 3.200932 3.614588 5.000957 5.882757 5.640111 35 H 2.739621 4.020372 4.968551 5.018168 4.061897 36 H 7.288568 8.333960 9.611414 10.006658 9.159553 37 H 8.325752 9.173683 10.536572 11.145128 10.464843 38 H 10.067712 10.692659 12.078856 12.871389 12.364745 39 H 8.215989 8.306817 9.612520 10.720248 10.656615 40 H 5.950236 6.228656 7.581869 8.567251 8.372353 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015155 45 H 3.456323 4.470861 5.686727 6.108035 5.410790 46 H 3.350494 3.703007 4.814114 5.530144 5.300853 47 H 4.011209 4.738132 5.668117 6.001976 5.446018 48 H 2.670071 3.182468 3.949126 4.294567 3.925145 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992454 4.162024 0.000000 34 H 4.436630 4.862875 4.853628 0.000000 35 H 2.791649 7.124064 4.752211 3.541861 0.000000 36 H 7.798284 8.806821 8.537974 5.323985 5.198299 37 H 9.082766 8.425531 9.243030 5.706020 6.799966 38 H 11.007773 9.174151 10.884090 7.083649 8.937505 39 H 9.486279 7.381279 9.486245 5.055279 8.092460 40 H 7.157349 6.448648 7.553535 2.814663 5.629189 41 H 3.371398 5.128038 4.042750 3.179067 4.515197 42 H 3.388391 7.834745 4.611937 6.934996 6.025921 43 H 2.133654 7.924417 3.976067 6.558098 4.528859 44 H 2.785124 5.162856 2.717452 3.615219 2.595562 45 H 4.093635 4.587894 3.808336 2.507204 3.089910 46 H 4.294047 7.284429 6.152537 2.665262 3.062199 47 H 4.448208 8.523819 6.767981 3.942103 2.518466 48 H 3.120796 7.771676 5.644157 3.757228 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482343 0.000000 41 H 8.269457 8.879644 10.194105 7.491462 5.571786 42 H 11.069009 12.228269 13.945845 11.707560 9.593779 43 H 9.642468 11.080598 13.085188 11.601516 9.275504 44 H 5.970087 7.005067 8.972215 8.267455 6.075585 45 H 4.825273 5.458174 7.269069 6.604302 4.537407 46 H 5.807177 6.869194 8.447711 6.360285 4.012977 47 H 5.387659 6.975019 8.873107 7.526504 5.129259 48 H 6.709967 8.108908 9.924259 8.078648 5.685080 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941256 4.488310 0.000000 45 H 4.550860 7.162897 6.057595 1.779487 0.000000 46 H 3.532086 6.495011 6.137257 4.755937 4.368291 47 H 4.903767 6.924685 6.030561 4.929585 4.843702 48 H 3.521090 5.198984 4.637142 4.447559 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723255 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2245146468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000038 -0.000019 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2201. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000004559 -0.000002168 2 9 -0.000001168 -0.000001853 -0.000000514 3 9 0.000001993 0.000004356 0.000001463 4 8 0.000000703 0.000001023 0.000000637 5 7 -0.000003080 0.000001283 0.000001176 6 7 -0.000002621 0.000001742 0.000001873 7 7 -0.000003927 0.000002372 0.000002413 8 7 0.000000759 -0.000001501 -0.000000928 9 7 0.000001139 0.000001691 0.000000228 10 6 -0.000003839 0.000003973 0.000003178 11 6 -0.000004062 0.000002201 0.000002570 12 6 -0.000001811 -0.000000794 0.000000125 13 6 -0.000000423 0.000000247 0.000000132 14 6 0.000001510 -0.000001523 -0.000000958 15 6 0.000002860 -0.000001123 -0.000001335 16 6 0.000000414 -0.000002070 -0.000001137 17 6 0.000000041 -0.000003749 -0.000001714 18 6 0.000000378 -0.000002360 -0.000001343 19 6 0.000001380 0.000000791 0.000000543 20 6 0.000000608 -0.000001427 -0.000000813 21 6 -0.000000100 -0.000002240 -0.000001244 22 6 0.000000010 -0.000001401 -0.000000853 23 6 0.000000886 0.000000185 -0.000000205 24 6 0.000001471 0.000001082 -0.000000165 25 6 0.000001495 0.000000163 -0.000000349 26 6 0.000000119 0.000000601 0.000000002 27 6 0.000001221 0.000002123 0.000000735 28 6 0.000000907 0.000002883 0.000001138 29 6 0.000000779 0.000001884 0.000000525 30 6 -0.000000202 0.000000179 0.000000316 31 6 -0.000000531 -0.000000369 -0.000000136 32 1 -0.000004069 0.000004237 0.000003328 33 1 -0.000003452 0.000001452 0.000001711 34 1 0.000000616 0.000000955 0.000000097 35 1 0.000000297 -0.000002468 -0.000001413 36 1 -0.000000217 -0.000004892 -0.000002325 37 1 -0.000000901 -0.000003407 -0.000001407 38 1 -0.000000534 -0.000002056 -0.000000788 39 1 0.000002423 0.000002166 0.000000371 40 1 0.000002067 0.000000786 -0.000000278 41 1 0.000001464 0.000003135 0.000001002 42 1 0.000000684 0.000002307 0.000000975 43 1 -0.000000804 -0.000000608 -0.000000044 44 1 -0.000002756 -0.000001239 0.000000041 45 1 -0.000002188 -0.000000797 0.000000355 46 1 0.000003502 -0.000000182 -0.000001181 47 1 0.000003507 -0.000002352 -0.000002211 48 1 0.000003206 -0.000000846 -0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000674 RMS 0.000000113 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 4.14D-11 DEPred=-4.47D-11 R=-9.26D-01 Trust test=-9.26D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.95695622D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584584D-03 Quartic linear search produced a step of -0.77281. Iteration 1 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 0.00000 -0.00000 1.90550 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0.00000 -0.00000 0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.537531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929935 6.648877 2 9 0 -2.037571 10.789938 2.893226 3 9 0 2.327131 9.578276 -0.075650 4 8 0 1.106923 8.410603 4.411570 5 7 0 1.141259 11.148673 5.065995 6 7 0 2.166200 10.869313 5.895506 7 7 0 2.746630 12.497972 4.439402 8 7 0 -0.478318 7.356337 6.487916 9 7 0 3.707268 4.247041 12.059645 10 6 0 3.101869 11.703097 5.483602 11 6 0 1.508015 12.114910 4.202003 12 6 0 -0.087014 10.386187 5.128829 13 6 0 -0.047948 9.169279 4.169090 14 6 0 -1.327988 8.296892 4.356260 15 6 0 -1.292868 7.067515 3.438570 16 6 0 -1.457408 7.851000 5.789335 17 6 0 -2.195851 7.247658 8.025645 18 6 0 -0.874417 7.014069 7.765971 19 6 0 2.936629 4.718694 11.336195 20 6 0 0.109128 6.433435 8.698340 21 6 0 -0.140613 6.390730 10.075611 22 6 0 0.781067 5.827104 10.943560 23 6 0 1.976454 5.303318 10.438317 24 6 0 2.241964 5.350217 9.066009 25 6 0 1.311254 5.912893 8.205222 26 6 0 0.046132 9.669478 2.732557 27 6 0 1.161509 9.374757 1.949898 28 6 0 1.245192 9.874594 0.659128 29 6 0 0.256633 10.669358 0.100956 30 6 0 -0.860709 10.970365 0.873274 31 6 0 -0.943757 10.468659 2.161023 32 1 0 4.072720 11.744254 5.955817 33 1 0 0.845891 12.498911 3.437780 34 1 0 1.017193 8.018946 5.297465 35 1 0 -2.197835 8.911689 4.109460 36 1 0 -2.752762 7.038222 8.926565 37 1 0 -1.053533 6.817896 10.477053 38 1 0 0.587996 5.797002 12.009902 39 1 0 3.171676 4.944656 8.683181 40 1 0 1.506369 5.947831 7.139671 41 1 0 1.959980 8.766588 2.354905 42 1 0 0.366796 11.039885 -0.911004 43 1 0 -1.666943 11.587387 0.494311 44 1 0 -0.928740 11.038041 4.887280 45 1 0 -0.183394 10.043592 6.160899 46 1 0 -0.398656 6.477194 3.647663 47 1 0 -2.175075 6.444803 3.602902 48 1 0 -1.273723 7.373815 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810719 0.000000 3 F 8.713987 5.415992 0.000000 4 O 4.670111 4.225452 4.794529 0.000000 5 N 5.451595 3.867114 5.505357 2.815401 0.000000 6 N 5.960507 5.166398 6.111250 3.060947 1.347826 7 N 7.639460 5.310048 5.393171 4.404089 2.188708 8 N 2.556190 5.209864 7.475824 2.817033 4.361961 9 N 9.345987 12.642623 13.326373 9.087909 10.155200 10 C 7.238147 5.827327 6.001697 3.996196 2.079849 11 C 6.595540 4.004950 5.040216 3.731848 1.347073 12 C 4.076939 2.994262 5.793739 2.417205 1.447061 13 C 4.023599 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976450 5.885887 2.438192 3.838432 15 C 3.720606 3.835156 5.635428 2.917123 5.022881 16 C 1.736436 4.166700 7.190567 2.964318 4.260392 17 C 1.717912 6.238151 9.566615 5.032126 5.925686 18 C 2.540383 6.273257 8.849637 4.138601 5.333645 19 C 8.191569 11.527636 12.418423 8.057819 9.158788 20 C 3.985553 7.568803 9.580838 4.825058 6.040919 21 C 4.699343 8.633547 10.922376 6.141465 7.026911 22 C 6.073927 9.868248 11.742427 7.031894 7.936914 23 C 6.757824 10.155973 11.355251 6.836152 7.982955 24 C 6.292911 9.274062 10.072420 5.684899 7.129780 25 C 4.976891 7.950943 9.112622 4.546658 6.107130 26 C 5.236904 2.371300 3.619019 2.351410 2.971911 27 C 6.417842 3.623081 2.345834 2.644315 3.585701 28 C 7.574765 4.074994 1.341006 4.030287 4.588525 29 C 7.794417 3.615893 2.347044 4.940280 5.065957 30 C 6.857560 2.344731 3.605647 4.789937 4.649579 31 C 5.537852 1.354906 4.061305 3.675030 3.639859 32 H 8.034077 6.901147 6.642073 4.721639 3.120891 33 H 6.760387 3.395803 4.802954 4.210781 2.135760 34 H 4.205360 4.773924 5.746113 0.972757 3.140727 35 H 2.828368 2.243375 6.199581 3.356156 4.131417 36 H 2.455134 7.140592 10.644109 6.096374 6.852971 37 H 4.420620 8.617417 11.419637 6.632825 7.269958 38 H 6.775505 10.720857 12.782143 8.052008 8.784323 39 H 7.120268 9.737923 9.944888 5.875598 7.463006 40 H 4.914757 7.351041 8.118783 3.696936 5.610900 41 H 6.586721 4.512665 2.588674 2.254840 3.700628 42 H 8.827149 4.507285 2.583996 5.982534 6.027948 43 H 7.275871 2.555011 4.507107 5.755972 5.383192 44 H 4.111727 2.295062 6.112470 3.357627 2.080643 45 H 3.526766 3.830495 6.738976 2.718773 2.043214 46 H 4.207056 4.674931 5.559647 2.566786 5.119152 47 H 3.479392 4.404855 6.604564 3.910221 5.938443 48 H 4.615496 3.536435 4.889411 3.290628 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436827 6.405709 0.000000 9 N 9.177472 11.272480 7.630926 0.000000 10 C 1.319218 1.359549 5.720202 9.960102 0.000000 11 C 2.202878 1.318052 5.640472 11.335017 2.086254 12 C 2.428616 3.600622 3.343684 10.006093 3.468297 13 C 3.282238 4.354645 2.974715 10.029503 4.250826 14 C 4.603909 5.853076 2.480028 10.054713 5.700593 15 C 5.696960 6.841715 3.169451 10.357576 6.707048 16 C 4.717205 6.410195 1.300509 8.887024 5.976548 17 C 6.056515 8.053264 2.307886 7.753946 7.374195 18 C 5.254227 7.365544 1.381110 6.861773 6.557976 19 C 8.247714 10.398030 6.490365 1.157463 9.113838 20 C 5.635996 7.865976 2.466337 5.387514 6.860057 21 C 6.546173 8.797808 3.730683 4.830940 7.734435 22 C 7.268103 9.521974 4.876204 3.507834 8.350123 23 C 7.187033 9.399106 5.083941 2.596179 8.171470 24 C 6.365395 8.529395 4.251002 3.510837 7.343852 25 C 5.534603 7.720426 2.869711 4.834514 6.643793 26 C 3.992310 4.266895 4.441665 11.393038 4.587089 27 C 4.337156 4.297058 5.230360 11.618148 4.655451 28 C 5.409009 4.840134 6.579276 12.950018 5.483268 29 C 6.104363 5.325977 7.232532 14.005831 6.175505 30 C 5.864743 5.297523 6.688171 13.827668 6.123238 31 C 4.876343 4.788327 5.350251 12.582659 5.378704 32 H 2.098565 2.150842 6.344201 9.674630 1.080385 33 H 3.230979 2.148501 6.123964 12.272629 3.147721 34 H 3.130889 4.877387 2.023061 8.197002 4.237156 35 H 5.105591 6.117027 3.321582 10.946900 6.145493 36 H 6.932588 8.954709 3.349821 7.703173 8.239645 37 H 6.911674 9.119086 4.066203 5.637297 8.128167 38 H 8.099686 10.338045 5.836170 3.483492 9.153912 39 H 6.624476 8.674267 4.894676 3.489131 7.477881 40 H 5.119015 7.192638 2.519456 5.651795 6.197683 41 H 4.123086 4.345937 5.001589 10.847180 4.440241 42 H 7.042410 6.034607 8.308235 15.017964 6.986520 43 H 6.661946 5.989368 7.432221 14.714611 6.902751 44 H 3.259394 3.979992 4.039784 10.911145 4.128403 45 H 2.504564 4.191965 2.723097 9.139610 3.742411 46 H 5.560755 6.838819 2.974269 9.622559 6.552435 47 H 6.609009 7.846258 3.468888 10.533215 7.683283 48 H 6.028148 6.827836 4.174210 11.317449 6.888937 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822712 3.914670 2.549685 1.534522 0.000000 16 C 5.430863 2.956589 2.519847 1.506411 2.483348 17 C 7.213113 4.763308 4.814471 3.913881 4.678577 18 C 6.663064 4.352666 4.273819 3.671170 4.347914 19 C 10.375049 8.932765 8.948900 8.928043 9.261646 20 C 7.379234 5.329552 5.293734 4.938769 5.480222 21 C 8.365613 6.359025 6.528087 6.144452 6.770232 22 C 9.247353 7.439751 7.599397 7.344419 7.884459 23 C 9.247098 7.634403 7.638525 7.541368 7.924475 24 C 8.364108 6.803419 6.618818 6.603725 6.863834 25 C 7.384409 5.606220 5.361142 5.240569 5.552979 26 C 3.205700 2.504700 1.524033 2.531523 3.010247 27 C 3.563773 3.561938 2.535709 3.626288 3.682863 28 C 4.200007 4.691985 3.806509 4.772754 4.695395 29 C 4.524839 5.047553 4.346576 5.123205 5.149165 30 C 4.242791 4.364587 3.842772 4.415541 4.690388 31 C 3.589836 3.090095 2.554055 3.111796 3.649903 32 H 3.129051 4.453272 5.177141 6.603827 7.549698 33 H 1.081621 2.862440 3.524233 4.819369 5.837324 34 H 4.268239 2.617545 1.931586 2.542242 3.114015 35 H 4.899236 2.769264 2.166085 1.093398 2.161027 36 H 8.139316 5.721703 5.872903 4.949941 5.678929 37 H 8.602100 6.501566 6.806658 6.302925 7.046973 38 H 10.085915 8.298519 8.558914 8.276393 8.866768 39 H 8.617497 7.270676 6.970684 7.085670 7.207262 40 H 6.831014 5.126534 4.649514 4.615089 4.773632 41 H 3.850624 3.808929 2.735910 3.877728 3.826513 42 H 5.347982 6.092032 5.429414 6.175790 6.119886 43 H 4.909747 5.041608 4.687472 5.084967 5.407202 44 H 2.750823 1.091679 2.187205 2.820510 4.242220 45 H 3.314890 1.091709 2.179466 2.760032 4.183186 46 H 5.977167 4.191801 2.764453 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787796 4.240590 2.809015 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724372 1.399728 26 C 3.861526 6.237667 5.764882 10.338657 6.787232 27 C 4.890996 7.260243 6.598829 10.626973 7.436421 28 C 6.141498 8.544422 7.948746 11.976812 8.818228 29 C 6.575617 8.973484 8.566964 12.993206 9.585396 30 C 5.852704 8.172978 7.947436 12.766201 9.097031 31 C 4.503402 6.807084 6.584409 11.502317 7.754232 32 H 6.765164 7.987399 7.079934 8.921752 7.171910 33 H 5.695443 7.607652 7.195568 11.282196 8.062650 34 H 2.528595 4.285032 3.268254 7.144379 3.860619 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672974 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354901 9.899640 7.007741 42 H 7.641417 10.040511 9.645605 14.019822 10.659516 43 H 6.483962 8.708271 8.626724 13.635185 9.850063 44 H 3.354165 5.081526 4.947945 9.821595 6.066609 45 H 2.562934 3.917207 3.497396 8.054364 4.422376 46 H 2.755913 4.794815 4.180316 8.563292 5.076327 47 H 2.696836 4.495071 4.398513 9.429358 5.584013 48 H 3.437351 5.711758 5.402544 10.237533 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095303 9.064669 7.974353 6.757405 27 C 8.753694 9.675564 9.449550 8.246414 7.150945 28 C 10.135478 11.061968 10.819604 9.598916 8.523085 29 C 10.860857 11.886317 11.773411 10.611644 9.455968 30 C 10.304107 11.426252 11.474100 10.408341 9.168037 31 C 8.939534 10.082262 10.184399 9.166575 7.897622 32 H 7.961476 8.409828 8.122363 7.342252 6.833029 33 H 9.074353 10.042607 10.102587 9.204880 8.143753 34 H 5.179023 6.061213 5.892637 4.777457 3.602357 35 H 6.795760 8.068050 8.396395 7.547402 6.171041 36 H 2.926239 4.245353 5.259351 5.274096 4.278192 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153983 8.794092 7.535916 6.541455 42 H 11.940596 12.956674 12.818202 11.637413 10.501602 43 H 11.006191 12.180329 12.314508 11.298489 10.026349 44 H 7.009809 8.170424 8.493598 7.737343 6.503342 45 H 5.354456 6.448472 6.740285 6.029079 4.845194 46 H 6.433706 7.419196 7.289178 6.132000 4.900364 47 H 6.785125 7.937606 8.078433 7.110126 5.798169 48 H 7.830423 8.931629 8.923136 7.811598 6.529209 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489722 6.288518 7.070878 7.125298 33 H 3.023681 3.474729 3.842836 3.850829 3.438841 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739616 4.020365 4.968542 5.018160 4.061891 36 H 7.288556 8.333954 9.611407 10.006647 9.159537 37 H 8.325743 9.173675 10.536564 11.145120 10.464834 38 H 10.067711 10.692658 12.078855 12.871389 12.364745 39 H 8.216014 8.306845 9.612547 10.720274 10.656639 40 H 5.950260 6.228683 7.581894 8.567273 8.372373 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970374 4.894574 4.944688 4.015153 45 H 3.456324 4.470865 5.686731 6.108038 5.410790 46 H 3.350512 3.703025 4.814136 5.530170 5.300878 47 H 4.011208 4.738128 5.668113 6.001975 5.446021 48 H 2.670070 3.182454 3.949117 4.294573 3.925162 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862879 4.853645 0.000000 35 H 2.791645 7.124066 4.752219 3.541857 0.000000 36 H 7.798267 8.806775 8.537927 5.323978 5.198299 37 H 9.082757 8.425499 9.243004 5.706010 6.799973 38 H 11.007773 9.174151 10.884088 7.083646 8.937511 39 H 9.486303 7.381390 9.486321 5.055307 8.092461 40 H 7.157370 6.448735 7.553601 2.814699 5.629188 41 H 3.371398 5.128034 4.042777 3.179069 4.515190 42 H 3.388392 7.834746 4.611964 6.934998 6.025912 43 H 2.133653 7.924417 3.976080 6.558098 4.528853 44 H 2.785121 5.162859 2.717445 3.615224 2.595569 45 H 4.093635 4.587898 3.808333 2.507213 3.089916 46 H 4.294069 7.284414 6.152562 2.665234 3.062199 47 H 4.448211 8.523810 6.767993 3.942086 2.518461 48 H 3.120813 7.771654 5.644178 3.757196 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879637 10.194104 7.491492 5.571817 42 H 11.068998 12.228261 13.945844 11.707586 9.593801 43 H 9.642448 11.080589 13.085187 11.601539 9.275522 44 H 5.970044 7.005052 8.972219 8.267504 6.075628 45 H 4.825226 5.458153 7.269071 6.604358 4.537460 46 H 5.807182 6.869171 8.447673 6.360219 4.012912 47 H 5.387694 6.975027 8.873097 7.526448 5.129205 48 H 6.709985 8.108902 9.924237 8.078593 5.685030 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941256 4.488307 0.000000 45 H 4.550866 7.162900 6.057594 1.779488 0.000000 46 H 3.532098 6.495038 6.137283 4.755940 4.368282 47 H 4.903761 6.924684 6.030565 4.929586 4.843700 48 H 3.521065 5.198990 4.637166 4.447566 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242682542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000013 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000040 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2281 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3265 1976. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000004485 -0.000002164 2 9 -0.000001259 -0.000001900 -0.000000558 3 9 0.000001860 0.000004387 0.000001568 4 8 0.000000654 0.000001200 0.000000490 5 7 -0.000002874 0.000000981 0.000001499 6 7 -0.000003041 0.000002046 0.000001899 7 7 -0.000004189 0.000003184 0.000002879 8 7 0.000000774 -0.000001239 -0.000001029 9 7 0.000001200 0.000001655 0.000000346 10 6 -0.000003819 0.000003304 0.000002704 11 6 -0.000003404 0.000001940 0.000001987 12 6 -0.000001956 -0.000000336 0.000000389 13 6 0.000000013 0.000000014 0.000000029 14 6 0.000000943 -0.000001647 -0.000001010 15 6 0.000002829 -0.000001195 -0.000001438 16 6 0.000000539 -0.000002262 -0.000001251 17 6 -0.000000041 -0.000003852 -0.000001864 18 6 0.000000456 -0.000002282 -0.000001244 19 6 0.000001234 0.000000921 0.000000302 20 6 0.000000610 -0.000001428 -0.000000855 21 6 -0.000000119 -0.000002262 -0.000001025 22 6 -0.000000094 -0.000001368 -0.000000763 23 6 0.000000967 0.000000127 -0.000000227 24 6 0.000001611 0.000001005 -0.000000124 25 6 0.000001579 0.000000173 -0.000000390 26 6 0.000000279 0.000000612 0.000000233 27 6 0.000001048 0.000002226 0.000000766 28 6 0.000001266 0.000002775 0.000001006 29 6 0.000000577 0.000001852 0.000000684 30 6 -0.000000220 0.000000236 0.000000183 31 6 -0.000000411 -0.000000353 -0.000000040 32 1 -0.000004129 0.000004268 0.000003304 33 1 -0.000003564 0.000001341 0.000001666 34 1 0.000000750 0.000000955 0.000000158 35 1 0.000000356 -0.000002462 -0.000001299 36 1 -0.000000230 -0.000004919 -0.000002319 37 1 -0.000000885 -0.000003456 -0.000001402 38 1 -0.000000557 -0.000002067 -0.000000796 39 1 0.000002419 0.000002192 0.000000348 40 1 0.000002083 0.000000786 -0.000000256 41 1 0.000001498 0.000003064 0.000001044 42 1 0.000000701 0.000002322 0.000000938 43 1 -0.000000785 -0.000000583 -0.000000053 44 1 -0.000002709 -0.000001283 0.000000179 45 1 -0.000002189 -0.000000881 0.000000285 46 1 0.000003467 -0.000000186 -0.000001199 47 1 0.000003569 -0.000002302 -0.000002188 48 1 0.000003148 -0.000000820 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004919 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000032 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -8.37D-11 DEPred=-2.54D-11 R= 3.30D+00 Trust test= 3.30D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.37739193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 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2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 -0.00000 -0.00000 3.12137 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16887 -0.00000 0.00000 -0.00001 -0.00001 1.16886 D6 -0.95555 -0.00000 0.00000 -0.00001 -0.00001 -0.95556 D7 -3.05164 -0.00000 0.00000 -0.00001 -0.00001 -3.05165 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 -0.00000 -0.00000 -0.01013 D11 3.13684 -0.00000 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0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.692718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964124 7.929912 6.648872 2 9 0 -2.037569 10.789941 2.893226 3 9 0 2.327134 9.578272 -0.075646 4 8 0 1.106918 8.410595 4.411570 5 7 0 1.141265 11.148667 5.065995 6 7 0 2.166206 10.869306 5.895506 7 7 0 2.746638 12.497964 4.439403 8 7 0 -0.478321 7.356343 6.487917 9 7 0 3.707277 4.247059 12.059646 10 6 0 3.101876 11.703088 5.483602 11 6 0 1.508023 12.114903 4.202004 12 6 0 -0.087010 10.386185 5.128831 13 6 0 -0.047950 9.169277 4.169091 14 6 0 -1.327995 8.296897 4.356262 15 6 0 -1.292885 7.067524 3.438565 16 6 0 -1.457413 7.850998 5.789335 17 6 0 -2.195857 7.247638 8.025640 18 6 0 -0.874420 7.014064 7.765969 19 6 0 2.936636 4.718709 11.336196 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140617 6.390723 10.075609 22 6 0 0.781065 5.827103 10.943559 23 6 0 1.976459 5.303329 10.438317 24 6 0 2.241973 5.350236 9.066010 25 6 0 1.311260 5.912908 8.205223 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161509 9.374755 1.949901 28 6 0 1.245194 9.874592 0.659131 29 6 0 0.256637 10.669358 0.100958 30 6 0 -0.860705 10.970366 0.873275 31 6 0 -0.943755 10.468660 2.161024 32 1 0 4.072727 11.744242 5.955817 33 1 0 0.845900 12.498906 3.437779 34 1 0 1.017190 8.018944 5.297468 35 1 0 -2.197839 8.911699 4.109468 36 1 0 -2.752769 7.038191 8.926557 37 1 0 -1.053542 6.817879 10.477050 38 1 0 0.587991 5.796994 12.009900 39 1 0 3.171690 4.944685 8.683183 40 1 0 1.506378 5.947852 7.139673 41 1 0 1.959978 8.766584 2.354908 42 1 0 0.366801 11.039885 -0.911002 43 1 0 -1.666938 11.587390 0.494312 44 1 0 -0.928735 11.038042 4.887283 45 1 0 -0.183389 10.043590 6.160901 46 1 0 -0.398673 6.477200 3.647647 47 1 0 -2.175093 6.444813 3.602902 48 1 0 -1.273749 7.373829 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810732 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670114 4.225452 4.794528 0.000000 5 N 5.451615 3.867118 5.505352 2.815402 0.000000 6 N 5.960527 5.166402 6.111245 3.060950 1.347826 7 N 7.639481 5.310052 5.393167 4.404094 2.188708 8 N 2.556190 5.209861 7.475821 2.817028 4.361954 9 N 9.345987 12.642619 13.326362 9.087903 10.155184 10 C 7.238168 5.827331 6.001692 3.996200 2.079849 11 C 6.595561 4.004953 5.040211 3.731850 1.347073 12 C 4.076959 2.994266 5.793737 2.417205 1.447061 13 C 4.023607 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720594 3.835145 5.635430 2.917128 5.022883 16 C 1.736436 4.166702 7.190568 2.964317 4.260396 17 C 1.717912 6.238160 9.566615 5.032126 5.925700 18 C 2.540383 6.273259 8.849634 4.138598 5.333647 19 C 8.191569 11.527632 12.418413 8.057813 9.158774 20 C 3.985553 7.568803 9.580833 4.825053 6.040913 21 C 4.699343 8.633549 10.922373 6.141463 7.026912 22 C 6.073927 9.868248 11.742422 7.031891 7.936910 23 C 6.757824 10.155970 11.355242 6.836146 7.982942 24 C 6.292911 9.274056 10.072408 5.684889 7.129760 25 C 4.976891 7.950938 9.112611 4.546647 6.107113 26 C 5.236911 2.371300 3.619019 2.351409 2.971910 27 C 6.417847 3.623081 2.345834 2.644314 3.585697 28 C 7.574770 4.074995 1.341005 4.030286 4.588521 29 C 7.794424 3.615893 2.347043 4.940279 5.065955 30 C 6.857569 2.344731 3.605647 4.789937 4.649579 31 C 5.537862 1.354906 4.061305 3.675030 3.639860 32 H 8.034097 6.901150 6.642068 4.721645 3.120891 33 H 6.760407 3.395805 4.802948 4.210781 2.135760 34 H 4.205364 4.773924 5.746112 0.972757 3.140723 35 H 2.828369 2.243373 6.199587 3.356156 4.131414 36 H 2.455134 7.140603 10.644110 6.096375 6.852988 37 H 4.420621 8.617422 11.419638 6.632826 7.269967 38 H 6.775506 10.720859 12.782140 8.052007 8.784323 39 H 7.120268 9.737915 9.944872 5.875585 7.462980 40 H 4.914757 7.351033 8.118769 3.696920 5.610875 41 H 6.586724 4.512665 2.588674 2.254839 3.700622 42 H 8.827157 4.507285 2.583996 5.982533 6.027945 43 H 7.275881 2.555011 4.507107 5.755971 5.383193 44 H 4.111749 2.295067 6.112469 3.357627 2.080643 45 H 3.526789 3.830499 6.738973 2.718772 2.043214 46 H 4.207049 4.674918 5.559638 2.566787 5.119153 47 H 3.479371 4.404849 6.604568 3.910222 5.938444 48 H 4.615484 3.536418 4.889420 3.290638 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405704 0.000000 9 N 9.177454 11.272460 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960082 0.000000 11 C 2.202878 1.318052 5.640467 11.335001 2.086254 12 C 2.428616 3.600623 3.343678 10.006082 3.468298 13 C 3.282239 4.354647 2.974711 10.029497 4.250828 14 C 4.603911 5.853077 2.480029 10.054714 5.700595 15 C 5.696966 6.841718 3.169461 10.357591 6.707053 16 C 4.717210 6.410199 1.300509 8.887025 5.976553 17 C 6.056529 8.053278 2.307886 7.753946 7.374210 18 C 5.254229 7.365546 1.381110 6.861773 6.557978 19 C 8.247697 10.398012 6.490366 1.157463 9.113819 20 C 5.635990 7.865971 2.466337 5.387514 6.860051 21 C 6.546174 8.797810 3.730684 4.830940 7.734437 22 C 7.268099 9.521970 4.876205 3.507834 8.350119 23 C 7.187018 9.399091 5.083942 2.596179 8.171455 24 C 6.365372 8.529372 4.251002 3.510837 7.343827 25 C 5.534583 7.720406 2.869711 4.834514 6.643772 26 C 3.992311 4.266895 4.441662 11.393031 4.587090 27 C 4.337154 4.297056 5.230356 11.618139 4.655449 28 C 5.409006 4.840132 6.579273 12.950009 5.483264 29 C 6.104361 5.325975 7.232529 14.005822 6.175503 30 C 5.864743 5.297523 6.688168 13.827661 6.123238 31 C 4.876344 4.788328 5.350248 12.582653 5.378705 32 H 2.098565 2.150842 6.344196 9.674608 1.080385 33 H 3.230979 2.148501 6.123957 12.272613 3.147721 34 H 3.130887 4.877385 2.023058 8.196996 4.237154 35 H 5.105589 6.117026 3.321580 10.946899 6.145492 36 H 6.932606 8.954728 3.349821 7.703172 8.239664 37 H 6.911684 9.119096 4.066203 5.637298 8.128178 38 H 8.099687 10.338045 5.836170 3.483492 9.153913 39 H 6.624445 8.674235 4.894677 3.489132 7.477847 40 H 5.118987 7.192612 2.519457 5.651795 6.197654 41 H 4.123081 4.345935 5.001584 10.847170 4.440237 42 H 7.042408 6.034604 8.308232 15.017955 6.986518 43 H 6.661947 5.989369 7.432218 14.714605 6.902752 44 H 3.259393 3.979992 4.039779 10.911134 4.128402 45 H 2.504564 4.191965 2.723090 9.139598 3.742410 46 H 5.560761 6.838820 2.974285 9.622582 6.552440 47 H 6.609012 7.846261 3.468895 10.533229 7.683286 48 H 6.028156 6.827841 4.174220 11.317467 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550320 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822711 3.914671 2.549686 1.534522 0.000000 16 C 5.430867 2.956593 2.519848 1.506411 2.483348 17 C 7.213127 4.763320 4.814475 3.913881 4.678574 18 C 6.663066 4.352667 4.273818 3.671171 4.347919 19 C 10.375034 8.932754 8.948894 8.928045 9.261661 20 C 7.379228 5.329548 5.293731 4.938769 5.480231 21 C 8.365614 6.359026 6.528086 6.144453 6.770239 22 C 9.247350 7.439748 7.599395 7.344420 7.884469 23 C 9.247085 7.634394 7.638519 7.541370 7.924489 24 C 8.364088 6.803405 6.618809 6.603727 6.863850 25 C 7.384391 5.606207 5.361133 5.240570 5.552993 26 C 3.205700 2.504700 1.524033 2.531523 3.010244 27 C 3.563770 3.561936 2.535709 3.626290 3.682864 28 C 4.200003 4.691984 3.806509 4.772756 4.695395 29 C 4.524836 5.047552 4.346576 5.123206 5.149160 30 C 4.242791 4.364588 3.842772 4.415540 4.690381 31 C 3.589837 3.090096 2.554055 3.111795 3.649895 32 H 3.129051 4.453272 5.177144 6.603829 7.549705 33 H 1.081621 2.862440 3.524232 4.819368 5.837321 34 H 4.268237 2.617542 1.931585 2.542246 3.114027 35 H 4.899234 2.769261 2.166085 1.093398 2.161026 36 H 8.139334 5.721718 5.872908 4.949941 5.678923 37 H 8.602110 6.501572 6.806661 6.302925 7.046976 38 H 10.085915 8.298519 8.558913 8.276394 8.866776 39 H 8.617470 7.270658 6.970673 7.085671 7.207281 40 H 6.830990 5.126516 4.649502 4.615090 4.773650 41 H 3.850619 3.808925 2.735909 3.877730 3.826518 42 H 5.347979 6.092031 5.429414 6.175790 6.119881 43 H 4.909748 5.041610 4.687472 5.084966 5.407192 44 H 2.750823 1.091679 2.187205 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760033 4.183188 46 H 5.977165 4.191801 2.764450 2.162653 1.091702 47 H 6.787798 4.714124 3.502572 2.171484 1.092275 48 H 5.787797 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237670 5.764881 10.338650 6.787228 27 C 4.890996 7.260244 6.598827 10.626965 7.436416 28 C 6.141499 8.544424 7.948744 11.976804 8.818224 29 C 6.575618 8.973488 8.566963 12.993198 9.585393 30 C 5.852705 8.172984 7.947436 12.766195 9.097029 31 C 4.503403 6.807090 6.584410 11.502311 7.754230 32 H 6.765169 7.987413 7.079936 8.921731 7.171904 33 H 5.695446 7.607665 7.195569 11.282182 8.062645 34 H 2.528596 4.285033 3.268252 7.144373 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738428 2.724066 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877629 4.636229 2.672975 3.405275 40 H 3.772193 4.022553 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354897 9.899630 7.007735 42 H 7.641418 10.040514 9.645605 14.019814 10.659512 43 H 6.483964 8.708278 8.626725 13.635179 9.850061 44 H 3.354169 5.081540 4.947947 9.821585 6.066605 45 H 2.562939 3.917222 3.497398 8.054353 4.422371 46 H 2.755917 4.794816 4.180327 8.563315 5.076344 47 H 2.696833 4.495060 4.398514 9.429371 5.584019 48 H 3.437351 5.711754 5.402549 10.237550 6.526026 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064663 7.974344 6.757397 27 C 8.753692 9.675560 9.449543 8.246403 7.150934 28 C 10.135476 11.061964 10.819597 9.598905 8.523075 29 C 10.860856 11.886314 11.773404 10.611634 9.455959 30 C 10.304107 11.426250 11.474094 10.408332 9.168030 31 C 8.939534 10.082261 10.184394 9.166568 7.897615 32 H 7.961477 8.409824 8.122346 7.342225 6.833007 33 H 9.074354 10.042603 10.102574 9.204861 8.143737 34 H 5.179021 6.061210 5.892630 4.777448 3.602347 35 H 6.795758 8.068048 8.396393 7.547400 6.171040 36 H 2.926239 4.245353 5.259350 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153978 8.794083 7.535904 6.541444 42 H 11.940595 12.956671 12.818194 11.637403 10.501593 43 H 11.006192 12.180328 12.314503 11.298481 10.026343 44 H 7.009810 8.170421 8.493589 7.737330 6.503330 45 H 5.354457 6.448469 6.740275 6.029064 4.845180 46 H 6.433721 7.419214 7.289199 6.132024 4.900387 47 H 6.785127 7.937611 8.078444 7.110141 5.798183 48 H 7.830431 8.931639 8.923152 7.811617 6.529225 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489720 6.288515 7.070876 7.125298 33 H 3.023679 3.474725 3.842830 3.850825 3.438839 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288561 8.333957 9.611410 10.006652 9.159544 37 H 8.325746 9.173676 10.536566 11.145122 10.464838 38 H 10.067711 10.692655 12.078852 12.871388 12.364745 39 H 8.216003 8.306831 9.612532 10.720261 10.656627 40 H 5.950249 6.228670 7.581881 8.567262 8.372363 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944689 4.015155 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350502 3.703017 4.814125 5.530156 5.300863 47 H 4.011208 4.738131 5.668116 6.001975 5.446018 48 H 2.670070 3.182463 3.949123 4.294570 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862878 4.853642 0.000000 35 H 2.791646 7.124065 4.752216 3.541859 0.000000 36 H 7.798274 8.806793 8.537945 5.323979 5.198300 37 H 9.082761 8.425511 9.243012 5.706011 6.799970 38 H 11.007773 9.174152 10.884089 7.083645 8.937508 39 H 9.486293 7.381353 9.486296 5.055295 8.092460 40 H 7.157360 6.448705 7.553578 2.814684 5.629188 41 H 3.371398 5.128031 4.042772 3.179068 4.515195 42 H 3.388392 7.834744 4.611960 6.934997 6.025917 43 H 2.133653 7.924417 3.976080 6.558098 4.528855 44 H 2.785123 5.162858 2.717446 3.615222 2.595564 45 H 4.093636 4.587898 3.808333 2.507209 3.089912 46 H 4.294056 7.284421 6.152556 2.665248 3.062199 47 H 4.448208 8.523814 6.767991 3.942094 2.518463 48 H 3.120803 7.771665 5.644174 3.757212 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879636 10.194100 7.491476 5.571802 42 H 11.069003 12.228264 13.945843 11.707572 9.593789 43 H 9.642457 11.080593 13.085188 11.601528 9.275513 44 H 5.970062 7.005058 8.972219 8.267487 6.075612 45 H 4.825245 5.458161 7.269071 6.604339 4.537442 46 H 5.807182 6.869182 8.447689 6.360245 4.012938 47 H 5.387681 6.975024 8.873100 7.526468 5.129224 48 H 6.709979 8.108905 9.924246 8.078615 5.685050 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488310 0.000000 45 H 4.550862 7.162899 6.057595 1.779488 0.000000 46 H 3.532094 6.495023 6.137268 4.755937 4.368286 47 H 4.903766 6.924684 6.030560 4.929584 4.843701 48 H 3.521080 5.198986 4.637151 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242463947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000018 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3479 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2754 388. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 -0.000004351 -0.000002088 2 9 -0.000001112 -0.000001919 -0.000000582 3 9 0.000002060 0.000004341 0.000001465 4 8 0.000000780 0.000001246 0.000000415 5 7 -0.000002988 0.000001247 0.000001218 6 7 -0.000002931 0.000001896 0.000001947 7 7 -0.000004143 0.000003041 0.000002717 8 7 0.000000871 -0.000001489 -0.000000775 9 7 0.000001219 0.000001641 0.000000385 10 6 -0.000003745 0.000003467 0.000002868 11 6 -0.000003678 0.000001868 0.000002084 12 6 -0.000002005 -0.000000513 0.000000353 13 6 -0.000000084 0.000000099 0.000000024 14 6 0.000001022 -0.000001609 -0.000001114 15 6 0.000002884 -0.000001153 -0.000001467 16 6 0.000000511 -0.000002152 -0.000001246 17 6 0.000000075 -0.000003892 -0.000001917 18 6 0.000000407 -0.000002261 -0.000001289 19 6 0.000001226 0.000000906 0.000000240 20 6 0.000000587 -0.000001421 -0.000000883 21 6 -0.000000142 -0.000002201 -0.000001107 22 6 0.000000047 -0.000001443 -0.000000717 23 6 0.000000869 0.000000199 -0.000000252 24 6 0.000001651 0.000000967 -0.000000055 25 6 0.000001493 0.000000159 -0.000000362 26 6 0.000000098 0.000000709 0.000000158 27 6 0.000001043 0.000002219 0.000000828 28 6 0.000001075 0.000002830 0.000001063 29 6 0.000000524 0.000001887 0.000000694 30 6 -0.000000263 0.000000177 0.000000305 31 6 -0.000000403 -0.000000319 -0.000000069 32 1 -0.000004093 0.000004253 0.000003343 33 1 -0.000003496 0.000001334 0.000001775 34 1 0.000000645 0.000000875 0.000000238 35 1 0.000000328 -0.000002483 -0.000001343 36 1 -0.000000233 -0.000004889 -0.000002337 37 1 -0.000000878 -0.000003433 -0.000001413 38 1 -0.000000544 -0.000002044 -0.000000823 39 1 0.000002382 0.000002187 0.000000361 40 1 0.000002079 0.000000778 -0.000000257 41 1 0.000001524 0.000003050 0.000001019 42 1 0.000000709 0.000002327 0.000000916 43 1 -0.000000744 -0.000000610 -0.000000058 44 1 -0.000002653 -0.000001292 0.000000150 45 1 -0.000002210 -0.000000866 0.000000280 46 1 0.000003506 -0.000000223 -0.000001156 47 1 0.000003530 -0.000002330 -0.000002199 48 1 0.000003149 -0.000000811 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004889 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000052 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 4.05D-11 DEPred=-5.69D-12 R=-7.11D+00 Trust test=-7.11D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.13743066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -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 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.045614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929945 6.648882 2 9 0 -2.037572 10.789931 2.893221 3 9 0 2.327139 9.578277 -0.075645 4 8 0 1.106924 8.410603 4.411573 5 7 0 1.141254 11.148678 5.065995 6 7 0 2.166197 10.869320 5.895505 7 7 0 2.746619 12.497984 4.439404 8 7 0 -0.478319 7.356335 6.487915 9 7 0 3.707266 4.247023 12.059638 10 6 0 3.101861 11.703110 5.483603 11 6 0 1.508005 12.114919 4.202006 12 6 0 -0.087016 10.386187 5.128828 13 6 0 -0.047947 9.169279 4.169091 14 6 0 -1.327987 8.296892 4.356260 15 6 0 -1.292866 7.067514 3.438571 16 6 0 -1.457408 7.851001 5.789336 17 6 0 -2.195847 7.247669 8.025650 18 6 0 -0.874415 7.014072 7.765972 19 6 0 2.936627 4.718681 11.336190 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140606 6.390738 10.075612 22 6 0 0.781073 5.827109 10.943560 23 6 0 1.976453 5.303310 10.438313 24 6 0 2.241957 5.350201 9.066004 25 6 0 1.311249 5.912881 8.205219 26 6 0 0.046134 9.669476 2.732557 27 6 0 1.161514 9.374758 1.949901 28 6 0 1.245197 9.874593 0.659130 29 6 0 0.256638 10.669354 0.100955 30 6 0 -0.860707 10.970357 0.873270 31 6 0 -0.943756 10.468654 2.161020 32 1 0 4.072713 11.744269 5.955818 33 1 0 0.845880 12.498919 3.437783 34 1 0 1.017193 8.018948 5.297469 35 1 0 -2.197834 8.911688 4.109460 36 1 0 -2.752756 7.038239 8.926572 37 1 0 -1.053521 6.817913 10.477056 38 1 0 0.588006 5.797012 12.009902 39 1 0 3.171665 4.944631 8.683174 40 1 0 1.506359 5.947814 7.139667 41 1 0 1.959986 8.766592 2.354910 42 1 0 0.366801 11.039879 -0.911006 43 1 0 -1.666942 11.587377 0.494305 44 1 0 -0.928744 11.038039 4.887277 45 1 0 -0.183397 10.043594 6.160899 46 1 0 -0.398653 6.477196 3.647663 47 1 0 -2.175072 6.444800 3.602905 48 1 0 -1.273723 7.373813 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810716 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670108 4.225452 4.794530 0.000000 5 N 5.451587 3.867115 5.505356 2.815404 0.000000 6 N 5.960501 5.166400 6.111246 3.060948 1.347826 7 N 7.639452 5.310048 5.393174 4.404096 2.188708 8 N 2.556190 5.209864 7.475824 2.817032 4.361965 9 N 9.345987 12.642626 13.326369 9.087908 10.155210 10 C 7.238141 5.827328 6.001696 3.996201 2.079849 11 C 6.595532 4.004950 5.040222 3.731855 1.347073 12 C 4.076932 2.994264 5.793739 2.417205 1.447061 13 C 4.023596 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976448 5.885888 2.438192 3.838432 15 C 3.720610 3.835151 5.635431 2.917124 5.022883 16 C 1.736436 4.166699 7.190569 2.964317 4.260392 17 C 1.717912 6.238149 9.566615 5.032123 5.925679 18 C 2.540383 6.273257 8.849636 4.138598 5.333644 19 C 8.191569 11.527639 12.418419 8.057818 9.158798 20 C 3.985552 7.568804 9.580836 4.825055 6.040921 21 C 4.699343 8.633546 10.922372 6.141459 7.026907 22 C 6.073927 9.868248 11.742421 7.031889 7.936913 23 C 6.757824 10.155975 11.355247 6.836150 7.982962 24 C 6.292910 9.274065 10.072419 5.684900 7.129793 25 C 4.976890 7.950945 9.112621 4.546659 6.107142 26 C 5.236903 2.371300 3.619019 2.351410 2.971912 27 C 6.417842 3.623081 2.345834 2.644316 3.585701 28 C 7.574765 4.074994 1.341006 4.030287 4.588525 29 C 7.794417 3.615893 2.347043 4.940281 5.065958 30 C 6.857559 2.344731 3.605647 4.789938 4.649580 31 C 5.537851 1.354906 4.061304 3.675031 3.639860 32 H 8.034072 6.901147 6.642070 4.721644 3.120891 33 H 6.760379 3.395804 4.802963 4.210789 2.135760 34 H 4.205357 4.773923 5.746114 0.972757 3.140730 35 H 2.828368 2.243372 6.199583 3.356156 4.131415 36 H 2.455134 7.140589 10.644109 6.096370 6.852961 37 H 4.420621 8.617415 11.419631 6.632817 7.269947 38 H 6.775506 10.720857 12.782136 8.052002 8.784319 39 H 7.120267 9.737928 9.944889 5.875601 7.463026 40 H 4.914756 7.351044 8.118785 3.696941 5.610918 41 H 6.586722 4.512665 2.588674 2.254841 3.700627 42 H 8.827150 4.507285 2.583996 5.982535 6.027948 43 H 7.275869 2.555011 4.507107 5.755972 5.383193 44 H 4.111718 2.295064 6.112469 3.357627 2.080643 45 H 3.526757 3.830497 6.738975 2.718773 2.043214 46 H 4.207062 4.674925 5.559647 2.566785 5.119153 47 H 3.479398 4.404852 6.604568 3.910220 5.938444 48 H 4.615499 3.536429 4.889417 3.290631 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436832 6.405715 0.000000 9 N 9.177486 11.272496 7.630926 0.000000 10 C 1.319218 1.359549 5.720208 9.960119 0.000000 11 C 2.202878 1.318052 5.640477 11.335030 2.086254 12 C 2.428617 3.600622 3.343687 10.006100 3.468298 13 C 3.282238 4.354647 2.974716 10.029505 4.250828 14 C 4.603910 5.853077 2.480028 10.054712 5.700595 15 C 5.696962 6.841719 3.169449 10.357571 6.707051 16 C 4.717206 6.410196 1.300509 8.887024 5.976550 17 C 6.056509 8.053256 2.307887 7.753946 7.374189 18 C 5.254228 7.365544 1.381110 6.861773 6.557977 19 C 8.247726 10.398044 6.490365 1.157463 9.113853 20 C 5.636000 7.865980 2.466336 5.387514 6.860062 21 C 6.546170 8.797805 3.730683 4.830941 7.734432 22 C 7.268103 9.521974 4.876204 3.507835 8.350124 23 C 7.187042 9.399117 5.083941 2.596179 8.171483 24 C 6.365413 8.529414 4.251002 3.510837 7.343873 25 C 5.534618 7.720442 2.869711 4.834514 6.643811 26 C 3.992310 4.266897 4.441665 11.393038 4.587090 27 C 4.337154 4.297061 5.230359 11.618145 4.655451 28 C 5.409006 4.840137 6.579276 12.950015 5.483267 29 C 6.104361 5.325978 7.232532 14.005830 6.175505 30 C 5.864742 5.297524 6.688170 13.827669 6.123238 31 C 4.876343 4.788328 5.350251 12.582660 5.378705 32 H 2.098565 2.150842 6.344208 9.674650 1.080385 33 H 3.230979 2.148501 6.123968 12.272640 3.147721 34 H 3.130892 4.877393 2.023060 8.197002 4.237162 35 H 5.105590 6.117026 3.321582 10.946900 6.145493 36 H 6.932579 8.954699 3.349821 7.703173 8.239636 37 H 6.911663 9.119074 4.066202 5.637298 8.128156 38 H 8.099682 10.338040 5.836169 3.483493 9.153908 39 H 6.624501 8.674295 4.894676 3.489131 7.477912 40 H 5.119038 7.192662 2.519456 5.651796 6.197709 41 H 4.123082 4.345940 5.001588 10.847176 4.440241 42 H 7.042408 6.034608 8.308235 15.017962 6.986519 43 H 6.661946 5.989369 7.432220 14.714612 6.902751 44 H 3.259394 3.979991 4.039786 10.911152 4.128403 45 H 2.504566 4.191965 2.723101 9.139617 3.742411 46 H 5.560756 6.838822 2.974267 9.622555 6.552439 47 H 6.609010 7.846261 3.468883 10.533207 7.683285 48 H 6.028150 6.827841 4.174209 11.317445 6.888942 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822715 3.914669 2.549685 1.534522 0.000000 16 C 5.430864 2.956588 2.519847 1.506411 2.483348 17 C 7.213106 4.763302 4.814468 3.913882 4.678581 18 C 6.663064 4.352664 4.273818 3.671170 4.347914 19 C 10.375060 8.932771 8.948901 8.928043 9.261642 20 C 7.379236 5.329553 5.293733 4.938768 5.480220 21 C 8.365609 6.359022 6.528083 6.144451 6.770232 22 C 9.247352 7.439750 7.599395 7.344418 7.884458 23 C 9.247107 7.634408 7.638525 7.541368 7.924472 24 C 8.364124 6.803428 6.618820 6.603724 6.863829 25 C 7.384422 5.606228 5.361144 5.240568 5.552974 26 C 3.205704 2.504700 1.524034 2.531523 3.010246 27 C 3.563779 3.561937 2.535709 3.626290 3.682865 28 C 4.200012 4.691985 3.806509 4.772755 4.695397 29 C 4.524843 5.047553 4.346576 5.123206 5.149164 30 C 4.242794 4.364588 3.842772 4.415540 4.690386 31 C 3.589839 3.090096 2.554055 3.111795 3.649900 32 H 3.129051 4.453273 5.177143 6.603828 7.549702 33 H 1.081621 2.862440 3.524237 4.819371 5.837328 34 H 4.268245 2.617545 1.931586 2.542242 3.114017 35 H 4.899234 2.769262 2.166084 1.093398 2.161027 36 H 8.139305 5.721695 5.872900 4.949942 5.678934 37 H 8.602089 6.501558 6.806653 6.302924 7.046975 38 H 10.085910 8.298516 8.558910 8.276392 8.866768 39 H 8.617520 7.270689 6.970689 7.085669 7.207255 40 H 6.831034 5.126546 4.649519 4.615088 4.773626 41 H 3.850629 3.808927 2.735910 3.877730 3.826517 42 H 5.347985 6.092032 5.429414 6.175790 6.119886 43 H 4.909749 5.041609 4.687471 5.084966 5.407198 44 H 2.750821 1.091680 2.187204 2.820507 4.242217 45 H 3.314889 1.091709 2.179466 2.760032 4.183185 46 H 5.977170 4.191800 2.764452 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171484 1.092275 48 H 5.787801 4.240591 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861526 6.237665 5.764881 10.338657 6.787230 27 C 4.890996 7.260242 6.598828 10.626971 7.436419 28 C 6.141499 8.544421 7.948745 11.976810 8.818226 29 C 6.575617 8.973483 8.566963 12.993205 9.585395 30 C 5.852703 8.172977 7.947435 12.766202 9.097030 31 C 4.503401 6.807082 6.584408 11.502318 7.754232 32 H 6.765167 7.987393 7.079936 8.921770 7.171916 33 H 5.695444 7.607645 7.195567 11.282206 8.062652 34 H 2.528594 4.285028 3.268251 7.144379 3.860616 35 H 2.120205 4.255057 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738428 2.724066 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184626 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930737 7.192730 6.354899 9.899637 7.007738 42 H 7.641417 10.040510 9.645604 14.019821 10.659514 43 H 6.483961 8.708269 8.626723 13.635186 9.850062 44 H 3.354162 5.081519 4.947943 9.821602 6.066610 45 H 2.562933 3.917199 3.497394 8.054371 4.422377 46 H 2.755915 4.794821 4.180318 8.563289 5.076327 47 H 2.696835 4.495075 4.398511 9.429351 5.584009 48 H 3.437352 5.711761 5.402545 10.237531 6.526015 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095300 9.064669 7.974354 6.757407 27 C 8.753689 9.675559 9.449548 8.246414 7.150945 28 C 10.135474 11.061963 10.819602 9.598916 8.523085 29 C 10.860854 11.886313 11.773410 10.611644 9.455968 30 C 10.304104 11.426249 11.474099 10.408342 9.168038 31 C 8.939531 10.082261 10.184399 9.166577 7.897623 32 H 7.961473 8.409830 8.122378 7.342277 6.833050 33 H 9.074349 10.042606 10.102594 9.204894 8.143765 34 H 5.179017 6.061208 5.892635 4.777459 3.602359 35 H 6.795759 8.068050 8.396395 7.547401 6.171041 36 H 2.926239 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346641 9.153977 8.794089 7.535915 6.541455 42 H 11.940593 12.956671 12.818200 11.637413 10.501602 43 H 11.006189 12.180327 12.314508 11.298490 10.026350 44 H 7.009807 8.170424 8.493603 7.737351 6.503349 45 H 5.354453 6.448472 6.740290 6.029089 4.845203 46 H 6.433708 7.419196 7.289175 6.131995 4.900360 47 H 6.785124 7.937603 8.078426 7.110115 5.798160 48 H 7.830423 8.931628 8.923134 7.811595 6.529206 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559452 5.489721 6.288516 7.070876 7.125297 33 H 3.023688 3.474738 3.842845 3.850836 3.438847 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018160 4.061890 36 H 7.288554 8.333953 9.611407 10.006646 9.159535 37 H 8.325738 9.173669 10.536558 11.145115 10.464830 38 H 10.067708 10.692652 12.078849 12.871385 12.364742 39 H 8.216018 8.306846 9.612548 10.720276 10.656641 40 H 5.950264 6.228686 7.581897 8.567276 8.372376 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970374 4.894574 4.944688 4.015154 45 H 3.456325 4.470865 5.686730 6.108038 5.410791 46 H 3.350508 3.703023 4.814133 5.530166 5.300873 47 H 4.011209 4.738131 5.668116 6.001977 5.446020 48 H 2.670071 3.182459 3.949121 4.294573 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992474 4.162024 0.000000 34 H 4.436631 4.862884 4.853651 0.000000 35 H 2.791644 7.124065 4.752218 3.541857 0.000000 36 H 7.798265 8.806766 8.537917 5.323974 5.198300 37 H 9.082754 8.425488 9.242993 5.706002 6.799972 38 H 11.007771 9.174147 10.884084 7.083640 8.937511 39 H 9.486307 7.381425 9.486342 5.055311 8.092461 40 H 7.157373 6.448764 7.553619 2.814706 5.629187 41 H 3.371398 5.128032 4.042785 3.179070 4.515192 42 H 3.388392 7.834744 4.611971 6.934998 6.025913 43 H 2.133653 7.924416 3.976084 6.558098 4.528852 44 H 2.785122 5.162859 2.717443 3.615224 2.595565 45 H 4.093636 4.587899 3.808332 2.507213 3.089914 46 H 4.294064 7.284418 6.152566 2.665235 3.062199 47 H 4.448210 8.523812 6.767997 3.942086 2.518462 48 H 3.120810 7.771660 5.644183 3.757200 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957762 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879630 10.194097 7.491494 5.571820 42 H 11.068997 12.228257 13.945840 11.707587 9.593803 43 H 9.642446 11.080585 13.085185 11.601541 9.275524 44 H 5.970036 7.005045 8.972217 8.267516 6.075638 45 H 4.825217 5.458145 7.269068 6.604372 4.537474 46 H 5.807190 6.869174 8.447674 6.360212 4.012905 47 H 5.387700 6.975029 8.873095 7.526436 5.129192 48 H 6.709989 8.108903 9.924237 8.078588 5.685025 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941256 4.488308 0.000000 45 H 4.550865 7.162900 6.057595 1.779488 0.000000 46 H 3.532099 6.495034 6.137277 4.755937 4.368282 47 H 4.903765 6.924685 6.030563 4.929583 4.843699 48 H 3.521073 5.198990 4.637161 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241365444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000018 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2729. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3230 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2729. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 -0.000004316 -0.000002164 2 9 -0.000001289 -0.000001873 -0.000000540 3 9 0.000001875 0.000004355 0.000001601 4 8 0.000000741 0.000001385 0.000000329 5 7 -0.000002740 0.000000939 0.000001624 6 7 -0.000003252 0.000002241 0.000001881 7 7 -0.000004109 0.000003680 0.000003003 8 7 0.000000773 -0.000001087 -0.000000839 9 7 0.000001336 0.000001607 0.000000529 10 6 -0.000003819 0.000002845 0.000002566 11 6 -0.000003369 0.000001657 0.000001707 12 6 -0.000002112 -0.000000160 0.000000584 13 6 0.000000167 -0.000000150 0.000000022 14 6 0.000000652 -0.000001592 -0.000001053 15 6 0.000002917 -0.000001249 -0.000001516 16 6 0.000000758 -0.000002347 -0.000001319 17 6 0.000000007 -0.000004059 -0.000002014 18 6 0.000000548 -0.000002247 -0.000001253 19 6 0.000000823 0.000001146 -0.000000214 20 6 0.000000610 -0.000001447 -0.000000909 21 6 -0.000000160 -0.000002260 -0.000000931 22 6 0.000000115 -0.000001532 -0.000000675 23 6 0.000001034 0.000000115 -0.000000129 24 6 0.000001775 0.000000949 0.000000118 25 6 0.000001543 0.000000191 -0.000000377 26 6 0.000000342 0.000000583 0.000000383 27 6 0.000000983 0.000002298 0.000000739 28 6 0.000001287 0.000002802 0.000000945 29 6 0.000000523 0.000001761 0.000000826 30 6 -0.000000235 0.000000299 0.000000030 31 6 -0.000000368 -0.000000301 -0.000000001 32 1 -0.000004121 0.000004270 0.000003312 33 1 -0.000003617 0.000001315 0.000001690 34 1 0.000000730 0.000000865 0.000000228 35 1 0.000000330 -0.000002523 -0.000001291 36 1 -0.000000280 -0.000004953 -0.000002313 37 1 -0.000000892 -0.000003506 -0.000001433 38 1 -0.000000587 -0.000002074 -0.000000893 39 1 0.000002350 0.000002276 0.000000352 40 1 0.000002098 0.000000809 -0.000000218 41 1 0.000001500 0.000003016 0.000001036 42 1 0.000000706 0.000002341 0.000000921 43 1 -0.000000757 -0.000000564 -0.000000057 44 1 -0.000002619 -0.000001309 0.000000239 45 1 -0.000002214 -0.000000891 0.000000149 46 1 0.000003467 -0.000000228 -0.000001158 47 1 0.000003558 -0.000002300 -0.000002197 48 1 0.000003107 -0.000000779 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004953 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000639 RMS 0.000000109 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 2.23D-11 DEPred=-1.05D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.33061962D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 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-3.10695 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.719219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964142 7.929863 6.648857 2 9 0 -2.037564 10.789958 2.893237 3 9 0 2.327121 9.578262 -0.075651 4 8 0 1.106910 8.410584 4.411564 5 7 0 1.141283 11.148651 5.065995 6 7 0 2.166220 10.869285 5.895509 7 7 0 2.746669 12.497932 4.439399 8 7 0 -0.478322 7.356355 6.487921 9 7 0 3.707292 4.247115 12.059663 10 6 0 3.101899 11.703055 5.483601 11 6 0 1.508052 12.114879 4.201997 12 6 0 -0.086999 10.386181 5.128834 13 6 0 -0.047953 9.169274 4.169092 14 6 0 -1.328005 8.296905 4.356264 15 6 0 -1.292914 7.067539 3.438556 16 6 0 -1.457419 7.850995 5.789334 17 6 0 -2.195872 7.247588 8.025624 18 6 0 -0.874426 7.014051 7.765964 19 6 0 2.936649 4.718753 11.336207 20 6 0 0.109126 6.433437 8.698339 21 6 0 -0.140635 6.390698 10.075605 22 6 0 0.781052 5.827091 10.943558 23 6 0 1.976467 5.303358 10.438324 24 6 0 2.241996 5.350291 9.066021 25 6 0 1.311279 5.912948 8.205230 26 6 0 0.046128 9.669478 2.732560 27 6 0 1.161501 9.374749 1.949898 28 6 0 1.245186 9.874589 0.659130 29 6 0 0.256634 10.669365 0.100962 30 6 0 -0.860704 10.970381 0.873284 31 6 0 -0.943754 10.468672 2.161031 32 1 0 4.072749 11.744204 5.955818 33 1 0 0.845933 12.498882 3.437770 34 1 0 1.017186 8.018939 5.297465 35 1 0 -2.197845 8.911718 4.109482 36 1 0 -2.752788 7.038118 8.926532 37 1 0 -1.053577 6.817823 10.477040 38 1 0 0.587965 5.796962 12.009896 39 1 0 3.171730 4.944771 8.683200 40 1 0 1.506410 5.947912 7.139683 41 1 0 1.959966 8.766570 2.354902 42 1 0 0.366798 11.039895 -0.910997 43 1 0 -1.666932 11.587413 0.494325 44 1 0 -0.928719 11.038046 4.887293 45 1 0 -0.183377 10.043583 6.160904 46 1 0 -0.398702 6.477209 3.647622 47 1 0 -2.175122 6.444831 3.602899 48 1 0 -1.273790 7.373854 2.390217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810756 0.000000 3 F 8.713994 5.415992 0.000000 4 O 4.670122 4.225452 4.794526 0.000000 5 N 5.451657 3.867118 5.505347 2.815399 0.000000 6 N 5.960566 5.166403 6.111250 3.060954 1.347826 7 N 7.639523 5.310054 5.393159 4.404089 2.188708 8 N 2.556190 5.209857 7.475818 2.817023 4.361938 9 N 9.345987 12.642607 13.326359 9.087898 10.155146 10 C 7.238207 5.827332 6.001692 3.996199 2.079849 11 C 6.595604 4.004954 5.040196 3.731840 1.347073 12 C 4.076999 2.994266 5.793736 2.417205 1.447062 13 C 4.023622 2.865828 4.881197 1.402894 2.477226 14 C 2.840361 2.976446 5.885889 2.438194 3.838431 15 C 3.720570 3.835137 5.635427 2.917133 5.022882 16 C 1.736437 4.166707 7.190566 2.964317 4.260400 17 C 1.717912 6.238175 9.566617 5.032133 5.925732 18 C 2.540384 6.273263 8.849633 4.138599 5.333651 19 C 8.191569 11.527621 12.418408 8.057807 9.158739 20 C 3.985553 7.568801 9.580831 4.825052 6.040903 21 C 4.699343 8.633553 10.922380 6.141472 7.026922 22 C 6.073927 9.868248 11.742427 7.031897 7.936909 23 C 6.757825 10.155961 11.355238 6.836141 7.982913 24 C 6.292913 9.274043 10.072396 5.684874 7.129710 25 C 4.976893 7.950927 9.112599 4.546632 6.107068 26 C 5.236924 2.371300 3.619019 2.351409 2.971907 27 C 6.417853 3.623081 2.345834 2.644313 3.585693 28 C 7.574777 4.074995 1.341005 4.030284 4.588517 29 C 7.794434 3.615893 2.347044 4.940278 5.065951 30 C 6.857584 2.344731 3.605648 4.789936 4.649576 31 C 5.537879 1.354906 4.061305 3.675030 3.639858 32 H 8.034135 6.901152 6.642073 4.721646 3.120891 33 H 6.760450 3.395804 4.802922 4.210767 2.135760 34 H 4.205373 4.773924 5.746111 0.972758 3.140713 35 H 2.828371 2.243374 6.199591 3.356157 4.131412 36 H 2.455134 7.140623 10.644112 6.096382 6.853030 37 H 4.420619 8.617433 11.419651 6.632842 7.270000 38 H 6.775505 10.720862 12.782150 8.052017 8.784333 39 H 7.120270 9.737896 9.944852 5.875562 7.462910 40 H 4.914761 7.351017 8.118747 3.696889 5.610810 41 H 6.586727 4.512665 2.588674 2.254837 3.700618 42 H 8.827166 4.507285 2.583996 5.982532 6.027942 43 H 7.275899 2.555012 4.507107 5.755971 5.383191 44 H 4.111795 2.295069 6.112469 3.357627 2.080644 45 H 3.526835 3.830499 6.738971 2.718771 2.043214 46 H 4.207030 4.674908 5.559623 2.566790 5.119151 47 H 3.479329 4.404846 6.604568 3.910225 5.938444 48 H 4.615458 3.536403 4.889425 3.290651 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436804 6.405687 0.000000 9 N 9.177409 11.272408 7.630927 0.000000 10 C 1.319218 1.359550 5.720178 9.960026 0.000000 11 C 2.202877 1.318052 5.640450 11.334958 2.086253 12 C 2.428616 3.600623 3.343665 10.006056 3.468297 13 C 3.282242 4.354646 2.974704 10.029488 4.250829 14 C 4.603913 5.853076 2.480031 10.054719 5.700595 15 C 5.696972 6.841716 3.169479 10.357622 6.707055 16 C 4.717214 6.410203 1.300509 8.887025 5.976556 17 C 6.056560 8.053311 2.307886 7.753945 7.374241 18 C 5.254232 7.365549 1.381111 6.861773 6.557980 19 C 8.247654 10.397965 6.490366 1.157463 9.113769 20 C 5.635977 7.865958 2.466337 5.387514 6.860036 21 C 6.546184 8.797820 3.730685 4.830939 7.734446 22 C 7.268095 9.521967 4.876206 3.507833 8.350114 23 C 7.186983 9.399053 5.083943 2.596179 8.171414 24 C 6.365311 8.529308 4.251004 3.510837 7.343758 25 C 5.534529 7.720352 2.869712 4.834514 6.643713 26 C 3.992314 4.266893 4.441657 11.393023 4.587090 27 C 4.337158 4.297051 5.230352 11.618133 4.655449 28 C 5.409010 4.840125 6.579270 12.950003 5.483265 29 C 6.104363 5.325971 7.232526 14.005815 6.175504 30 C 5.864745 5.297521 6.688165 13.827652 6.123239 31 C 4.876346 4.788327 5.350244 12.582643 5.378706 32 H 2.098565 2.150842 6.344178 9.674545 1.080385 33 H 3.230978 2.148502 6.123940 12.272573 3.147721 34 H 3.130880 4.877373 2.023054 8.196990 4.237144 35 H 5.105587 6.117025 3.321578 10.946896 6.145490 36 H 6.932646 8.954773 3.349820 7.703171 8.239707 37 H 6.911719 9.119135 4.066203 5.637296 8.128216 38 H 8.099696 10.338057 5.836171 3.483490 9.153924 39 H 6.624360 8.674144 4.894678 3.489133 7.477748 40 H 5.118909 7.192533 2.519458 5.651796 6.197569 41 H 4.123087 4.345928 5.001580 10.847166 4.440238 42 H 7.042410 6.034600 8.308229 15.017948 6.986518 43 H 6.661948 5.989368 7.432216 14.714595 6.902753 44 H 3.259391 3.979994 4.039767 10.911106 4.128402 45 H 2.504560 4.191965 2.723074 9.139568 3.742408 46 H 5.560769 6.838814 2.974312 9.622626 6.552442 47 H 6.609016 7.846259 3.468912 10.533262 7.683287 48 H 6.028165 6.827841 4.174237 11.317502 6.888952 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331489 1.550320 0.000000 14 C 4.758565 2.549909 1.560318 0.000000 15 C 5.822704 3.914672 2.549686 1.534522 0.000000 16 C 5.430871 2.956599 2.519849 1.506411 2.483348 17 C 7.213160 4.763349 4.814486 3.913881 4.678562 18 C 6.663070 4.352672 4.273820 3.671172 4.347925 19 C 10.374995 8.932730 8.948885 8.928048 9.261689 20 C 7.379218 5.329541 5.293728 4.938772 5.480247 21 C 8.365625 6.359033 6.528092 6.144456 6.770250 22 C 9.247348 7.439747 7.599397 7.344423 7.884485 23 C 9.247053 7.634374 7.638512 7.541373 7.924515 24 C 8.364033 6.803371 6.618794 6.603731 6.863884 25 C 7.384344 5.606176 5.361118 5.240573 5.553025 26 C 3.205691 2.504699 1.524033 2.531523 3.010241 27 C 3.563756 3.561935 2.535708 3.626290 3.682862 28 C 4.199989 4.691983 3.806509 4.772756 4.695391 29 C 4.524825 5.047551 4.346576 5.123206 5.149154 30 C 4.242784 4.364587 3.842772 4.415540 4.690373 31 C 3.589832 3.090095 2.554055 3.111795 3.649888 32 H 3.129050 4.453272 5.177146 6.603831 7.549711 33 H 1.081621 2.862440 3.524223 4.819361 5.837306 34 H 4.268222 2.617536 1.931584 2.542251 3.114043 35 H 4.899231 2.769258 2.166085 1.093398 2.161027 36 H 8.139378 5.721754 5.872921 4.949940 5.678907 37 H 8.602145 6.501597 6.806675 6.302928 7.046978 38 H 10.085927 8.298525 8.558919 8.276397 8.866789 39 H 8.617392 7.270610 6.970650 7.085675 7.207321 40 H 6.830921 5.126470 4.649477 4.615094 4.773690 41 H 3.850605 3.808925 2.735908 3.877729 3.826518 42 H 5.347968 6.092030 5.429414 6.175790 6.119874 43 H 4.909743 5.041609 4.687472 5.084967 5.407185 44 H 2.750827 1.091679 2.187206 2.820510 4.242217 45 H 3.314892 1.091709 2.179466 2.760033 4.183191 46 H 5.977153 4.191803 2.764448 2.162653 1.091702 47 H 6.787792 4.714125 3.502572 2.171484 1.092275 48 H 5.787790 4.240591 2.809023 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715773 3.026663 2.502291 3.722122 1.400382 22 C 5.972686 4.403889 3.774465 2.455439 2.420775 23 C 6.316260 5.197073 4.265627 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456649 2.420234 25 C 4.154308 3.756812 2.486502 3.724372 1.399728 26 C 3.861528 6.237679 5.764882 10.338642 6.787226 27 C 4.890995 7.260248 6.598827 10.626959 7.436414 28 C 6.141499 8.544428 7.948744 11.976798 8.818222 29 C 6.575619 8.973494 8.566964 12.993190 9.585391 30 C 5.852708 8.172994 7.947439 12.766186 9.097028 31 C 4.503406 6.807101 6.584412 11.502302 7.754229 32 H 6.765172 7.987443 7.079937 8.921674 7.171887 33 H 5.695448 7.607697 7.195572 11.282145 8.062635 34 H 2.528598 4.285041 3.268254 7.144367 3.860613 35 H 2.120204 4.255056 4.326944 9.806607 5.702771 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817170 2.738427 2.724065 4.589789 2.159493 38 H 6.862802 5.072326 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772195 4.022554 2.682772 4.600786 2.148847 41 H 4.930733 7.192731 6.354896 9.899626 7.007732 42 H 7.641419 10.040520 9.645606 14.019806 10.659511 43 H 6.483968 8.708290 8.626728 13.635170 9.850060 44 H 3.354176 5.081571 4.947952 9.821560 6.066598 45 H 2.562946 3.917257 3.497404 8.054325 4.422362 46 H 2.755921 4.794810 4.180342 8.563357 5.076371 47 H 2.696829 4.495035 4.398515 9.429401 5.584033 48 H 3.437351 5.711741 5.402556 10.237583 6.526043 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043978 9.095303 9.064657 7.974330 6.757384 27 C 8.753698 9.675564 9.449538 8.246390 7.150921 28 C 10.135483 11.061968 10.819592 9.598893 8.523063 29 C 10.860862 11.886317 11.773398 10.611621 9.455947 30 C 10.304112 11.426252 11.474088 10.408320 9.168019 31 C 8.939539 10.082262 10.184387 9.166554 7.897603 32 H 7.961487 8.409818 8.122300 7.342148 6.832943 33 H 9.074364 10.042602 10.102545 9.204812 8.143693 34 H 5.179029 6.061215 5.892626 4.777433 3.602331 35 H 6.795755 8.068045 8.396391 7.547400 6.171039 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346649 9.153983 8.794079 7.535890 6.541429 42 H 11.940600 12.956674 12.818189 11.637390 10.501582 43 H 11.006197 12.180329 12.314496 11.298469 10.026333 44 H 7.009815 8.170418 8.493568 7.737298 6.503302 45 H 5.354464 6.448466 6.740251 6.029025 4.845144 46 H 6.433743 7.419243 7.289238 6.132070 4.900430 47 H 6.785130 7.937622 8.078471 7.110180 5.798219 48 H 7.830443 8.931658 8.923181 7.811653 6.529258 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489724 6.288519 7.070880 7.125301 33 H 3.023662 3.474701 3.842806 3.850804 3.438825 34 H 3.200932 3.614588 5.000957 5.882757 5.640111 35 H 2.739622 4.020373 4.968552 5.018169 4.061898 36 H 7.288572 8.333962 9.611416 10.006661 9.159557 37 H 8.325759 9.173690 10.536579 11.145134 10.464850 38 H 10.067717 10.692664 12.078861 12.871395 12.364750 39 H 8.215982 8.306810 9.612512 10.720241 10.656608 40 H 5.950227 6.228647 7.581860 8.567243 8.372346 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894575 4.944689 4.015156 45 H 3.456323 4.470861 5.686727 6.108036 5.410790 46 H 3.350491 3.703004 4.814109 5.530139 5.300848 47 H 4.011208 4.738131 5.668115 6.001974 5.446016 48 H 2.670070 3.182468 3.949124 4.294564 3.925141 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992456 4.162024 0.000000 34 H 4.436630 4.862869 4.853625 0.000000 35 H 2.791650 7.124063 4.752212 3.541861 0.000000 36 H 7.798289 8.806835 8.537988 5.323988 5.198299 37 H 9.082773 8.425550 9.243045 5.706027 6.799967 38 H 11.007778 9.174163 10.884099 7.083654 8.937505 39 H 9.486273 7.381242 9.486225 5.055272 8.092460 40 H 7.157342 6.448614 7.553515 2.814651 5.629189 41 H 3.371397 5.128036 4.042749 3.179067 4.515197 42 H 3.388391 7.834747 4.611940 6.934996 6.025922 43 H 2.133654 7.924420 3.976070 6.558098 4.528860 44 H 2.785124 5.162856 2.717452 3.615217 2.595562 45 H 4.093636 4.587894 3.808336 2.507202 3.089908 46 H 4.294043 7.284427 6.152536 2.665267 3.062199 47 H 4.448207 8.523818 6.767981 3.942106 2.518466 48 H 3.120793 7.771676 5.644157 3.757232 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310828 0.000000 38 H 4.712561 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745751 4.295140 4.958357 2.482343 0.000000 41 H 8.269457 8.879650 10.194110 7.491454 5.571775 42 H 11.069011 12.228276 13.945850 11.707553 9.593771 43 H 9.642473 11.080605 13.085193 11.601509 9.275498 44 H 5.970101 7.005080 8.972222 8.267442 6.075573 45 H 4.825287 5.458188 7.269077 6.604287 4.537391 46 H 5.807171 6.869194 8.447714 6.360299 4.012991 47 H 5.387649 6.975013 8.873105 7.526518 5.129274 48 H 6.709961 8.108907 9.924261 8.078659 5.685090 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941257 4.488311 0.000000 45 H 4.550860 7.162898 6.057595 1.779487 0.000000 46 H 3.532084 6.495005 6.137253 4.755937 4.368292 47 H 4.903766 6.924682 6.030558 4.929585 4.843702 48 H 3.521091 5.198980 4.637138 4.447558 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368833 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243907004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000041 -0.000023 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3476. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3476. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2197 1117. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000004563 -0.000002162 2 9 -0.000001114 -0.000001862 -0.000000521 3 9 0.000002053 0.000004362 0.000001425 4 8 0.000000706 0.000000968 0.000000638 5 7 -0.000003150 0.000001457 0.000001120 6 7 -0.000002503 0.000001610 0.000001805 7 7 -0.000003916 0.000002207 0.000002326 8 7 0.000000719 -0.000001540 -0.000000958 9 7 0.000001114 0.000001714 0.000000162 10 6 -0.000003859 0.000004160 0.000003322 11 6 -0.000004131 0.000002193 0.000002644 12 6 -0.000001809 -0.000000895 0.000000101 13 6 -0.000000491 0.000000378 0.000000086 14 6 0.000001594 -0.000001506 -0.000000946 15 6 0.000002871 -0.000001106 -0.000001293 16 6 0.000000349 -0.000002136 -0.000001162 17 6 0.000000015 -0.000003759 -0.000001687 18 6 0.000000373 -0.000002322 -0.000001330 19 6 0.000001427 0.000000745 0.000000664 20 6 0.000000615 -0.000001425 -0.000000797 21 6 -0.000000092 -0.000002252 -0.000001275 22 6 0.000000033 -0.000001396 -0.000000879 23 6 0.000000870 0.000000203 -0.000000245 24 6 0.000001427 0.000001095 -0.000000163 25 6 0.000001487 0.000000160 -0.000000335 26 6 0.000000080 0.000000633 -0.000000025 27 6 0.000001227 0.000002089 0.000000752 28 6 0.000000827 0.000002858 0.000001196 29 6 0.000000808 0.000001935 0.000000483 30 6 -0.000000210 0.000000146 0.000000380 31 6 -0.000000549 -0.000000392 -0.000000120 32 1 -0.000004060 0.000004243 0.000003331 33 1 -0.000003425 0.000001453 0.000001729 34 1 0.000000652 0.000000929 0.000000098 35 1 0.000000283 -0.000002457 -0.000001427 36 1 -0.000000209 -0.000004881 -0.000002318 37 1 -0.000000907 -0.000003390 -0.000001400 38 1 -0.000000529 -0.000002050 -0.000000781 39 1 0.000002424 0.000002157 0.000000372 40 1 0.000002063 0.000000789 -0.000000297 41 1 0.000001469 0.000003143 0.000000997 42 1 0.000000682 0.000002308 0.000000974 43 1 -0.000000803 -0.000000611 -0.000000044 44 1 -0.000002750 -0.000001230 0.000000009 45 1 -0.000002191 -0.000000775 0.000000390 46 1 0.000003490 -0.000000167 -0.000001187 47 1 0.000003492 -0.000002370 -0.000002213 48 1 0.000003211 -0.000000849 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000834 RMS 0.000000136 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.27D-11 DEPred=-6.72D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.81416756D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584582D-03 Quartic linear search produced a step of -0.38817. Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 -0.00000 0.00000 0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 0.00000 -0.00000 1.92847 A29 1.88724 -0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 -0.00000 -0.00000 -0.00000 2.16388 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 0.00000 2.11179 A49 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 -0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 -0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 -0.00000 0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 -0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 0.00000 2.04759 A69 2.08824 -0.00000 -0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 -0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 -0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 -0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12136 0.00000 0.00001 -0.00000 0.00001 3.12137 D3 0.00747 -0.00000 -0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16885 -0.00000 0.00001 -0.00000 0.00000 1.16886 D6 -0.95557 0.00000 0.00001 -0.00000 0.00001 -0.95556 D7 -3.05166 0.00000 0.00001 -0.00000 0.00001 -3.05166 D8 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 -0.00000 0.00000 -0.00000 3.07891 D10 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0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.911192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964132 7.929888 6.648866 2 9 0 -2.037565 10.789949 2.893230 3 9 0 2.327128 9.578263 -0.075650 4 8 0 1.106914 8.410590 4.411568 5 7 0 1.141273 11.148662 5.065996 6 7 0 2.166213 10.869297 5.895507 7 7 0 2.746650 12.497955 4.439405 8 7 0 -0.478320 7.356350 6.487920 9 7 0 3.707282 4.247077 12.059652 10 6 0 3.101885 11.703077 5.483604 11 6 0 1.508033 12.114899 4.202006 12 6 0 -0.087005 10.386184 5.128831 13 6 0 -0.047951 9.169277 4.169091 14 6 0 -1.327998 8.296902 4.356263 15 6 0 -1.292898 7.067532 3.438562 16 6 0 -1.457415 7.850998 5.789335 17 6 0 -2.195863 7.247616 8.025633 18 6 0 -0.874422 7.014060 7.765967 19 6 0 2.936640 4.718724 11.336200 20 6 0 0.109128 6.433438 8.698339 21 6 0 -0.140624 6.390713 10.075608 22 6 0 0.781060 5.827097 10.943558 23 6 0 1.976462 5.303340 10.438320 24 6 0 2.241983 5.350258 9.066015 25 6 0 1.311269 5.912925 8.205226 26 6 0 0.046131 9.669476 2.732558 27 6 0 1.161506 9.374750 1.949899 28 6 0 1.245190 9.874587 0.659129 29 6 0 0.256636 10.669357 0.100957 30 6 0 -0.860704 10.970369 0.873276 31 6 0 -0.943754 10.468664 2.161025 32 1 0 4.072737 11.744228 5.955819 33 1 0 0.845911 12.498904 3.437782 34 1 0 1.017188 8.018943 5.297468 35 1 0 -2.197840 8.911710 4.109475 36 1 0 -2.752777 7.038158 8.926546 37 1 0 -1.053556 6.817856 10.477046 38 1 0 0.587980 5.796979 12.009898 39 1 0 3.171707 4.944720 8.683190 40 1 0 1.506393 5.947878 7.139677 41 1 0 1.959974 8.766577 2.354905 42 1 0 0.366800 11.039884 -0.911003 43 1 0 -1.666935 11.587396 0.494315 44 1 0 -0.928727 11.038045 4.887285 45 1 0 -0.183386 10.043589 6.160901 46 1 0 -0.398685 6.477207 3.647635 47 1 0 -2.175105 6.444821 3.602905 48 1 0 -1.273770 7.373840 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810745 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670117 4.225453 4.794528 0.000000 5 N 5.451635 3.867118 5.505355 2.815403 0.000000 6 N 5.960546 5.166403 6.111250 3.060952 1.347826 7 N 7.639501 5.310052 5.393173 4.404095 2.188708 8 N 2.556190 5.209860 7.475820 2.817025 4.361947 9 N 9.345987 12.642616 13.326362 9.087901 10.155171 10 C 7.238187 5.827331 6.001698 3.996203 2.079849 11 C 6.595581 4.004954 5.040216 3.731851 1.347073 12 C 4.076978 2.994266 5.793738 2.417205 1.447061 13 C 4.023615 2.865827 4.881198 1.402895 2.477228 14 C 2.840362 2.976447 5.885889 2.438192 3.838431 15 C 3.720581 3.835140 5.635428 2.917130 5.022883 16 C 1.736436 4.166705 7.190567 2.964316 4.260397 17 C 1.717912 6.238168 9.566616 5.032128 5.925714 18 C 2.540383 6.273262 8.849634 4.138598 5.333649 19 C 8.191569 11.527630 12.418412 8.057811 9.158762 20 C 3.985553 7.568803 9.580832 4.825051 6.040909 21 C 4.699342 8.633552 10.922376 6.141466 7.026916 22 C 6.073926 9.868249 11.742424 7.031893 7.936911 23 C 6.757824 10.155968 11.355241 6.836144 7.982932 24 C 6.292911 9.274052 10.072403 5.684882 7.129741 25 C 4.976891 7.950934 9.112605 4.546640 6.107095 26 C 5.236918 2.371300 3.619019 2.351410 2.971912 27 C 6.417850 3.623081 2.345834 2.644315 3.585699 28 C 7.574774 4.074994 1.341005 4.030286 4.588524 29 C 7.794430 3.615893 2.347044 4.940280 5.065958 30 C 6.857577 2.344731 3.605647 4.789937 4.649581 31 C 5.537871 1.354906 4.061304 3.675030 3.639861 32 H 8.034116 6.901151 6.642075 4.721647 3.120891 33 H 6.760428 3.395807 4.802953 4.210783 2.135760 34 H 4.205367 4.773924 5.746113 0.972757 3.140719 35 H 2.828371 2.243373 6.199588 3.356156 4.131412 36 H 2.455134 7.140614 10.644111 6.096377 6.853007 37 H 4.420620 8.617428 11.419643 6.632832 7.269980 38 H 6.775505 10.720862 12.782144 8.052011 8.784328 39 H 7.120268 9.737908 9.944864 5.875575 7.462952 40 H 4.914758 7.351027 8.118759 3.696906 5.610849 41 H 6.586726 4.512665 2.588674 2.254839 3.700624 42 H 8.827162 4.507285 2.583996 5.982534 6.027948 43 H 7.275890 2.555011 4.507107 5.755971 5.383195 44 H 4.111772 2.295066 6.112469 3.357627 2.080643 45 H 3.526810 3.830498 6.738974 2.718773 2.043214 46 H 4.207040 4.674912 5.559627 2.566787 5.119152 47 H 3.479348 4.404848 6.604568 3.910222 5.938444 48 H 4.615470 3.536410 4.889424 3.290647 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436812 6.405696 0.000000 9 N 9.177438 11.272442 7.630927 0.000000 10 C 1.319218 1.359549 5.720188 9.960063 0.000000 11 C 2.202878 1.318052 5.640460 11.334986 2.086254 12 C 2.428617 3.600622 3.343672 10.006074 3.468298 13 C 3.282240 4.354648 2.974708 10.029495 4.250830 14 C 4.603911 5.853077 2.480030 10.054716 5.700595 15 C 5.696968 6.841720 3.169469 10.357603 6.707055 16 C 4.717211 6.410201 1.300509 8.887025 5.976554 17 C 6.056543 8.053293 2.307886 7.753945 7.374224 18 C 5.254231 7.365547 1.381110 6.861773 6.557979 19 C 8.247682 10.397996 6.490366 1.157463 9.113802 20 C 5.635984 7.865965 2.466337 5.387514 6.860045 21 C 6.546179 8.797814 3.730684 4.830940 7.734441 22 C 7.268098 9.521969 4.876205 3.507834 8.350118 23 C 7.187005 9.399077 5.083943 2.596179 8.171440 24 C 6.365348 8.529348 4.251003 3.510837 7.343800 25 C 5.534560 7.720385 2.869712 4.834514 6.643748 26 C 3.992313 4.266898 4.441660 11.393029 4.587093 27 C 4.337157 4.297061 5.230354 11.618137 4.655454 28 C 5.409010 4.840137 6.579271 12.950007 5.483270 29 C 6.104364 5.325980 7.232528 14.005821 6.175508 30 C 5.864746 5.297527 6.688166 13.827659 6.123242 31 C 4.876346 4.788331 5.350247 12.582650 5.378708 32 H 2.098565 2.150842 6.344188 9.674586 1.080385 33 H 3.230979 2.148501 6.123952 12.272601 3.147721 34 H 3.130883 4.877382 2.023054 8.196994 4.237151 35 H 5.105586 6.117024 3.321579 10.946898 6.145490 36 H 6.932624 8.954748 3.349821 7.703171 8.239683 37 H 6.911699 9.119111 4.066202 5.637297 8.128194 38 H 8.099692 10.338051 5.836170 3.483492 9.153919 39 H 6.624410 8.674200 4.894678 3.489131 7.477808 40 H 5.118954 7.192580 2.519458 5.651795 6.197619 41 H 4.123085 4.345938 5.001582 10.847169 4.440242 42 H 7.042411 6.034610 8.308231 15.017953 6.986523 43 H 6.661949 5.989373 7.432217 14.714602 6.902755 44 H 3.259393 3.979991 4.039774 10.911126 4.128402 45 H 2.504564 4.191965 2.723083 9.139590 3.742410 46 H 5.560763 6.838818 2.974298 9.622602 6.552441 47 H 6.609013 7.846262 3.468901 10.533239 7.683287 48 H 6.028162 6.827846 4.174228 11.317483 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331495 1.550320 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430870 2.956595 2.519849 1.506411 2.483348 17 C 7.213142 4.763334 4.814481 3.913881 4.678568 18 C 6.663068 4.352670 4.273820 3.671171 4.347921 19 C 10.375021 8.932747 8.948891 8.928047 9.261673 20 C 7.379224 5.329546 5.293730 4.938770 5.480238 21 C 8.365618 6.359030 6.528089 6.144454 6.770243 22 C 9.247350 7.439749 7.599397 7.344421 7.884475 23 C 9.247074 7.634388 7.638517 7.541371 7.924500 24 C 8.364067 6.803392 6.618803 6.603728 6.863864 25 C 7.384373 5.606195 5.361127 5.240571 5.553007 26 C 3.205702 2.504700 1.524034 2.531523 3.010242 27 C 3.563774 3.561937 2.535709 3.626290 3.682862 28 C 4.200008 4.691985 3.806509 4.772755 4.695392 29 C 4.524841 5.047553 4.346576 5.123206 5.149156 30 C 4.242795 4.364588 3.842772 4.415539 4.690376 31 C 3.589840 3.090096 2.554055 3.111794 3.649891 32 H 3.129051 4.453273 5.177145 6.603829 7.549709 33 H 1.081621 2.862440 3.524233 4.819368 5.837320 34 H 4.268234 2.617539 1.931585 2.542247 3.114034 35 H 4.899232 2.769257 2.166084 1.093398 2.161027 36 H 8.139354 5.721735 5.872915 4.949941 5.678915 37 H 8.602123 6.501583 6.806667 6.302926 7.046976 38 H 10.085920 8.298523 8.558917 8.276395 8.866781 39 H 8.617441 7.270640 6.970664 7.085673 7.207298 40 H 6.830963 5.126497 4.649491 4.615092 4.773668 41 H 3.850623 3.808926 2.735909 3.877730 3.826518 42 H 5.347984 6.092032 5.429415 6.175790 6.119877 43 H 4.909751 5.041610 4.687472 5.084966 5.407187 44 H 2.750823 1.091679 2.187205 2.820508 4.242215 45 H 3.314890 1.091709 2.179466 2.760031 4.183188 46 H 5.977162 4.191800 2.764447 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787800 4.240591 2.809022 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724373 1.399728 26 C 3.861528 6.237675 5.764882 10.338648 6.787227 27 C 4.890996 7.260246 6.598827 10.626963 7.436415 28 C 6.141499 8.544426 7.948744 11.976802 8.818223 29 C 6.575618 8.973491 8.566964 12.993196 9.585392 30 C 5.852706 8.172989 7.947438 12.766193 9.097029 31 C 4.503405 6.807096 6.584411 11.502309 7.754230 32 H 6.765170 7.987427 7.079937 8.921711 7.171897 33 H 5.695449 7.607680 7.195572 11.282170 8.062642 34 H 2.528596 4.285035 3.268252 7.144371 3.860612 35 H 2.120205 4.255057 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817169 2.738427 2.724065 4.589789 2.159493 38 H 6.862801 5.072326 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672974 3.405275 40 H 3.772194 4.022553 2.682771 4.600787 2.148847 41 H 4.930734 7.192731 6.354897 9.899629 7.007733 42 H 7.641418 10.040518 9.645605 14.019812 10.659512 43 H 6.483965 8.708284 8.626727 13.635177 9.850061 44 H 3.354172 5.081556 4.947951 9.821578 6.066604 45 H 2.562941 3.917238 3.497401 8.054345 4.422369 46 H 2.755920 4.794815 4.180335 8.563334 5.076357 47 H 2.696830 4.495046 4.398511 9.429380 5.584022 48 H 3.437351 5.711747 5.402552 10.237566 6.526034 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095302 9.064661 7.974339 6.757392 27 C 8.753695 9.675562 9.449541 8.246398 7.150929 28 C 10.135479 11.061966 10.819595 9.598900 8.523070 29 C 10.860859 11.886316 11.773402 10.611629 9.455954 30 C 10.304109 11.426251 11.474092 10.408327 9.168025 31 C 8.939537 10.082262 10.184392 9.166563 7.897610 32 H 7.961482 8.409823 8.122329 7.342195 6.832981 33 H 9.074358 10.042604 10.102565 9.204844 8.143721 34 H 5.179023 6.061212 5.892629 4.777442 3.602340 35 H 6.795756 8.068047 8.396393 7.547400 6.171040 36 H 2.926238 4.245351 5.259349 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794082 7.535898 6.541437 42 H 11.940598 12.956673 12.818193 11.637398 10.501588 43 H 11.006194 12.180329 12.314501 11.298476 10.026339 44 H 7.009814 8.170422 8.493583 7.737319 6.503320 45 H 5.354462 6.448470 6.740268 6.029050 4.845167 46 H 6.433732 7.419228 7.289217 6.132045 4.900407 47 H 6.785125 7.937612 8.078452 7.110155 5.798196 48 H 7.830436 8.931647 8.923165 7.811634 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489725 6.288521 7.070882 7.125302 33 H 3.023682 3.474728 3.842835 3.850830 3.438844 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020371 4.968549 5.018166 4.061895 36 H 7.288567 8.333960 9.611413 10.006657 9.159551 37 H 8.325751 9.173682 10.536571 11.145128 10.464843 38 H 10.067714 10.692660 12.078857 12.871392 12.364748 39 H 8.215994 8.306822 9.612524 10.720253 10.656620 40 H 5.950240 6.228659 7.581872 8.567253 8.372356 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944689 4.015155 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350494 3.703007 4.814113 5.530144 5.300852 47 H 4.011208 4.738131 5.668115 6.001975 5.446018 48 H 2.670071 3.182467 3.949124 4.294566 3.925145 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862875 4.853639 0.000000 35 H 2.791647 7.124063 4.752216 3.541858 0.000000 36 H 7.798282 8.806812 8.537964 5.323982 5.198300 37 H 9.082767 8.425527 9.243025 5.706016 6.799968 38 H 11.007776 9.174158 10.884094 7.083648 8.937507 39 H 9.486285 7.381309 9.486270 5.055286 8.092460 40 H 7.157352 6.448667 7.553555 2.814670 5.629188 41 H 3.371398 5.128036 4.042775 3.179069 4.515196 42 H 3.388392 7.834750 4.611965 6.934997 6.025919 43 H 2.133653 7.924421 3.976084 6.558098 4.528856 44 H 2.785123 5.162858 2.717445 3.615219 2.595560 45 H 4.093636 4.587898 3.808333 2.507206 3.089907 46 H 4.294047 7.284423 6.152552 2.665257 3.062199 47 H 4.448208 8.523816 6.767993 3.942098 2.518466 48 H 3.120797 7.771674 5.644175 3.757224 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879642 10.194105 7.491467 5.571790 42 H 11.069008 12.228269 13.945847 11.707564 9.593781 43 H 9.642466 11.080598 13.085191 11.601521 9.275506 44 H 5.970082 7.005070 8.972223 8.267470 6.075597 45 H 4.825264 5.458173 7.269076 6.604321 4.537422 46 H 5.807178 6.869189 8.447701 6.360269 4.012962 47 H 5.387663 6.975016 8.873098 7.526486 5.129243 48 H 6.709970 8.108906 9.924253 8.078636 5.685069 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488309 0.000000 45 H 4.550863 7.162900 6.057595 1.779488 0.000000 46 H 3.532086 6.495011 6.137257 4.755935 4.368288 47 H 4.903767 6.924683 6.030559 4.929583 4.843699 48 H 3.521088 5.198983 4.637143 4.447558 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368834 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239994208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000013 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3308 1983. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1281 224. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 -0.000004312 -0.000002091 2 9 -0.000001194 -0.000001895 -0.000000547 3 9 0.000001991 0.000004343 0.000001503 4 8 0.000000800 0.000001273 0.000000396 5 7 -0.000002885 0.000001187 0.000001498 6 7 -0.000003041 0.000002038 0.000001836 7 7 -0.000003981 0.000003285 0.000002825 8 7 0.000000814 -0.000001274 -0.000000766 9 7 0.000001233 0.000001710 0.000000407 10 6 -0.000003868 0.000003202 0.000002784 11 6 -0.000003620 0.000001652 0.000001956 12 6 -0.000001968 -0.000000422 0.000000445 13 6 -0.000000026 0.000000137 0.000000006 14 6 0.000000929 -0.000001566 -0.000001074 15 6 0.000002933 -0.000001187 -0.000001430 16 6 0.000000601 -0.000002359 -0.000001253 17 6 0.000000001 -0.000004046 -0.000001943 18 6 0.000000494 -0.000002220 -0.000001345 19 6 0.000001334 0.000000786 0.000000323 20 6 0.000000585 -0.000001440 -0.000000843 21 6 -0.000000173 -0.000002250 -0.000001124 22 6 -0.000000120 -0.000001406 -0.000000676 23 6 0.000000857 0.000000225 -0.000000284 24 6 0.000001719 0.000001015 -0.000000190 25 6 0.000001456 0.000000218 -0.000000388 26 6 0.000000212 0.000000664 0.000000279 27 6 0.000001054 0.000002217 0.000000756 28 6 0.000001101 0.000002814 0.000001069 29 6 0.000000569 0.000001851 0.000000720 30 6 -0.000000221 0.000000231 0.000000183 31 6 -0.000000408 -0.000000310 -0.000000033 32 1 -0.000004104 0.000004270 0.000003314 33 1 -0.000003578 0.000001366 0.000001660 34 1 0.000000680 0.000000872 0.000000205 35 1 0.000000275 -0.000002538 -0.000001354 36 1 -0.000000252 -0.000004930 -0.000002338 37 1 -0.000000883 -0.000003497 -0.000001410 38 1 -0.000000559 -0.000002088 -0.000000796 39 1 0.000002435 0.000002236 0.000000370 40 1 0.000002104 0.000000812 -0.000000228 41 1 0.000001503 0.000003035 0.000001021 42 1 0.000000701 0.000002336 0.000000930 43 1 -0.000000754 -0.000000577 -0.000000052 44 1 -0.000002677 -0.000001275 0.000000139 45 1 -0.000002226 -0.000000859 0.000000261 46 1 0.000003469 -0.000000218 -0.000001156 47 1 0.000003532 -0.000002309 -0.000002209 48 1 0.000003151 -0.000000796 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000087 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 3.00D-11 DEPred=-3.91D-11 R=-7.67D-01 Trust test=-7.67D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.30961463D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.947113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.929839 6.648850 2 9 0 -2.037561 10.789967 2.893243 3 9 0 2.327112 9.578257 -0.075657 4 8 0 1.106906 8.410578 4.411560 5 7 0 1.141291 11.148643 5.065997 6 7 0 2.166225 10.869272 5.895514 7 7 0 2.746687 12.497911 4.439401 8 7 0 -0.478323 7.356360 6.487921 9 7 0 3.707301 4.247144 12.059671 10 6 0 3.101909 11.703035 5.483607 11 6 0 1.508068 12.114866 4.201999 12 6 0 -0.086995 10.386179 5.128835 13 6 0 -0.047955 9.169274 4.169091 14 6 0 -1.328008 8.296909 4.356264 15 6 0 -1.292926 7.067546 3.438552 16 6 0 -1.457422 7.850993 5.789333 17 6 0 -2.195879 7.247567 8.025616 18 6 0 -0.874429 7.014045 7.765962 19 6 0 2.936656 4.718775 11.336213 20 6 0 0.109125 6.433438 8.698338 21 6 0 -0.140644 6.390686 10.075602 22 6 0 0.781046 5.827086 10.943558 23 6 0 1.976471 5.303373 10.438327 24 6 0 2.242008 5.350319 9.066026 25 6 0 1.311289 5.912969 8.205233 26 6 0 0.046126 9.669478 2.732560 27 6 0 1.161495 9.374746 1.949895 28 6 0 1.245180 9.874588 0.659127 29 6 0 0.256630 10.669369 0.100963 30 6 0 -0.860704 10.970388 0.873287 31 6 0 -0.943754 10.468677 2.161034 32 1 0 4.072759 11.744179 5.955825 33 1 0 0.845953 12.498872 3.437770 34 1 0 1.017183 8.018936 5.297462 35 1 0 -2.197847 8.911726 4.109486 36 1 0 -2.752797 7.038086 8.926521 37 1 0 -1.053594 6.817795 10.477035 38 1 0 0.587952 5.796947 12.009894 39 1 0 3.171750 4.944815 8.683208 40 1 0 1.506426 5.947943 7.139688 41 1 0 1.959959 8.766563 2.354895 42 1 0 0.366794 11.039900 -0.910996 43 1 0 -1.666931 11.587424 0.494331 44 1 0 -0.928711 11.038049 4.887293 45 1 0 -0.183375 10.043581 6.160904 46 1 0 -0.398714 6.477213 3.647612 47 1 0 -2.175135 6.444840 3.602898 48 1 0 -1.273806 7.373863 2.390214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810767 0.000000 3 F 8.713996 5.415992 0.000000 4 O 4.670126 4.225452 4.794527 0.000000 5 N 5.451675 3.867119 5.505351 2.815398 0.000000 6 N 5.960580 5.166404 6.111259 3.060955 1.347826 7 N 7.639542 5.310057 5.393160 4.404083 2.188708 8 N 2.556190 5.209855 7.475818 2.817021 4.361929 9 N 9.345988 12.642601 13.326359 9.087895 10.155124 10 C 7.238223 5.827335 6.001700 3.996198 2.079849 11 C 6.595624 4.004957 5.040194 3.731835 1.347073 12 C 4.077017 2.994265 5.793737 2.417205 1.447062 13 C 4.023630 2.865827 4.881198 1.402894 2.477226 14 C 2.840361 2.976447 5.885888 2.438194 3.838431 15 C 3.720558 3.835135 5.635425 2.917135 5.022882 16 C 1.736437 4.166709 7.190566 2.964317 4.260401 17 C 1.717912 6.238182 9.566618 5.032135 5.925744 18 C 2.540384 6.273264 8.849634 4.138600 5.333651 19 C 8.191570 11.527616 12.418409 8.057805 9.158719 20 C 3.985553 7.568799 9.580831 4.825051 6.040895 21 C 4.699342 8.633554 10.922385 6.141476 7.026923 22 C 6.073926 9.868247 11.742431 7.031900 7.936905 23 C 6.757825 10.155957 11.355239 6.836139 7.982896 24 C 6.292913 9.274035 10.072392 5.684866 7.129682 25 C 4.976893 7.950920 9.112594 4.546623 6.107043 26 C 5.236930 2.371300 3.619019 2.351409 2.971910 27 C 6.417856 3.623081 2.345834 2.644314 3.585696 28 C 7.574780 4.074995 1.341005 4.030285 4.588520 29 C 7.794438 3.615893 2.347044 4.940278 5.065954 30 C 6.857590 2.344731 3.605648 4.789936 4.649579 31 C 5.537887 1.354906 4.061305 3.675030 3.639860 32 H 8.034149 6.901155 6.642084 4.721645 3.120891 33 H 6.760471 3.395808 4.802915 4.210761 2.135760 34 H 4.205377 4.773923 5.746112 0.972758 3.140707 35 H 2.828372 2.243374 6.199592 3.356157 4.131410 36 H 2.455133 7.140631 10.644113 6.096386 6.853046 37 H 4.420618 8.617438 11.419659 6.632850 7.270013 38 H 6.775504 10.720862 12.782157 8.052023 8.784335 39 H 7.120271 9.737886 9.944844 5.875549 7.462872 40 H 4.914762 7.351008 8.118737 3.696873 5.610774 41 H 6.586729 4.512665 2.588674 2.254838 3.700621 42 H 8.827170 4.507285 2.583996 5.982533 6.027945 43 H 7.275906 2.555012 4.507107 5.755971 5.383194 44 H 4.111819 2.295066 6.112467 3.357627 2.080644 45 H 3.526854 3.830496 6.738973 2.718773 2.043214 46 H 4.207020 4.674905 5.559617 2.566790 5.119150 47 H 3.479309 4.404846 6.604566 3.910225 5.938443 48 H 4.615447 3.536400 4.889425 3.290655 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436792 6.405675 0.000000 9 N 9.177380 11.272375 7.630928 0.000000 10 C 1.319218 1.359549 5.720166 9.959991 0.000000 11 C 2.202878 1.318052 5.640440 11.334932 2.086254 12 C 2.428616 3.600623 3.343659 10.006044 3.468297 13 C 3.282243 4.354643 2.974701 10.029484 4.250829 14 C 4.603912 5.853074 2.480032 10.054721 5.700594 15 C 5.696973 6.841713 3.169486 10.357635 6.707055 16 C 4.717213 6.410203 1.300509 8.887026 5.976555 17 C 6.056569 8.053323 2.307886 7.753945 7.374251 18 C 5.254229 7.365546 1.381111 6.861773 6.557975 19 C 8.247628 10.397935 6.490367 1.157463 9.113737 20 C 5.635965 7.865946 2.466337 5.387515 6.860022 21 C 6.546183 8.797820 3.730685 4.830940 7.734444 22 C 7.268088 9.521959 4.876206 3.507833 8.350105 23 C 7.186960 9.399028 5.083943 2.596179 8.171386 24 C 6.365275 8.529269 4.251004 3.510838 7.343716 25 C 5.534497 7.720318 2.869712 4.834515 6.643677 26 C 3.992318 4.266893 4.441656 11.393020 4.587094 27 C 4.337165 4.297050 5.230351 11.618132 4.655455 28 C 5.409018 4.840127 6.579269 12.950002 5.483272 29 C 6.104370 5.325974 7.232525 14.005813 6.175511 30 C 5.864750 5.297525 6.688164 13.827648 6.123245 31 C 4.876349 4.788330 5.350243 12.582639 5.378710 32 H 2.098565 2.150842 6.344165 9.674503 1.080385 33 H 3.230979 2.148501 6.123933 12.272551 3.147721 34 H 3.130875 4.877363 2.023052 8.196988 4.237136 35 H 5.105585 6.117024 3.321578 10.946896 6.145488 36 H 6.932659 8.954789 3.349820 7.703171 8.239720 37 H 6.911731 9.119148 4.066204 5.637296 8.128229 38 H 8.099696 10.338057 5.836171 3.483490 9.153922 39 H 6.624312 8.674090 4.894678 3.489134 7.477692 40 H 5.118865 7.192487 2.519458 5.651796 6.197520 41 H 4.123095 4.345926 5.001579 10.847166 4.440243 42 H 7.042417 6.034603 8.308229 15.017946 6.986526 43 H 6.661952 5.989373 7.432215 14.714590 6.902758 44 H 3.259390 3.979995 4.039764 10.911095 4.128402 45 H 2.504559 4.191965 2.723066 9.139556 3.742408 46 H 5.560770 6.838808 2.974323 9.622645 6.552440 47 H 6.609016 7.846257 3.468919 10.533277 7.683286 48 H 6.028169 6.827840 4.174243 11.317517 6.888955 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331487 1.550320 0.000000 14 C 4.758563 2.549908 1.560318 0.000000 15 C 5.822702 3.914671 2.549686 1.534522 0.000000 16 C 5.430872 2.956602 2.519851 1.506411 2.483348 17 C 7.213173 4.763362 4.814491 3.913881 4.678556 18 C 6.663069 4.352674 4.273821 3.671173 4.347927 19 C 10.374971 8.932719 8.948881 8.928050 9.261702 20 C 7.379209 5.329538 5.293727 4.938773 5.480253 21 C 8.365626 6.359037 6.528095 6.144457 6.770253 22 C 9.247343 7.439746 7.599399 7.344424 7.884491 23 C 9.247034 7.634364 7.638509 7.541375 7.924526 24 C 8.364002 6.803353 6.618786 6.603732 6.863898 25 C 7.384316 5.606160 5.361110 5.240574 5.553037 26 C 3.205690 2.504699 1.524033 2.531523 3.010239 27 C 3.563754 3.561936 2.535709 3.626289 3.682860 28 C 4.199988 4.691983 3.806509 4.772755 4.695389 29 C 4.524826 5.047551 4.346576 5.123206 5.149152 30 C 4.242786 4.364586 3.842772 4.415540 4.690371 31 C 3.589833 3.090095 2.554055 3.111795 3.649887 32 H 3.129051 4.453272 5.177146 6.603829 7.549711 33 H 1.081621 2.862440 3.524220 4.819360 5.837303 34 H 4.268214 2.617533 1.931584 2.542252 3.114047 35 H 4.899231 2.769256 2.166084 1.093398 2.161027 36 H 8.139396 5.721769 5.872927 4.949940 5.678899 37 H 8.602159 6.501609 6.806682 6.302929 7.046977 38 H 10.085928 8.298529 8.558923 8.276398 8.866793 39 H 8.617349 7.270587 6.970639 7.085676 7.207339 40 H 6.830882 5.126446 4.649464 4.615095 4.773707 41 H 3.850602 3.808926 2.735909 3.877729 3.826517 42 H 5.347969 6.092030 5.429414 6.175790 6.119872 43 H 4.909746 5.041608 4.687472 5.084967 5.407182 44 H 2.750828 1.091679 2.187206 2.820510 4.242216 45 H 3.314892 1.091709 2.179466 2.760031 4.183191 46 H 5.977148 4.191802 2.764447 2.162653 1.091702 47 H 6.787791 4.714124 3.502572 2.171484 1.092275 48 H 5.787789 4.240591 2.809024 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738643 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715773 3.026661 2.502291 3.722123 1.400382 22 C 5.972686 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265627 1.438717 2.791343 24 C 5.538581 4.937291 3.764351 2.456650 2.420234 25 C 4.154308 3.756812 2.486502 3.724373 1.399728 26 C 3.861529 6.237683 5.764884 10.338640 6.787225 27 C 4.890995 7.260251 6.598828 10.626958 7.436414 28 C 6.141499 8.544430 7.948745 11.976797 8.818222 29 C 6.575619 8.973498 8.566965 12.993188 9.585391 30 C 5.852709 8.172998 7.947440 12.766183 9.097027 31 C 4.503407 6.807106 6.584414 11.502298 7.754228 32 H 6.765170 7.987451 7.079932 8.921636 7.171871 33 H 5.695451 7.607712 7.195574 11.282125 8.062628 34 H 2.528599 4.285043 3.268255 7.144365 3.860612 35 H 2.120204 4.255056 4.326943 9.806607 5.702770 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817170 2.738425 2.724065 4.589789 2.159493 38 H 6.862802 5.072325 4.650898 2.670713 3.405995 39 H 6.184628 5.877630 4.636230 2.672975 3.405275 40 H 3.772195 4.022555 2.682772 4.600786 2.148847 41 H 4.930732 7.192733 6.354897 9.899626 7.007733 42 H 7.641420 10.040524 9.645607 14.019805 10.659511 43 H 6.483969 8.708295 8.626730 13.635166 9.850059 44 H 3.354181 5.081588 4.947957 9.821550 6.066597 45 H 2.562948 3.917272 3.497406 8.054314 4.422359 46 H 2.755922 4.794806 4.180347 8.563374 5.076381 47 H 2.696827 4.495024 4.398515 9.429415 5.584038 48 H 3.437351 5.711736 5.402558 10.237597 6.526050 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043981 9.095305 9.064655 7.974324 6.757377 27 C 8.753702 9.675567 9.449537 8.246384 7.150916 28 C 10.135487 11.061971 10.819591 9.598887 8.523058 29 C 10.860865 11.886319 11.773397 10.611616 9.455942 30 C 10.304114 11.426253 11.474085 10.408313 9.168014 31 C 8.939541 10.082263 10.184384 9.166548 7.897597 32 H 7.961483 8.409806 8.122268 7.342101 6.832903 33 H 9.074367 10.042599 10.102529 9.204784 8.143670 34 H 5.179033 6.061218 5.892623 4.777425 3.602322 35 H 6.795754 8.068044 8.396390 7.547399 6.171038 36 H 2.926236 4.245350 5.259350 5.274097 4.278193 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346654 9.153987 8.794079 7.535885 6.541424 42 H 11.940604 12.956677 12.818188 11.637385 10.501577 43 H 11.006198 12.180329 12.314493 11.298462 10.026327 44 H 7.009820 8.170419 8.493561 7.737283 6.503289 45 H 5.354468 6.448466 6.740242 6.029007 4.845127 46 H 6.433751 7.419253 7.289254 6.132089 4.900448 47 H 6.785130 7.937626 8.078482 7.110197 5.798235 48 H 7.830447 8.931664 8.923192 7.811668 6.529271 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559460 5.489731 6.288528 7.070889 7.125308 33 H 3.023659 3.474695 3.842799 3.850800 3.438824 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739622 4.020373 4.968553 5.018169 4.061899 36 H 7.288577 8.333965 9.611419 10.006665 9.159563 37 H 8.325766 9.173698 10.536587 11.145141 10.464856 38 H 10.067721 10.692670 12.078867 12.871399 12.364753 39 H 8.215972 8.306800 9.612503 10.720232 10.656599 40 H 5.950216 6.228636 7.581850 8.567234 8.372337 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894572 4.944686 4.015152 45 H 3.456323 4.470863 5.686728 6.108035 5.410789 46 H 3.350487 3.702998 4.814103 5.530133 5.300843 47 H 4.011207 4.738130 5.668114 6.001973 5.446016 48 H 2.670069 3.182468 3.949124 4.294562 3.925139 31 32 33 34 35 31 C 0.000000 32 H 6.418158 0.000000 33 H 2.992456 4.162024 0.000000 34 H 4.436630 4.862861 4.853617 0.000000 35 H 2.791650 7.124062 4.752213 3.541860 0.000000 36 H 7.798295 8.806847 8.538007 5.323991 5.198300 37 H 9.082779 8.425561 9.243060 5.706034 6.799966 38 H 11.007781 9.174159 10.884102 7.083658 8.937504 39 H 9.486263 7.381178 9.486187 5.055261 8.092459 40 H 7.157333 6.448561 7.553482 2.814634 5.629189 41 H 3.371398 5.128043 4.042741 3.179068 4.515197 42 H 3.388391 7.834757 4.611936 6.934997 6.025923 43 H 2.133654 7.924426 3.976072 6.558097 4.528861 44 H 2.785121 5.162857 2.717454 3.615215 2.595561 45 H 4.093634 4.587894 3.808337 2.507201 3.089903 46 H 4.294039 7.284426 6.152529 2.665273 3.062199 47 H 4.448207 8.523816 6.767980 3.942109 2.518467 48 H 3.120791 7.771680 5.644153 3.757239 2.484909 36 37 38 39 40 36 H 0.000000 37 H 2.310825 0.000000 38 H 4.712560 2.467076 0.000000 39 H 6.288183 4.957762 4.297555 0.000000 40 H 4.745752 4.295140 4.958357 2.482343 0.000000 41 H 8.269460 8.879659 10.194117 7.491445 5.571763 42 H 11.069015 12.228283 13.945855 11.707544 9.593763 43 H 9.642480 11.080610 13.085195 11.601500 9.275489 44 H 5.970121 7.005094 8.972227 8.267421 6.075553 45 H 4.825304 5.458201 7.269081 6.604264 4.537366 46 H 5.807165 6.869198 8.447724 6.360321 4.013013 47 H 5.387634 6.975006 8.873106 7.526540 5.129296 48 H 6.709954 8.108907 9.924266 8.078677 5.685107 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941253 4.488307 0.000000 45 H 4.550863 7.162897 6.057593 1.779487 0.000000 46 H 3.532079 6.495000 6.137248 4.755937 4.368293 47 H 4.903765 6.924682 6.030559 4.929586 4.843701 48 H 3.521093 5.198979 4.637134 4.447556 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368831 0.0723257 0.0649612 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244303524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000022 -0.000015 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000004515 -0.000002185 2 9 -0.000001199 -0.000001850 -0.000000524 3 9 0.000001965 0.000004379 0.000001486 4 8 0.000000703 0.000001031 0.000000602 5 7 -0.000003089 0.000001287 0.000001255 6 7 -0.000002642 0.000001721 0.000001794 7 7 -0.000003984 0.000002488 0.000002536 8 7 0.000000696 -0.000001482 -0.000001051 9 7 0.000001141 0.000001681 0.000000184 10 6 -0.000003829 0.000003929 0.000003111 11 6 -0.000003931 0.000002141 0.000002488 12 6 -0.000001805 -0.000000719 0.000000183 13 6 -0.000000391 0.000000302 0.000000098 14 6 0.000001401 -0.000001569 -0.000000936 15 6 0.000002881 -0.000001130 -0.000001300 16 6 0.000000370 -0.000002151 -0.000001202 17 6 -0.000000056 -0.000003747 -0.000001711 18 6 0.000000447 -0.000002314 -0.000001332 19 6 0.000001242 0.000000886 0.000000495 20 6 0.000000634 -0.000001433 -0.000000783 21 6 -0.000000062 -0.000002270 -0.000001187 22 6 0.000000104 -0.000001425 -0.000000877 23 6 0.000000913 0.000000176 -0.000000250 24 6 0.000001449 0.000001069 -0.000000039 25 6 0.000001549 0.000000137 -0.000000326 26 6 0.000000162 0.000000609 0.000000047 27 6 0.000001191 0.000002125 0.000000740 28 6 0.000000954 0.000002832 0.000001141 29 6 0.000000768 0.000001901 0.000000536 30 6 -0.000000198 0.000000182 0.000000289 31 6 -0.000000512 -0.000000400 -0.000000101 32 1 -0.000004083 0.000004248 0.000003323 33 1 -0.000003471 0.000001434 0.000001697 34 1 0.000000693 0.000000918 0.000000103 35 1 0.000000281 -0.000002511 -0.000001401 36 1 -0.000000227 -0.000004906 -0.000002293 37 1 -0.000000912 -0.000003402 -0.000001394 38 1 -0.000000531 -0.000002055 -0.000000809 39 1 0.000002399 0.000002167 0.000000373 40 1 0.000002062 0.000000783 -0.000000292 41 1 0.000001470 0.000003130 0.000001015 42 1 0.000000688 0.000002307 0.000000973 43 1 -0.000000811 -0.000000599 -0.000000047 44 1 -0.000002752 -0.000001243 0.000000047 45 1 -0.000002201 -0.000000780 0.000000364 46 1 0.000003477 -0.000000177 -0.000001192 47 1 0.000003523 -0.000002341 -0.000002219 48 1 0.000003212 -0.000000845 -0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000683 RMS 0.000000105 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.18D-11 DEPred=-2.95D-11 R= 4.01D-01 Trust test= 4.01D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.86954484D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584581D-03 Quartic linear search produced a step of -0.35984. Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 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-0.00000 -0.00000 0.00384 D101 -3.10694 0.00000 -0.00000 0.00000 -0.00000 -3.10694 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.369430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964145 7.929852 6.648854 2 9 0 -2.037562 10.789960 2.893237 3 9 0 2.327118 9.578257 -0.075655 4 8 0 1.106908 8.410582 4.411562 5 7 0 1.141285 11.148649 5.065999 6 7 0 2.166220 10.869277 5.895514 7 7 0 2.746676 12.497925 4.439408 8 7 0 -0.478322 7.356358 6.487921 9 7 0 3.707296 4.247120 12.059661 10 6 0 3.101901 11.703048 5.483611 11 6 0 1.508056 12.114879 4.202007 12 6 0 -0.086999 10.386181 5.128833 13 6 0 -0.047954 9.169275 4.169090 14 6 0 -1.328005 8.296907 4.356264 15 6 0 -1.292919 7.067542 3.438555 16 6 0 -1.457421 7.850995 5.789333 17 6 0 -2.195874 7.247582 8.025622 18 6 0 -0.874427 7.014051 7.765963 19 6 0 2.936652 4.718758 11.336207 20 6 0 0.109127 6.433440 8.698338 21 6 0 -0.140636 6.390697 10.075604 22 6 0 0.781052 5.827092 10.943557 23 6 0 1.976469 5.303363 10.438324 24 6 0 2.242000 5.350300 9.066021 25 6 0 1.311282 5.912956 8.205230 26 6 0 0.046128 9.669476 2.732558 27 6 0 1.161499 9.374746 1.949895 28 6 0 1.245184 9.874586 0.659127 29 6 0 0.256633 10.669363 0.100959 30 6 0 -0.860704 10.970380 0.873281 31 6 0 -0.943754 10.468671 2.161029 32 1 0 4.072751 11.744192 5.955828 33 1 0 0.845940 12.498888 3.437780 34 1 0 1.017184 8.018940 5.297465 35 1 0 -2.197844 8.911723 4.109483 36 1 0 -2.752790 7.038109 8.926530 37 1 0 -1.053579 6.817818 10.477038 38 1 0 0.587963 5.796960 12.009895 39 1 0 3.171736 4.944784 8.683201 40 1 0 1.506415 5.947923 7.139683 41 1 0 1.959964 8.766567 2.354899 42 1 0 0.366796 11.039891 -0.911000 43 1 0 -1.666932 11.587412 0.494323 44 1 0 -0.928716 11.038048 4.887287 45 1 0 -0.183382 10.043584 6.160902 46 1 0 -0.398706 6.477212 3.647618 47 1 0 -2.175127 6.444834 3.602901 48 1 0 -1.273797 7.373856 2.390216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810763 0.000000 3 F 8.713996 5.415992 0.000000 4 O 4.670123 4.225453 4.794528 0.000000 5 N 5.451664 3.867121 5.505356 2.815401 0.000000 6 N 5.960569 5.166406 6.111258 3.060954 1.347826 7 N 7.639530 5.310059 5.393171 4.404088 2.188708 8 N 2.556190 5.209856 7.475818 2.817021 4.361933 9 N 9.345987 12.642606 13.326358 9.087896 10.155138 10 C 7.238212 5.827336 6.001705 3.996200 2.079849 11 C 6.595612 4.004960 5.040209 3.731844 1.347073 12 C 4.077007 2.994266 5.793737 2.417206 1.447061 13 C 4.023626 2.865828 4.881198 1.402895 2.477228 14 C 2.840361 2.976446 5.885889 2.438193 3.838431 15 C 3.720564 3.835135 5.635426 2.917133 5.022883 16 C 1.736437 4.166708 7.190567 2.964316 4.260400 17 C 1.717912 6.238179 9.566618 5.032133 5.925733 18 C 2.540383 6.273264 8.849634 4.138598 5.333648 19 C 8.191569 11.527621 12.418408 8.057806 9.158731 20 C 3.985553 7.568801 9.580830 4.825049 6.040897 21 C 4.699342 8.633553 10.922381 6.141471 7.026917 22 C 6.073926 9.868248 11.742427 7.031896 7.936903 23 C 6.757824 10.155961 11.355238 6.836139 7.982905 24 C 6.292911 9.274041 10.072394 5.684870 7.129699 25 C 4.976892 7.950925 9.112596 4.546627 6.107057 26 C 5.236927 2.371300 3.619019 2.351410 2.971914 27 C 6.417855 3.623081 2.345834 2.644314 3.585700 28 C 7.574779 4.074994 1.341005 4.030286 4.588525 29 C 7.794437 3.615893 2.347044 4.940279 5.065960 30 C 6.857588 2.344731 3.605647 4.789937 4.649583 31 C 5.537884 1.354906 4.061304 3.675030 3.639864 32 H 8.034138 6.901156 6.642085 4.721646 3.120891 33 H 6.760461 3.395813 4.802937 4.210773 2.135760 34 H 4.205373 4.773923 5.746113 0.972757 3.140710 35 H 2.828373 2.243373 6.199591 3.356156 4.131410 36 H 2.455134 7.140628 10.644113 6.096382 6.853032 37 H 4.420619 8.617435 11.419653 6.632842 7.269998 38 H 6.775504 10.720863 12.782151 8.052017 8.784329 39 H 7.120269 9.737893 9.944849 5.875557 7.462897 40 H 4.914759 7.351014 8.118743 3.696882 5.610797 41 H 6.586729 4.512665 2.588674 2.254839 3.700624 42 H 8.827169 4.507285 2.583996 5.982533 6.027950 43 H 7.275903 2.555011 4.507107 5.755971 5.383198 44 H 4.111808 2.295065 6.112466 3.357627 2.080643 45 H 3.526840 3.830496 6.738975 2.718775 2.043214 46 H 4.207025 4.674905 5.559618 2.566788 5.119151 47 H 3.479319 4.404846 6.604568 3.910223 5.938444 48 H 4.615453 3.536401 4.889426 3.290653 5.219339 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436795 6.405679 0.000000 9 N 9.177396 11.272392 7.630928 0.000000 10 C 1.319218 1.359549 5.720170 9.960010 0.000000 11 C 2.202878 1.318052 5.640445 11.334947 2.086254 12 C 2.428616 3.600622 3.343662 10.006054 3.468298 13 C 3.282242 4.354646 2.974703 10.029487 4.250830 14 C 4.603910 5.853075 2.480031 10.054719 5.700594 15 C 5.696971 6.841717 3.169481 10.357625 6.707056 16 C 4.717211 6.410201 1.300509 8.887026 5.976553 17 C 6.056558 8.053311 2.307886 7.753945 7.374239 18 C 5.254225 7.365543 1.381110 6.861773 6.557973 19 C 8.247642 10.397950 6.490367 1.157463 9.113753 20 C 5.635966 7.865947 2.466337 5.387515 6.860024 21 C 6.546176 8.797812 3.730684 4.830941 7.734437 22 C 7.268086 9.521956 4.876205 3.507835 8.350103 23 C 7.186970 9.399039 5.083943 2.596179 8.171398 24 C 6.365294 8.529290 4.251003 3.510837 7.343739 25 C 5.534512 7.720336 2.869712 4.834515 6.643695 26 C 3.992318 4.266898 4.441656 11.393022 4.587096 27 C 4.337164 4.297058 5.230351 11.618132 4.655458 28 C 5.409018 4.840136 6.579269 12.950002 5.483276 29 C 6.104371 5.325983 7.232526 14.005814 6.175515 30 C 5.864751 5.297532 6.688164 13.827651 6.123249 31 C 4.876351 4.788335 5.350244 12.582642 5.378713 32 H 2.098565 2.150842 6.344169 9.674524 1.080385 33 H 3.230979 2.148501 6.123940 12.272566 3.147721 34 H 3.130874 4.877368 2.023052 8.196989 4.237139 35 H 5.105584 6.117024 3.321578 10.946896 6.145488 36 H 6.932645 8.954774 3.349820 7.703171 8.239706 37 H 6.911715 9.119130 4.066203 5.637297 8.128210 38 H 8.099689 10.338049 5.836171 3.483492 9.153914 39 H 6.624341 8.674123 4.894678 3.489132 7.477726 40 H 5.118890 7.192514 2.519458 5.651796 6.197549 41 H 4.123092 4.345933 5.001580 10.847165 4.440245 42 H 7.042419 6.034613 8.308229 15.017947 6.986531 43 H 6.661954 5.989379 7.432215 14.714593 6.902763 44 H 3.259392 3.979993 4.039767 10.911107 4.128402 45 H 2.504562 4.191965 2.723070 9.139570 3.742410 46 H 5.560766 6.838812 2.974316 9.622631 6.552440 47 H 6.609014 7.846260 3.468914 10.533264 7.683287 48 H 6.028168 6.827846 4.174239 11.317506 6.888957 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550320 0.000000 14 C 4.758566 2.549907 1.560318 0.000000 15 C 5.822708 3.914670 2.549686 1.534522 0.000000 16 C 5.430872 2.956600 2.519850 1.506411 2.483348 17 C 7.213162 4.763354 4.814488 3.913881 4.678560 18 C 6.663067 4.352673 4.273821 3.671172 4.347926 19 C 10.374985 8.932729 8.948884 8.928049 9.261693 20 C 7.379211 5.329539 5.293727 4.938772 5.480249 21 C 8.365619 6.359034 6.528092 6.144455 6.770250 22 C 9.247341 7.439746 7.599397 7.344423 7.884486 23 C 9.247044 7.634372 7.638511 7.541373 7.924518 24 C 8.364021 6.803366 6.618791 6.603730 6.863887 25 C 7.384333 5.606171 5.361115 5.240573 5.553028 26 C 3.205700 2.504700 1.524034 2.531523 3.010239 27 C 3.563768 3.561936 2.535709 3.626290 3.682861 28 C 4.200002 4.691984 3.806509 4.772755 4.695389 29 C 4.524839 5.047553 4.346576 5.123206 5.149152 30 C 4.242796 4.364588 3.842772 4.415540 4.690371 31 C 3.589842 3.090096 2.554056 3.111794 3.649886 32 H 3.129051 4.453273 5.177146 6.603828 7.549710 33 H 1.081621 2.862440 3.524228 4.819366 5.837314 34 H 4.268221 2.617534 1.931584 2.542250 3.114045 35 H 4.899232 2.769255 2.166083 1.093398 2.161027 36 H 8.139381 5.721759 5.872924 4.949941 5.678904 37 H 8.602142 6.501599 6.806676 6.302927 7.046977 38 H 10.085921 8.298526 8.558920 8.276397 8.866790 39 H 8.617378 7.270604 6.970647 7.085675 7.207326 40 H 6.830908 5.126463 4.649472 4.615094 4.773695 41 H 3.850614 3.808926 2.735909 3.877729 3.826518 42 H 5.347982 6.092032 5.429415 6.175790 6.119873 43 H 4.909755 5.041610 4.687472 5.084966 5.407182 44 H 2.750825 1.091679 2.187205 2.820509 4.242215 45 H 3.314890 1.091709 2.179466 2.760029 4.183189 46 H 5.977155 4.191801 2.764446 2.162653 1.091702 47 H 6.787796 4.714123 3.502572 2.171485 1.092275 48 H 5.787797 4.240591 2.809024 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738643 6.610427 5.704326 0.000000 20 C 3.595252 2.535429 1.474384 4.230058 0.000000 21 C 4.715772 3.026662 2.502290 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197072 4.265627 1.438718 2.791342 24 C 5.538581 4.937290 3.764351 2.456650 2.420234 25 C 4.154307 3.756811 2.486502 3.724373 1.399728 26 C 3.861529 6.237681 5.764883 10.338642 6.787225 27 C 4.890996 7.260250 6.598827 10.626958 7.436413 28 C 6.141499 8.544429 7.948744 11.976797 8.818221 29 C 6.575619 8.973497 8.566965 12.993190 9.585391 30 C 5.852708 8.172996 7.947439 12.766186 9.097027 31 C 4.503407 6.807104 6.584413 11.502302 7.754228 32 H 6.765168 7.987440 7.079929 8.921655 7.171873 33 H 5.695452 7.607702 7.195573 11.282138 8.062631 34 H 2.528598 4.285040 3.268253 7.144366 3.860610 35 H 2.120205 4.255057 4.326944 9.806607 5.702770 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738426 2.724065 4.589790 2.159493 38 H 6.862802 5.072326 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772194 4.022554 2.682771 4.600787 2.148847 41 H 4.930733 7.192733 6.354896 9.899626 7.007732 42 H 7.641420 10.040523 9.645606 14.019806 10.659510 43 H 6.483968 8.708293 8.626729 13.635169 9.850059 44 H 3.354180 5.081581 4.947957 9.821561 6.066600 45 H 2.562944 3.917260 3.497404 8.054326 4.422362 46 H 2.755921 4.794810 4.180344 8.563362 5.076375 47 H 2.696827 4.495030 4.398513 9.429403 5.584033 48 H 3.437351 5.711740 5.402557 10.237587 6.526045 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043979 9.095303 9.064656 7.974328 6.757381 27 C 8.753698 9.675564 9.449537 8.246387 7.150918 28 C 10.135483 11.061968 10.819591 9.598890 8.523060 29 C 10.860862 11.886317 11.773398 10.611619 9.455945 30 C 10.304112 11.426252 11.474087 10.408317 9.168016 31 C 8.939539 10.082262 10.184386 9.166552 7.897600 32 H 7.961475 8.409804 8.122281 7.342125 6.832922 33 H 9.074361 10.042598 10.102539 9.204803 8.143686 34 H 5.179028 6.061214 5.892624 4.777429 3.602327 35 H 6.795754 8.068045 8.396391 7.547399 6.171038 36 H 2.926237 4.245350 5.259349 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346650 9.153983 8.794079 7.535887 6.541426 42 H 11.940601 12.956675 12.818188 11.637388 10.501579 43 H 11.006197 12.180329 12.314495 11.298466 10.026330 44 H 7.009819 8.170421 8.493569 7.737296 6.503300 45 H 5.354465 6.448467 6.740252 6.029023 4.845141 46 H 6.433746 7.419246 7.289243 6.132076 4.900436 47 H 6.785128 7.937622 8.078472 7.110183 5.798222 48 H 7.830444 8.931659 8.923184 7.811658 6.529262 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559461 5.489732 6.288530 7.070892 7.125310 33 H 3.023674 3.474715 3.842821 3.850820 3.438841 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739621 4.020373 4.968552 5.018169 4.061898 36 H 7.288574 8.333964 9.611417 10.006664 9.159560 37 H 8.325760 9.173692 10.536581 11.145136 10.464851 38 H 10.067718 10.692665 12.078862 12.871396 12.364751 39 H 8.215978 8.306806 9.612509 10.720238 10.656605 40 H 5.950223 6.228642 7.581856 8.567239 8.372342 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894572 4.944686 4.015152 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350487 3.702999 4.814104 5.530134 5.300843 47 H 4.011207 4.738130 5.668115 6.001974 5.446016 48 H 2.670070 3.182469 3.949124 4.294563 3.925139 31 32 33 34 35 31 C 0.000000 32 H 6.418160 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436630 4.862863 4.853626 0.000000 35 H 2.791649 7.124061 4.752217 3.541859 0.000000 36 H 7.798292 8.806832 8.537993 5.323987 5.198301 37 H 9.082775 8.425542 9.243045 5.706026 6.799966 38 H 11.007779 9.174151 10.884096 7.083653 8.937504 39 H 9.486270 7.381215 9.486214 5.055268 8.092459 40 H 7.157338 6.448591 7.553506 2.814645 5.629188 41 H 3.371398 5.128042 4.042759 3.179069 4.515197 42 H 3.388392 7.834760 4.611956 6.934997 6.025922 43 H 2.133653 7.924429 3.976085 6.558098 4.528859 44 H 2.785121 5.162858 2.717449 3.615216 2.595559 45 H 4.093635 4.587897 3.808335 2.507203 3.089901 46 H 4.294039 7.284424 6.152541 2.665270 3.062199 47 H 4.448206 8.523816 6.767989 3.942106 2.518468 48 H 3.120791 7.771680 5.644167 3.757236 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310827 0.000000 38 H 4.712560 2.467076 0.000000 39 H 6.288181 4.957761 4.297555 0.000000 40 H 4.745751 4.295140 4.958357 2.482344 0.000000 41 H 8.269459 8.879652 10.194112 7.491451 5.571771 42 H 11.069014 12.228278 13.945851 11.707550 9.593767 43 H 9.642476 11.080606 13.085193 11.601506 9.275494 44 H 5.970112 7.005087 8.972227 8.267439 6.075568 45 H 4.825291 5.458190 7.269079 6.604285 4.537386 46 H 5.807170 6.869196 8.447718 6.360305 4.012998 47 H 5.387643 6.975009 8.873103 7.526522 5.129278 48 H 6.709959 8.108907 9.924263 8.078665 5.685095 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941253 4.488307 0.000000 45 H 4.550865 7.162899 6.057594 1.779488 0.000000 46 H 3.532081 6.495001 6.137248 4.755935 4.368292 47 H 4.903767 6.924682 6.030558 4.929584 4.843699 48 H 3.521094 5.198979 4.637134 4.447555 4.747055 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368830 0.0723256 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241541676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 0.000004 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3500 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 -0.000004287 -0.000002089 2 9 -0.000001182 -0.000001893 -0.000000555 3 9 0.000001990 0.000004346 0.000001501 4 8 0.000000787 0.000001282 0.000000413 5 7 -0.000002869 0.000001125 0.000001444 6 7 -0.000003038 0.000002023 0.000001836 7 7 -0.000003992 0.000003251 0.000002821 8 7 0.000000819 -0.000001366 -0.000000862 9 7 0.000001248 0.000001683 0.000000415 10 6 -0.000003842 0.000003241 0.000002774 11 6 -0.000003650 0.000001743 0.000002017 12 6 -0.000001964 -0.000000422 0.000000441 13 6 -0.000000044 0.000000152 0.000000027 14 6 0.000000930 -0.000001581 -0.000001058 15 6 0.000002959 -0.000001182 -0.000001420 16 6 0.000000544 -0.000002287 -0.000001255 17 6 -0.000000036 -0.000003978 -0.000001931 18 6 0.000000467 -0.000002224 -0.000001330 19 6 0.000000975 0.000001019 -0.000000001 20 6 0.000000595 -0.000001440 -0.000000849 21 6 -0.000000133 -0.000002258 -0.000001004 22 6 0.000000164 -0.000001526 -0.000000761 23 6 0.000000972 0.000000150 -0.000000173 24 6 0.000001676 0.000000979 0.000000119 25 6 0.000001572 0.000000139 -0.000000374 26 6 0.000000210 0.000000665 0.000000262 27 6 0.000001049 0.000002225 0.000000764 28 6 0.000001112 0.000002807 0.000001077 29 6 0.000000566 0.000001857 0.000000712 30 6 -0.000000229 0.000000229 0.000000189 31 6 -0.000000414 -0.000000333 -0.000000023 32 1 -0.000004108 0.000004268 0.000003317 33 1 -0.000003566 0.000001359 0.000001674 34 1 0.000000669 0.000000861 0.000000197 35 1 0.000000268 -0.000002576 -0.000001365 36 1 -0.000000248 -0.000004928 -0.000002328 37 1 -0.000000901 -0.000003467 -0.000001418 38 1 -0.000000574 -0.000002059 -0.000000872 39 1 0.000002357 0.000002255 0.000000358 40 1 0.000002084 0.000000812 -0.000000256 41 1 0.000001502 0.000003045 0.000001021 42 1 0.000000703 0.000002333 0.000000926 43 1 -0.000000758 -0.000000581 -0.000000055 44 1 -0.000002675 -0.000001292 0.000000131 45 1 -0.000002230 -0.000000836 0.000000261 46 1 0.000003469 -0.000000223 -0.000001160 47 1 0.000003536 -0.000002306 -0.000002212 48 1 0.000003162 -0.000000803 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000054 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.86D-11 DEPred=-2.37D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.81979512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93630 -0.00000 0.00000 -0.00000 -0.00000 1.93630 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98738 -0.00000 0.00000 -0.00000 -0.00000 1.98738 A40 2.13175 0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16388 -0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11192 0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 -0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12136 -0.00000 0.00000 -0.00000 -0.00000 3.12136 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10958 0.00000 0.00000 -0.00000 -0.00000 -3.10958 D5 1.16885 0.00000 0.00000 -0.00000 -0.00000 1.16885 D6 -0.95557 -0.00000 0.00000 -0.00000 -0.00000 -0.95557 D7 -3.05167 -0.00000 0.00000 -0.00000 -0.00000 -3.05167 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.921254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964150 7.929841 6.648850 2 9 0 -2.037561 10.789967 2.893243 3 9 0 2.327111 9.578256 -0.075658 4 8 0 1.106906 8.410579 4.411560 5 7 0 1.141291 11.148642 5.066000 6 7 0 2.166223 10.869268 5.895517 7 7 0 2.746689 12.497908 4.439406 8 7 0 -0.478324 7.356360 6.487921 9 7 0 3.707303 4.247146 12.059668 10 6 0 3.101909 11.703032 5.483612 11 6 0 1.508069 12.114867 4.202004 12 6 0 -0.086996 10.386179 5.128834 13 6 0 -0.047955 9.169274 4.169090 14 6 0 -1.328008 8.296909 4.356263 15 6 0 -1.292924 7.067545 3.438553 16 6 0 -1.457423 7.850994 5.789332 17 6 0 -2.195879 7.247569 8.025616 18 6 0 -0.874430 7.014046 7.765961 19 6 0 2.936657 4.718777 11.336212 20 6 0 0.109125 6.433439 8.698337 21 6 0 -0.140643 6.390686 10.075602 22 6 0 0.781046 5.827086 10.943557 23 6 0 1.976471 5.303374 10.438326 24 6 0 2.242009 5.350321 9.066026 25 6 0 1.311289 5.912970 8.205232 26 6 0 0.046125 9.669478 2.732559 27 6 0 1.161494 9.374745 1.949893 28 6 0 1.245179 9.874587 0.659125 29 6 0 0.256629 10.669369 0.100962 30 6 0 -0.860705 10.970388 0.873286 31 6 0 -0.943754 10.468677 2.161033 32 1 0 4.072759 11.744172 5.955831 33 1 0 0.845955 12.498875 3.437775 34 1 0 1.017182 8.018937 5.297462 35 1 0 -2.197847 8.911726 4.109485 36 1 0 -2.752796 7.038089 8.926522 37 1 0 -1.053594 6.817795 10.477034 38 1 0 0.587953 5.796947 12.009893 39 1 0 3.171750 4.944817 8.683207 40 1 0 1.506426 5.947945 7.139687 41 1 0 1.959958 8.766562 2.354894 42 1 0 0.366793 11.039899 -0.910997 43 1 0 -1.666931 11.587424 0.494330 44 1 0 -0.928712 11.038050 4.887290 45 1 0 -0.183380 10.043582 6.160903 46 1 0 -0.398713 6.477212 3.647614 47 1 0 -2.175134 6.444839 3.602898 48 1 0 -1.273803 7.373861 2.390214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810767 0.000000 3 F 8.713996 5.415992 0.000000 4 O 4.670125 4.225452 4.794528 0.000000 5 N 5.451673 3.867120 5.505355 2.815398 0.000000 6 N 5.960576 5.166405 6.111263 3.060954 1.347826 7 N 7.639539 5.310059 5.393164 4.404080 2.188708 8 N 2.556190 5.209855 7.475818 2.817021 4.361928 9 N 9.345987 12.642600 13.326358 9.087893 10.155120 10 C 7.238219 5.827336 6.001705 3.996196 2.079849 11 C 6.595622 4.004960 5.040200 3.731835 1.347073 12 C 4.077016 2.994264 5.793737 2.417205 1.447061 13 C 4.023630 2.865827 4.881198 1.402895 2.477227 14 C 2.840361 2.976447 5.885888 2.438193 3.838430 15 C 3.720558 3.835137 5.635424 2.917133 5.022882 16 C 1.736437 4.166709 7.190566 2.964317 4.260400 17 C 1.717912 6.238182 9.566618 5.032135 5.925741 18 C 2.540383 6.273264 8.849635 4.138599 5.333648 19 C 8.191569 11.527615 12.418408 8.057803 9.158715 20 C 3.985553 7.568799 9.580831 4.825050 6.040892 21 C 4.699342 8.633554 10.922385 6.141475 7.026920 22 C 6.073926 9.868247 11.742431 7.031899 7.936901 23 C 6.757825 10.155956 11.355238 6.836138 7.982893 24 C 6.292912 9.274035 10.072391 5.684865 7.129679 25 C 4.976893 7.950920 9.112594 4.546622 6.107040 26 C 5.236930 2.371300 3.619019 2.351410 2.971913 27 C 6.417856 3.623081 2.345834 2.644314 3.585699 28 C 7.574779 4.074994 1.341005 4.030286 4.588524 29 C 7.794438 3.615893 2.347044 4.940279 5.065959 30 C 6.857590 2.344731 3.605648 4.789937 4.649582 31 C 5.537887 1.354906 4.061305 3.675030 3.639863 32 H 8.034145 6.901156 6.642089 4.721642 3.120891 33 H 6.760472 3.395813 4.802921 4.210763 2.135760 34 H 4.205376 4.773922 5.746113 0.972758 3.140706 35 H 2.828373 2.243374 6.199590 3.356156 4.131411 36 H 2.455134 7.140631 10.644114 6.096385 6.853042 37 H 4.420618 8.617438 11.419660 6.632850 7.270010 38 H 6.775504 10.720862 12.782157 8.052022 8.784331 39 H 7.120270 9.737885 9.944843 5.875548 7.462869 40 H 4.914761 7.351008 8.118737 3.696872 5.610771 41 H 6.586729 4.512665 2.588674 2.254839 3.700624 42 H 8.827170 4.507285 2.583996 5.982533 6.027949 43 H 7.275906 2.555011 4.507107 5.755971 5.383197 44 H 4.111820 2.295063 6.112465 3.357627 2.080643 45 H 3.526850 3.830494 6.738975 2.718775 2.043214 46 H 4.207019 4.674907 5.559617 2.566789 5.119149 47 H 3.479310 4.404847 6.604565 3.910224 5.938443 48 H 4.615449 3.536403 4.889424 3.290653 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436789 6.405672 0.000000 9 N 9.177374 11.272366 7.630927 0.000000 10 C 1.319218 1.359549 5.720162 9.959983 0.000000 11 C 2.202878 1.318052 5.640439 11.334926 2.086254 12 C 2.428616 3.600623 3.343659 10.006043 3.468297 13 C 3.282243 4.354643 2.974702 10.029483 4.250828 14 C 4.603910 5.853073 2.480032 10.054719 5.700593 15 C 5.696971 6.841712 3.169485 10.357633 6.707053 16 C 4.717210 6.410201 1.300509 8.887026 5.976552 17 C 6.056564 8.053319 2.307886 7.753945 7.374245 18 C 5.254224 7.365542 1.381110 6.861773 6.557970 19 C 8.247622 10.397927 6.490367 1.157463 9.113729 20 C 5.635959 7.865940 2.466337 5.387514 6.860016 21 C 6.546177 8.797815 3.730685 4.830940 7.734438 22 C 7.268082 9.521953 4.876206 3.507833 8.350098 23 C 7.186954 9.399021 5.083943 2.596179 8.171378 24 C 6.365269 8.529262 4.251003 3.510837 7.343709 25 C 5.534491 7.720312 2.869712 4.834515 6.643670 26 C 3.992320 4.266895 4.441656 11.393019 4.587096 27 C 4.337168 4.297053 5.230351 11.618131 4.655458 28 C 5.409021 4.840131 6.579269 12.950001 5.483277 29 C 6.104374 5.325979 7.232526 14.005812 6.175516 30 C 5.864753 5.297530 6.688164 13.827647 6.123249 31 C 4.876352 4.788333 5.350243 12.582637 5.378713 32 H 2.098565 2.150842 6.344160 9.674492 1.080385 33 H 3.230979 2.148501 6.123934 12.272547 3.147721 34 H 3.130871 4.877360 2.023051 8.196987 4.237133 35 H 5.105584 6.117024 3.321578 10.946895 6.145488 36 H 6.932653 8.954785 3.349820 7.703172 8.239714 37 H 6.911726 9.119144 4.066204 5.637296 8.128223 38 H 8.099690 10.338051 5.836171 3.483491 9.153915 39 H 6.624306 8.674082 4.894677 3.489133 7.477684 40 H 5.118859 7.192481 2.519457 5.651796 6.197513 41 H 4.123097 4.345926 5.001580 10.847165 4.440245 42 H 7.042421 6.034610 8.308229 15.017945 6.986532 43 H 6.661955 5.989378 7.432215 14.714589 6.902763 44 H 3.259391 3.979995 4.039766 10.911096 4.128402 45 H 2.504561 4.191965 2.723067 9.139558 3.742409 46 H 5.560766 6.838806 2.974320 9.622641 6.552437 47 H 6.609014 7.846256 3.468918 10.533275 7.683285 48 H 6.028168 6.827840 4.174242 11.317514 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331488 1.550320 0.000000 14 C 4.758564 2.549907 1.560318 0.000000 15 C 5.822703 3.914671 2.549686 1.534522 0.000000 16 C 5.430871 2.956601 2.519851 1.506411 2.483348 17 C 7.213171 4.763361 4.814491 3.913881 4.678556 18 C 6.663067 4.352674 4.273821 3.671173 4.347926 19 C 10.374966 8.932719 8.948880 8.928049 9.261700 20 C 7.379206 5.329537 5.293727 4.938772 5.480252 21 C 8.365623 6.359037 6.528095 6.144457 6.770251 22 C 9.247339 7.439746 7.599399 7.344424 7.884489 23 C 9.247029 7.634364 7.638508 7.541374 7.924524 24 C 8.363998 6.803353 6.618785 6.603731 6.863895 25 C 7.384313 5.606159 5.361110 5.240573 5.553035 26 C 3.205694 2.504699 1.524033 2.531523 3.010239 27 C 3.563759 3.561936 2.535709 3.626289 3.682859 28 C 4.199994 4.691984 3.806509 4.772755 4.695388 29 C 4.524833 5.047552 4.346576 5.123206 5.149152 30 C 4.242792 4.364586 3.842772 4.415540 4.690372 31 C 3.589838 3.090095 2.554055 3.111795 3.649887 32 H 3.129051 4.453272 5.177145 6.603827 7.549708 33 H 1.081621 2.862441 3.524222 4.819363 5.837307 34 H 4.268213 2.617533 1.931584 2.542251 3.114046 35 H 4.899233 2.769255 2.166084 1.093398 2.161027 36 H 8.139392 5.721768 5.872927 4.949940 5.678899 37 H 8.602156 6.501609 6.806682 6.302929 7.046976 38 H 10.085924 8.298529 8.558923 8.276398 8.866792 39 H 8.617345 7.270586 6.970638 7.085675 7.207336 40 H 6.830879 5.126446 4.649463 4.615094 4.773705 41 H 3.850605 3.808927 2.735909 3.877728 3.826516 42 H 5.347976 6.092031 5.429414 6.175790 6.119873 43 H 4.909752 5.041608 4.687472 5.084967 5.407184 44 H 2.750827 1.091679 2.187205 2.820511 4.242216 45 H 3.314892 1.091709 2.179466 2.760030 4.183189 46 H 5.977149 4.191802 2.764446 2.162653 1.091702 47 H 6.787792 4.714124 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809023 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715773 3.026661 2.502291 3.722122 1.400382 22 C 5.972686 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265627 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456650 2.420234 25 C 4.154307 3.756812 2.486502 3.724373 1.399728 26 C 3.861529 6.237683 5.764884 10.338639 6.787225 27 C 4.890996 7.260251 6.598828 10.626957 7.436414 28 C 6.141499 8.544430 7.948745 11.976796 8.818222 29 C 6.575620 8.973498 8.566965 12.993188 9.585391 30 C 5.852709 8.172998 7.947440 12.766182 9.097027 31 C 4.503407 6.807106 6.584414 11.502297 7.754228 32 H 6.765166 7.987445 7.079925 8.921626 7.171863 33 H 5.695452 7.607711 7.195573 11.282122 8.062627 34 H 2.528598 4.285043 3.268254 7.144364 3.860611 35 H 2.120205 4.255057 4.326944 9.806606 5.702770 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817170 2.738425 2.724065 4.589789 2.159493 38 H 6.862802 5.072325 4.650898 2.670713 3.405995 39 H 6.184628 5.877630 4.636229 2.672975 3.405275 40 H 3.772195 4.022556 2.682772 4.600786 2.148847 41 H 4.930733 7.192734 6.354897 9.899625 7.007733 42 H 7.641420 10.040524 9.645607 14.019804 10.659511 43 H 6.483969 8.708295 8.626729 13.635165 9.850059 44 H 3.354183 5.081590 4.947959 9.821551 6.066599 45 H 2.562946 3.917269 3.497406 8.054315 4.422359 46 H 2.755921 4.794805 4.180345 8.563371 5.076378 47 H 2.696827 4.495025 4.398514 9.429413 5.584037 48 H 3.437350 5.711737 5.402558 10.237594 6.526048 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043982 9.095305 9.064654 7.974323 6.757377 27 C 8.753702 9.675567 9.449537 8.246384 7.150915 28 C 10.135487 11.061971 10.819591 9.598887 8.523057 29 C 10.860865 11.886319 11.773396 10.611615 9.455942 30 C 10.304114 11.426252 11.474084 10.408312 9.168013 31 C 8.939541 10.082263 10.184383 9.166547 7.897596 32 H 7.961475 8.409797 8.122258 7.342091 6.832894 33 H 9.074365 10.042596 10.102526 9.204782 8.143668 34 H 5.179032 6.061217 5.892623 4.777424 3.602321 35 H 6.795754 8.068045 8.396390 7.547398 6.171038 36 H 2.926236 4.245350 5.259350 5.274097 4.278193 37 H 1.084919 2.136598 3.387664 3.873683 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346655 9.153987 8.794079 7.535884 6.541423 42 H 11.940604 12.956677 12.818187 11.637385 10.501576 43 H 11.006198 12.180329 12.314492 11.298461 10.026327 44 H 7.009823 8.170421 8.493562 7.737284 6.503290 45 H 5.354469 6.448467 6.740243 6.029009 4.845128 46 H 6.433748 7.419250 7.289250 6.132086 4.900445 47 H 6.785129 7.937625 8.078481 7.110196 5.798233 48 H 7.830445 8.931662 8.923190 7.811665 6.529268 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559462 5.489734 6.288533 7.070894 7.125312 33 H 3.023664 3.474701 3.842806 3.850808 3.438832 34 H 3.200932 3.614590 5.000959 5.882759 5.640111 35 H 2.739621 4.020372 4.968552 5.018169 4.061898 36 H 7.288577 8.333965 9.611419 10.006665 9.159563 37 H 8.325766 9.173698 10.536587 11.145142 10.464856 38 H 10.067721 10.692670 12.078867 12.871399 12.364753 39 H 8.215971 8.306799 9.612503 10.720232 10.656598 40 H 5.950216 6.228635 7.581850 8.567233 8.372337 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970370 4.894570 4.944684 4.015150 45 H 3.456323 4.470864 5.686730 6.108036 5.410788 46 H 3.350488 3.702999 4.814104 5.530135 5.300845 47 H 4.011207 4.738129 5.668113 6.001973 5.446017 48 H 2.670069 3.182467 3.949122 4.294563 3.925140 31 32 33 34 35 31 C 0.000000 32 H 6.418160 0.000000 33 H 2.992463 4.162024 0.000000 34 H 4.436630 4.862858 4.853618 0.000000 35 H 2.791650 7.124061 4.752217 3.541859 0.000000 36 H 7.798295 8.806840 8.538006 5.323990 5.198301 37 H 9.082779 8.425554 9.243059 5.706033 6.799967 38 H 11.007781 9.174151 10.884100 7.083658 8.937504 39 H 9.486262 7.381168 9.486184 5.055260 8.092458 40 H 7.157332 6.448553 7.553480 2.814633 5.629188 41 H 3.371398 5.128044 4.042746 3.179069 4.515197 42 H 3.388392 7.834763 4.611944 6.934997 6.025922 43 H 2.133654 7.924431 3.976079 6.558097 4.528860 44 H 2.785119 5.162857 2.717453 3.615216 2.595561 45 H 4.093633 4.587895 3.808336 2.507202 3.089901 46 H 4.294041 7.284421 6.152533 2.665271 3.062199 47 H 4.448207 8.523813 6.767984 3.942107 2.518467 48 H 3.120792 7.771678 5.644159 3.757237 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310824 0.000000 38 H 4.712559 2.467076 0.000000 39 H 6.288183 4.957761 4.297555 0.000000 40 H 4.745753 4.295140 4.958357 2.482343 0.000000 41 H 8.269460 8.879660 10.194117 7.491444 5.571763 42 H 11.069015 12.228284 13.945855 11.707544 9.593762 43 H 9.642479 11.080610 13.085194 11.601499 9.275488 44 H 5.970122 7.005097 8.972230 8.267422 6.075554 45 H 4.825301 5.458201 7.269082 6.604265 4.537367 46 H 5.807165 6.869195 8.447720 6.360318 4.013010 47 H 5.387636 6.975006 8.873105 7.526539 5.129295 48 H 6.709954 8.108907 9.924264 8.078674 5.685104 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462857 5.941251 4.488304 0.000000 45 H 4.550866 7.162898 6.057592 1.779488 0.000000 46 H 3.532079 6.495002 6.137250 4.755937 4.368292 47 H 4.903764 6.924682 6.030559 4.929586 4.843699 48 H 3.521090 5.198979 4.637137 4.447556 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368831 0.0723257 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244960237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000002 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 857. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2921 2758. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000004401 -0.000002140 2 9 -0.000001232 -0.000001883 -0.000000560 3 9 0.000001934 0.000004386 0.000001535 4 8 0.000000703 0.000001177 0.000000514 5 7 -0.000002949 0.000001054 0.000001415 6 7 -0.000002882 0.000001869 0.000001777 7 7 -0.000004067 0.000002964 0.000002798 8 7 0.000000742 -0.000001479 -0.000001016 9 7 0.000001189 0.000001609 0.000000271 10 6 -0.000003827 0.000003563 0.000002857 11 6 -0.000003662 0.000002034 0.000002200 12 6 -0.000001864 -0.000000480 0.000000330 13 6 -0.000000158 0.000000150 0.000000058 14 6 0.000001093 -0.000001621 -0.000000998 15 6 0.000002902 -0.000001164 -0.000001378 16 6 0.000000467 -0.000002206 -0.000001236 17 6 -0.000000034 -0.000003778 -0.000001805 18 6 0.000000469 -0.000002276 -0.000001309 19 6 0.000001311 0.000000898 0.000000473 20 6 0.000000612 -0.000001420 -0.000000819 21 6 -0.000000121 -0.000002202 -0.000001104 22 6 -0.000000062 -0.000001340 -0.000000762 23 6 0.000000926 0.000000151 -0.000000258 24 6 0.000001558 0.000000993 -0.000000168 25 6 0.000001539 0.000000144 -0.000000397 26 6 0.000000193 0.000000635 0.000000154 27 6 0.000001105 0.000002197 0.000000766 28 6 0.000001129 0.000002803 0.000001053 29 6 0.000000620 0.000001872 0.000000647 30 6 -0.000000219 0.000000196 0.000000234 31 6 -0.000000442 -0.000000362 -0.000000078 32 1 -0.000004117 0.000004259 0.000003314 33 1 -0.000003540 0.000001390 0.000001681 34 1 0.000000719 0.000000893 0.000000150 35 1 0.000000286 -0.000002547 -0.000001366 36 1 -0.000000225 -0.000004903 -0.000002307 37 1 -0.000000870 -0.000003412 -0.000001404 38 1 -0.000000536 -0.000002043 -0.000000779 39 1 0.000002408 0.000002142 0.000000351 40 1 0.000002059 0.000000764 -0.000000263 41 1 0.000001503 0.000003092 0.000001040 42 1 0.000000700 0.000002314 0.000000944 43 1 -0.000000792 -0.000000603 -0.000000054 44 1 -0.000002716 -0.000001272 0.000000109 45 1 -0.000002217 -0.000000823 0.000000318 46 1 0.000003474 -0.000000198 -0.000001177 47 1 0.000003547 -0.000002310 -0.000002213 48 1 0.000003185 -0.000000825 -0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000095 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 5.05D-11 DEPred=-4.92D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.98621847D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.707219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929907 6.648870 2 9 0 -2.037569 10.789942 2.893225 3 9 0 2.327130 9.578269 -0.075650 4 8 0 1.106917 8.410595 4.411569 5 7 0 1.141265 11.148667 5.066001 6 7 0 2.166207 10.869294 5.895508 7 7 0 2.746642 12.497960 4.439415 8 7 0 -0.478321 7.356345 6.487917 9 7 0 3.707279 4.247059 12.059643 10 6 0 3.101878 11.703078 5.483610 11 6 0 1.508024 12.114909 4.202018 12 6 0 -0.087011 10.386185 5.128829 13 6 0 -0.047950 9.169278 4.169090 14 6 0 -1.327994 8.296898 4.356261 15 6 0 -1.292883 7.067524 3.438566 16 6 0 -1.457413 7.850999 5.789334 17 6 0 -2.195857 7.247637 8.025639 18 6 0 -0.874420 7.014066 7.765968 19 6 0 2.936637 4.718711 11.336195 20 6 0 0.109128 6.433439 8.698339 21 6 0 -0.140616 6.390726 10.075609 22 6 0 0.781067 5.827106 10.943558 23 6 0 1.976460 5.303332 10.438316 24 6 0 2.241973 5.350240 9.066009 25 6 0 1.311261 5.912911 8.205222 26 6 0 0.046131 9.669476 2.732556 27 6 0 1.161508 9.374753 1.949898 28 6 0 1.245191 9.874589 0.659127 29 6 0 0.256635 10.669355 0.100954 30 6 0 -0.860707 10.970364 0.873272 31 6 0 -0.943756 10.468659 2.161021 32 1 0 4.072730 11.744225 5.955824 33 1 0 0.845902 12.498921 3.437797 34 1 0 1.017189 8.018946 5.297468 35 1 0 -2.197838 8.911700 4.109466 36 1 0 -2.752769 7.038190 8.926556 37 1 0 -1.053541 6.817883 10.477049 38 1 0 0.587992 5.796997 12.009899 39 1 0 3.171691 4.944688 8.683183 40 1 0 1.506379 5.947855 7.139672 41 1 0 1.959978 8.766584 2.354905 42 1 0 0.366798 11.039881 -0.911006 43 1 0 -1.666941 11.587387 0.494309 44 1 0 -0.928733 11.038044 4.887275 45 1 0 -0.183399 10.043592 6.160899 46 1 0 -0.398670 6.477202 3.647649 47 1 0 -2.175090 6.444812 3.602903 48 1 0 -1.273746 7.373827 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810735 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670113 4.225453 4.794530 0.000000 5 N 5.451615 3.867121 5.505361 2.815404 0.000000 6 N 5.960525 5.166404 6.111249 3.060943 1.347827 7 N 7.639480 5.310058 5.393181 4.404093 2.188708 8 N 2.556189 5.209862 7.475822 2.817027 4.361950 9 N 9.345987 12.642619 13.326363 9.087902 10.155178 10 C 7.238166 5.827335 6.001702 3.996197 2.079850 11 C 6.595562 4.004960 5.040230 3.731855 1.347072 12 C 4.076961 2.994265 5.793739 2.417206 1.447061 13 C 4.023608 2.865827 4.881199 1.402895 2.477229 14 C 2.840364 2.976448 5.885888 2.438191 3.838431 15 C 3.720592 3.835147 5.635429 2.917125 5.022883 16 C 1.736436 4.166703 7.190568 2.964317 4.260393 17 C 1.717912 6.238162 9.566617 5.032126 5.925696 18 C 2.540382 6.273260 8.849635 4.138597 5.333642 19 C 8.191569 11.527633 12.418415 8.057812 9.158768 20 C 3.985552 7.568803 9.580833 4.825052 6.040906 21 C 4.699342 8.633549 10.922374 6.141462 7.026904 22 C 6.073926 9.868248 11.742423 7.031890 7.936903 23 C 6.757824 10.155970 11.355243 6.836145 7.982935 24 C 6.292909 9.274056 10.072409 5.684888 7.129753 25 C 4.976890 7.950938 9.112611 4.546646 6.107106 26 C 5.236913 2.371300 3.619019 2.351411 2.971917 27 C 6.417848 3.623081 2.345834 2.644316 3.585705 28 C 7.574771 4.074994 1.341006 4.030287 4.588530 29 C 7.794426 3.615894 2.347043 4.940281 5.065965 30 C 6.857571 2.344731 3.605647 4.789938 4.649587 31 C 5.537864 1.354906 4.061304 3.675031 3.639867 32 H 8.034094 6.901154 6.642075 4.721638 3.120892 33 H 6.760413 3.395817 4.802974 4.210792 2.135761 34 H 4.205363 4.773924 5.746114 0.972757 3.140720 35 H 2.828371 2.243373 6.199585 3.356155 4.131415 36 H 2.455134 7.140605 10.644111 6.096375 6.852985 37 H 4.420621 8.617422 11.419638 6.632825 7.269959 38 H 6.775506 10.720859 12.782141 8.052006 8.784315 39 H 7.120267 9.737915 9.944873 5.875584 7.462974 40 H 4.914755 7.351033 8.118769 3.696918 5.610869 41 H 6.586726 4.512665 2.588674 2.254841 3.700628 42 H 8.827158 4.507286 2.583996 5.982535 6.027956 43 H 7.275882 2.555010 4.507107 5.755972 5.383201 44 H 4.111758 2.295062 6.112464 3.357627 2.080642 45 H 3.526786 3.830494 6.738978 2.718777 2.043214 46 H 4.207046 4.674919 5.559637 2.566783 5.119151 47 H 3.479368 4.404851 6.604566 3.910219 5.938444 48 H 4.615483 3.536422 4.889418 3.290635 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436810 6.405697 0.000000 9 N 9.177443 11.272447 7.630926 0.000000 10 C 1.319218 1.359549 5.720187 9.960067 0.000000 11 C 2.202878 1.318052 5.640464 11.334993 2.086254 12 C 2.428617 3.600622 3.343677 10.006083 3.468298 13 C 3.282235 4.354647 2.974711 10.029497 4.250827 14 C 4.603905 5.853076 2.480029 10.054713 5.700592 15 C 5.696958 6.841718 3.169460 10.357587 6.707049 16 C 4.717203 6.410196 1.300509 8.887024 5.976548 17 C 6.056523 8.053273 2.307887 7.753946 7.374203 18 C 5.254220 7.365538 1.381110 6.861773 6.557968 19 C 8.247686 10.398000 6.490366 1.157463 9.113805 20 C 5.635978 7.865960 2.466336 5.387515 6.860038 21 C 6.546163 8.797798 3.730683 4.830942 7.734423 22 C 7.268087 9.521957 4.876204 3.507836 8.350104 23 C 7.187005 9.399078 5.083942 2.596180 8.171440 24 C 6.365358 8.529360 4.251002 3.510836 7.343812 25 C 5.534569 7.720395 2.869711 4.834514 6.643758 26 C 3.992311 4.266902 4.441662 11.393031 4.587094 27 C 4.337155 4.297066 5.230357 11.618139 4.655455 28 C 5.409010 4.840146 6.579274 12.950009 5.483274 29 C 6.104367 5.325991 7.232530 14.005823 6.175515 30 C 5.864749 5.297537 6.688168 13.827661 6.123249 31 C 4.876348 4.788338 5.350249 12.582653 5.378712 32 H 2.098565 2.150842 6.344185 9.674589 1.080385 33 H 3.230980 2.148501 6.123960 12.272609 3.147721 34 H 3.130875 4.877379 2.023057 8.196995 4.237146 35 H 5.105586 6.117027 3.321581 10.946899 6.145491 36 H 6.932600 8.954722 3.349821 7.703173 8.239657 37 H 6.911674 9.119084 4.066202 5.637300 8.128165 38 H 8.099675 10.338032 5.836169 3.483495 9.153899 39 H 6.624431 8.674223 4.894677 3.489130 7.477832 40 H 5.118972 7.192601 2.519456 5.651795 6.197641 41 H 4.123080 4.345940 5.001586 10.847170 4.440240 42 H 7.042415 6.034622 8.308233 15.017955 6.986531 43 H 6.661953 5.989384 7.432218 14.714605 6.902763 44 H 3.259396 3.979990 4.039782 10.911139 4.128403 45 H 2.504568 4.191965 2.723090 9.139603 3.742413 46 H 5.560750 6.838817 2.974283 9.622577 6.552433 47 H 6.609005 7.846261 3.468894 10.533225 7.683282 48 H 6.028150 6.827844 4.174219 11.317463 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528161 0.000000 13 C 3.331499 1.550319 0.000000 14 C 4.758571 2.549906 1.560317 0.000000 15 C 5.822717 3.914669 2.549685 1.534522 0.000000 16 C 5.430868 2.956593 2.519849 1.506411 2.483347 17 C 7.213124 4.763321 4.814476 3.913882 4.678573 18 C 6.663061 4.352667 4.273819 3.671170 4.347917 19 C 10.375027 8.932755 8.948895 8.928045 9.261659 20 C 7.379222 5.329547 5.293730 4.938769 5.480229 21 C 8.365605 6.359025 6.528086 6.144452 6.770237 22 C 9.247340 7.439747 7.599395 7.344419 7.884467 23 C 9.247077 7.634394 7.638519 7.541369 7.924486 24 C 8.364081 6.803404 6.618808 6.603725 6.863847 25 C 7.384385 5.606206 5.361133 5.240568 5.552991 26 C 3.205712 2.504700 1.524034 2.531523 3.010243 27 C 3.563786 3.561938 2.535710 3.626290 3.682863 28 C 4.200022 4.691985 3.806510 4.772755 4.695393 29 C 4.524856 5.047554 4.346577 5.123206 5.149160 30 C 4.242808 4.364589 3.842772 4.415540 4.690380 31 C 3.589851 3.090097 2.554056 3.111794 3.649895 32 H 3.129051 4.453273 5.177140 6.603824 7.549698 33 H 1.081621 2.862441 3.524243 4.819377 5.837335 34 H 4.268236 2.617540 1.931585 2.542245 3.114026 35 H 4.899237 2.769260 2.166084 1.093398 2.161026 36 H 8.139330 5.721719 5.872909 4.949942 5.678923 37 H 8.602100 6.501571 6.806660 6.302925 7.046975 38 H 10.085905 8.298518 8.558913 8.276393 8.866774 39 H 8.617465 7.270658 6.970673 7.085670 7.207278 40 H 6.830986 5.126515 4.649501 4.615088 4.773648 41 H 3.850632 3.808927 2.735910 3.877730 3.826517 42 H 5.347999 6.092033 5.429415 6.175790 6.119881 43 H 4.909764 5.041610 4.687472 5.084965 5.407192 44 H 2.750818 1.091680 2.187203 2.820509 4.242216 45 H 3.314888 1.091709 2.179467 2.760028 4.183185 46 H 5.977169 4.191799 2.764449 2.162652 1.091702 47 H 6.787803 4.714123 3.502571 2.171484 1.092275 48 H 5.787806 4.240590 2.809019 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704326 0.000000 20 C 3.595252 2.535429 1.474384 4.230058 0.000000 21 C 4.715771 3.026663 2.502290 3.722124 1.400382 22 C 5.972684 4.403889 3.774465 2.455441 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237672 5.764882 10.338651 6.787228 27 C 4.890997 7.260246 6.598828 10.626966 7.436417 28 C 6.141499 8.544425 7.948745 11.976805 8.818224 29 C 6.575619 8.973489 8.566964 12.993199 9.585393 30 C 5.852706 8.172985 7.947437 12.766196 9.097029 31 C 4.503404 6.807091 6.584410 11.502312 7.754230 32 H 6.765162 7.987405 7.079925 8.921713 7.171888 33 H 5.695452 7.607666 7.195569 11.282178 8.062642 34 H 2.528595 4.285033 3.268251 7.144373 3.860613 35 H 2.120206 4.255058 4.326946 9.806610 5.702773 36 H 3.490096 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738428 2.724065 4.589790 2.159492 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184626 5.877628 4.636229 2.672974 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192732 6.354899 9.899632 7.007736 42 H 7.641419 10.040516 9.645605 14.019815 10.659513 43 H 6.483964 8.708278 8.626725 13.635180 9.850061 44 H 3.354173 5.081547 4.947952 9.821590 6.066609 45 H 2.562936 3.917220 3.497397 8.054358 4.422372 46 H 2.755915 4.794815 4.180325 8.563312 5.076341 47 H 2.696832 4.495059 4.398512 9.429369 5.584017 48 H 3.437351 5.711754 5.402548 10.237548 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789020 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064664 7.974344 6.757397 27 C 8.753692 9.675560 9.449544 8.246403 7.150934 28 C 10.135477 11.061964 10.819597 9.598905 8.523075 29 C 10.860857 11.886314 11.773405 10.611634 9.455959 30 C 10.304107 11.426250 11.474094 10.408332 9.168030 31 C 8.939534 10.082261 10.184394 9.166567 7.897614 32 H 7.961461 8.409807 8.122327 7.342206 6.832989 33 H 9.074349 10.042598 10.102571 9.204859 8.143736 34 H 5.179020 6.061209 5.892630 4.777447 3.602346 35 H 6.795758 8.068048 8.396394 7.547400 6.171039 36 H 2.926239 4.245352 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346644 9.153979 8.794085 7.535904 6.541444 42 H 11.940595 12.956672 12.818195 11.637403 10.501593 43 H 11.006191 12.180327 12.314503 11.298480 10.026342 44 H 7.009814 8.170426 8.493594 7.737333 6.503333 45 H 5.354457 6.448471 6.740278 6.029067 4.845182 46 H 6.433718 7.419211 7.289196 6.132020 4.900383 47 H 6.785126 7.937609 8.078442 7.110138 5.798181 48 H 7.830429 8.931637 8.923149 7.811614 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384522 32 H 5.559455 5.489723 6.288522 7.070886 7.125307 33 H 3.023700 3.474749 3.842858 3.850853 3.438865 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739618 4.020368 4.968546 5.018163 4.061892 36 H 7.288563 8.333958 9.611411 10.006654 9.159546 37 H 8.325746 9.173677 10.536566 11.145122 10.464838 38 H 10.067711 10.692656 12.078853 12.871389 12.364745 39 H 8.216003 8.306831 9.612533 10.720262 10.656627 40 H 5.950248 6.228670 7.581881 8.567262 8.372363 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732427 3.970369 4.894569 4.944684 4.015150 45 H 3.456325 4.470867 5.686732 6.108039 5.410790 46 H 3.350501 3.703015 4.814124 5.530156 5.300863 47 H 4.011208 4.738130 5.668114 6.001975 5.446018 48 H 2.670070 3.182460 3.949120 4.294569 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418156 0.000000 33 H 2.992490 4.162024 0.000000 34 H 4.436631 4.862866 4.853647 0.000000 35 H 2.791645 7.124062 4.752226 3.541857 0.000000 36 H 7.798276 8.806785 8.537944 5.323979 5.198302 37 H 9.082761 8.425497 9.243005 5.706009 6.799971 38 H 11.007774 9.174135 10.884082 7.083644 8.937509 39 H 9.486293 7.381332 9.486295 5.055295 8.092460 40 H 7.157359 6.448687 7.553580 2.814683 5.629187 41 H 3.371398 5.128029 4.042791 3.179070 4.515194 42 H 3.388392 7.834755 4.611988 6.934998 6.025915 43 H 2.133653 7.924428 3.976103 6.558098 4.528853 44 H 2.785119 5.162860 2.717439 3.615221 2.595565 45 H 4.093635 4.587902 3.808331 2.507212 3.089907 46 H 4.294056 7.284410 6.152569 2.665246 3.062199 47 H 4.448208 8.523807 6.768005 3.942093 2.518464 48 H 3.120803 7.771660 5.644193 3.757211 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879637 10.194101 7.491477 5.571802 42 H 11.069005 12.228264 13.945844 11.707573 9.593789 43 H 9.642458 11.080592 13.085188 11.601528 9.275511 44 H 5.970070 7.005064 8.972224 8.267489 6.075614 45 H 4.825242 5.458159 7.269072 6.604344 4.537445 46 H 5.807181 6.869179 8.447686 6.360241 4.012934 47 H 5.387680 6.975023 8.873098 7.526465 5.129221 48 H 6.709979 8.108904 9.924245 8.078611 5.685046 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462856 5.941252 4.488304 0.000000 45 H 4.550868 7.162901 6.057593 1.779488 0.000000 46 H 3.532093 6.495023 6.137268 4.755936 4.368284 47 H 4.903765 6.924683 6.030560 4.929585 4.843697 48 H 3.521078 5.198986 4.637152 4.447560 4.747052 46 47 48 46 H 0.000000 47 H 1.777279 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240858286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000030 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3495 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2095 288. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 -0.000004116 -0.000002063 2 9 -0.000001201 -0.000001961 -0.000000624 3 9 0.000001927 0.000004345 0.000001588 4 8 0.000000782 0.000001614 0.000000177 5 7 -0.000002636 0.000000894 0.000001516 6 7 -0.000003531 0.000002322 0.000002125 7 7 -0.000004442 0.000004123 0.000003240 8 7 0.000000906 -0.000001249 -0.000000846 9 7 0.000001380 0.000001566 0.000000661 10 6 -0.000003714 0.000002515 0.000002167 11 6 -0.000002888 0.000001598 0.000001384 12 6 -0.000002279 -0.000000014 0.000000726 13 6 0.000000447 -0.000000257 -0.000000121 14 6 0.000000236 -0.000001693 -0.000001139 15 6 0.000002976 -0.000001283 -0.000001642 16 6 0.000000773 -0.000002247 -0.000001418 17 6 0.000000056 -0.000004068 -0.000002170 18 6 0.000000485 -0.000002217 -0.000001105 19 6 0.000000877 0.000001153 -0.000000333 20 6 0.000000585 -0.000001443 -0.000000957 21 6 -0.000000188 -0.000002181 -0.000000845 22 6 0.000000006 -0.000001492 -0.000000554 23 6 0.000000954 0.000000134 -0.000000177 24 6 0.000001940 0.000000826 0.000000060 25 6 0.000001522 0.000000170 -0.000000408 26 6 0.000000288 0.000000697 0.000000493 27 6 0.000000799 0.000002399 0.000000840 28 6 0.000001495 0.000002746 0.000000905 29 6 0.000000277 0.000001789 0.000000943 30 6 -0.000000306 0.000000290 0.000000062 31 6 -0.000000255 -0.000000285 0.000000093 32 1 -0.000004168 0.000004276 0.000003323 33 1 -0.000003633 0.000001184 0.000001793 34 1 0.000000714 0.000000802 0.000000353 35 1 0.000000357 -0.000002603 -0.000001233 36 1 -0.000000260 -0.000004928 -0.000002345 37 1 -0.000000856 -0.000003503 -0.000001430 38 1 -0.000000580 -0.000002048 -0.000000877 39 1 0.000002347 0.000002253 0.000000336 40 1 0.000002111 0.000000787 -0.000000219 41 1 0.000001566 0.000002950 0.000001054 42 1 0.000000723 0.000002356 0.000000861 43 1 -0.000000707 -0.000000577 -0.000000076 44 1 -0.000002542 -0.000001363 0.000000320 45 1 -0.000002234 -0.000000960 0.000000149 46 1 0.000003455 -0.000000274 -0.000001143 47 1 0.000003582 -0.000002260 -0.000002194 48 1 0.000003084 -0.000000769 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000700 RMS 0.000000118 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.09D-11 DEPred=-5.71D-11 R= 3.67D-01 Trust test= 3.67D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.95837622D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Quartic linear search produced a step of -0.39157. Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 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0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13856 D100 0.00384 -0.00000 0.00000 0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 0.00000 0.00000 -3.10694 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 -0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 -0.00000 0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.463529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964135 7.929884 6.648862 2 9 0 -2.037567 10.789950 2.893233 3 9 0 2.327125 9.578270 -0.075650 4 8 0 1.106912 8.410587 4.411565 5 7 0 1.141275 11.148655 5.065999 6 7 0 2.166214 10.869283 5.895509 7 7 0 2.746659 12.497939 4.439409 8 7 0 -0.478323 7.356348 6.487917 9 7 0 3.707290 4.247098 12.059654 10 6 0 3.101890 11.703059 5.483607 11 6 0 1.508040 12.114889 4.202009 12 6 0 -0.087005 10.386181 5.128832 13 6 0 -0.047953 9.169275 4.169090 14 6 0 -1.328000 8.296900 4.356261 15 6 0 -1.292899 7.067530 3.438559 16 6 0 -1.457418 7.850994 5.789332 17 6 0 -2.195866 7.247611 8.025630 18 6 0 -0.874425 7.014057 7.765965 19 6 0 2.936646 4.718740 11.336202 20 6 0 0.109126 6.433438 8.698338 21 6 0 -0.140626 6.390713 10.075606 22 6 0 0.781060 5.827102 10.943558 23 6 0 1.976464 5.303350 10.438320 24 6 0 2.241985 5.350269 9.066015 25 6 0 1.311270 5.912931 8.205226 26 6 0 0.046129 9.669477 2.732558 27 6 0 1.161504 9.374752 1.949898 28 6 0 1.245188 9.874593 0.659129 29 6 0 0.256634 10.669365 0.100960 30 6 0 -0.860706 10.970376 0.873280 31 6 0 -0.943755 10.468667 2.161028 32 1 0 4.072741 11.744205 5.955822 33 1 0 0.845921 12.498898 3.437785 34 1 0 1.017187 8.018941 5.297465 35 1 0 -2.197842 8.911707 4.109472 36 1 0 -2.752780 7.038154 8.926543 37 1 0 -1.053560 6.817853 10.477044 38 1 0 0.587979 5.796984 12.009898 39 1 0 3.171712 4.944734 8.683192 40 1 0 1.506394 5.947884 7.139677 41 1 0 1.959971 8.766578 2.354902 42 1 0 0.366798 11.039894 -0.910999 43 1 0 -1.666936 11.587404 0.494320 44 1 0 -0.928726 11.038044 4.887284 45 1 0 -0.183389 10.043585 6.160902 46 1 0 -0.398688 6.477203 3.647634 47 1 0 -2.175108 6.444821 3.602897 48 1 0 -1.273767 7.373840 2.390218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810744 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670118 4.225452 4.794528 0.000000 5 N 5.451636 3.867120 5.505353 2.815401 0.000000 6 N 5.960544 5.166404 6.111248 3.060947 1.347826 7 N 7.639501 5.310057 5.393165 4.404088 2.188708 8 N 2.556190 5.209858 7.475821 2.817026 4.361942 9 N 9.345987 12.642609 13.326360 9.087897 10.155153 10 C 7.238185 5.827334 6.001694 3.996196 2.079849 11 C 6.595583 4.004958 5.040209 3.731845 1.347073 12 C 4.076979 2.994265 5.793737 2.417205 1.447061 13 C 4.023615 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976447 5.885889 2.438192 3.838431 15 C 3.720582 3.835142 5.635429 2.917128 5.022882 16 C 1.736436 4.166704 7.190568 2.964317 4.260396 17 C 1.717912 6.238167 9.566617 5.032130 5.925712 18 C 2.540383 6.273260 8.849635 4.138598 5.333644 19 C 8.191569 11.527624 12.418411 8.057808 9.158745 20 C 3.985553 7.568799 9.580833 4.825051 6.040901 21 C 4.699342 8.633548 10.922377 6.141467 7.026908 22 C 6.073926 9.868244 11.742425 7.031893 7.936900 23 C 6.757824 10.155962 11.355241 6.836142 7.982917 24 C 6.292911 9.274047 10.072403 5.684879 7.129725 25 C 4.976891 7.950930 9.112606 4.546638 6.107082 26 C 5.236918 2.371300 3.619019 2.351410 2.971912 27 C 6.417851 3.623081 2.345834 2.644314 3.585698 28 C 7.574774 4.074994 1.341006 4.030286 4.588522 29 C 7.794430 3.615893 2.347044 4.940279 5.065957 30 C 6.857577 2.344731 3.605647 4.789937 4.649581 31 C 5.537871 1.354906 4.061304 3.675030 3.639862 32 H 8.034113 6.901154 6.642072 4.721640 3.120891 33 H 6.760431 3.395812 4.802943 4.210777 2.135760 34 H 4.205369 4.773923 5.746113 0.972757 3.140714 35 H 2.828371 2.243373 6.199588 3.356156 4.131414 36 H 2.455134 7.140612 10.644112 6.096379 6.853005 37 H 4.420620 8.617425 11.419645 6.632834 7.269976 38 H 6.775505 10.720857 12.782145 8.052011 8.784318 39 H 7.120268 9.737903 9.944863 5.875571 7.462934 40 H 4.914758 7.351023 8.118759 3.696902 5.610835 41 H 6.586727 4.512665 2.588674 2.254839 3.700622 42 H 8.827162 4.507285 2.583996 5.982533 6.027947 43 H 7.275889 2.555011 4.507107 5.755971 5.383196 44 H 4.111777 2.295064 6.112465 3.357627 2.080643 45 H 3.526810 3.830496 6.738975 2.718775 2.043214 46 H 4.207038 4.674915 5.559633 2.566787 5.119151 47 H 3.479350 4.404848 6.604568 3.910222 5.938444 48 H 4.615472 3.536414 4.889421 3.290641 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436805 6.405689 0.000000 9 N 9.177414 11.272415 7.630926 0.000000 10 C 1.319218 1.359549 5.720180 9.960033 0.000000 11 C 2.202878 1.318052 5.640455 11.334965 2.086254 12 C 2.428616 3.600622 3.343670 10.006063 3.468297 13 C 3.282238 4.354645 2.974707 10.029490 4.250827 14 C 4.603909 5.853075 2.480030 10.054715 5.700593 15 C 5.696964 6.841715 3.169470 10.357606 6.707050 16 C 4.717208 6.410199 1.300509 8.887025 5.976551 17 C 6.056539 8.053290 2.307886 7.753946 7.374220 18 C 5.254223 7.365540 1.381110 6.861773 6.557970 19 C 8.247660 10.397971 6.490366 1.157463 9.113775 20 C 5.635972 7.865954 2.466337 5.387514 6.860031 21 C 6.546168 8.797803 3.730684 4.830941 7.734428 22 C 7.268084 9.521954 4.876205 3.507835 8.350101 23 C 7.186985 9.399056 5.083942 2.596179 8.171416 24 C 6.365326 8.529325 4.251002 3.510837 7.343775 25 C 5.534542 7.720366 2.869711 4.834514 6.643728 26 C 3.992312 4.266896 4.441660 11.393025 4.587091 27 C 4.337155 4.297054 5.230355 11.618134 4.655450 28 C 5.409009 4.840132 6.579272 12.950004 5.483267 29 C 6.104364 5.325978 7.232528 14.005817 6.175508 30 C 5.864746 5.297528 6.688166 13.827654 6.123243 31 C 4.876347 4.788332 5.350246 12.582645 5.378709 32 H 2.098565 2.150842 6.344179 9.674551 1.080385 33 H 3.230979 2.148501 6.123949 12.272582 3.147721 34 H 3.130874 4.877372 2.023056 8.196991 4.237141 35 H 5.105587 6.117026 3.321579 10.946897 6.145491 36 H 6.932620 8.954745 3.349821 7.703173 8.239679 37 H 6.911692 9.119105 4.066203 5.637298 8.128186 38 H 8.099678 10.338037 5.836170 3.483493 9.153903 39 H 6.624386 8.674173 4.894677 3.489131 7.477779 40 H 5.118934 7.192560 2.519456 5.651795 6.197597 41 H 4.123082 4.345930 5.001584 10.847167 4.440236 42 H 7.042412 6.034608 8.308231 15.017949 6.986523 43 H 6.661950 5.989375 7.432217 14.714596 6.902758 44 H 3.259394 3.979992 4.039774 10.911117 4.128403 45 H 2.504564 4.191965 2.723080 9.139580 3.742411 46 H 5.560758 6.838814 2.974297 9.622603 6.552435 47 H 6.609010 7.846259 3.468905 10.533248 7.683283 48 H 6.028156 6.827840 4.174228 11.317483 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430869 2.956596 2.519849 1.506411 2.483348 17 C 7.213141 4.763334 4.814481 3.913882 4.678568 18 C 6.663063 4.352668 4.273819 3.671171 4.347922 19 C 10.375001 8.932737 8.948887 8.928046 9.261676 20 C 7.379215 5.329541 5.293728 4.938770 5.480239 21 C 8.365610 6.359026 6.528087 6.144454 6.770245 22 C 9.247338 7.439743 7.599394 7.344421 7.884477 23 C 9.247057 7.634379 7.638513 7.541371 7.924502 24 C 8.364050 6.803383 6.618799 6.603727 6.863866 25 C 7.384359 5.606187 5.361124 5.240571 5.553009 26 C 3.205700 2.504699 1.524033 2.531523 3.010243 27 C 3.563768 3.561936 2.535709 3.626290 3.682863 28 C 4.200002 4.691983 3.806509 4.772756 4.695393 29 C 4.524838 5.047552 4.346576 5.123206 5.149158 30 C 4.242794 4.364587 3.842772 4.415540 4.690378 31 C 3.589840 3.090095 2.554055 3.111795 3.649893 32 H 3.129051 4.453272 5.177142 6.603826 7.549702 33 H 1.081621 2.862441 3.524231 4.819369 5.837320 34 H 4.268226 2.617537 1.931585 2.542248 3.114034 35 H 4.899235 2.769260 2.166084 1.093398 2.161026 36 H 8.139352 5.721735 5.872915 4.949941 5.678916 37 H 8.602119 6.501581 6.806667 6.302926 7.046978 38 H 10.085909 8.298517 8.558914 8.276395 8.866783 39 H 8.617420 7.270629 6.970659 7.085672 7.207301 40 H 6.830947 5.126489 4.649487 4.615091 4.773670 41 H 3.850615 3.808926 2.735909 3.877730 3.826518 42 H 5.347980 6.092031 5.429414 6.175790 6.119879 43 H 4.909753 5.041609 4.687472 5.084966 5.407190 44 H 2.750823 1.091679 2.187204 2.820510 4.242217 45 H 3.314890 1.091709 2.179467 2.760031 4.183188 46 H 5.977160 4.191801 2.764449 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787796 4.240591 2.809020 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265627 1.438718 2.791342 24 C 5.538580 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861528 6.237675 5.764882 10.338645 6.787226 27 C 4.890997 7.260247 6.598828 10.626961 7.436415 28 C 6.141499 8.544427 7.948745 11.976800 8.818223 29 C 6.575619 8.973492 8.566964 12.993193 9.585392 30 C 5.852707 8.172988 7.947437 12.766188 9.097027 31 C 4.503405 6.807095 6.584410 11.502304 7.754228 32 H 6.765166 7.987421 7.079927 8.921680 7.171881 33 H 5.695450 7.607680 7.195569 11.282153 8.062635 34 H 2.528598 4.285037 3.268253 7.144368 3.860613 35 H 2.120205 4.255057 4.326945 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738427 2.724066 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184627 5.877629 4.636229 2.672975 3.405275 40 H 3.772193 4.022553 2.682771 4.600787 2.148847 41 H 4.930735 7.192732 6.354898 9.899628 7.007734 42 H 7.641419 10.040518 9.645605 14.019809 10.659511 43 H 6.483965 8.708283 8.626726 13.635172 9.850059 44 H 3.354175 5.081558 4.947951 9.821570 6.066601 45 H 2.562941 3.917237 3.497399 8.054336 4.422364 46 H 2.755918 4.794813 4.180333 8.563335 5.076356 47 H 2.696832 4.495050 4.398516 9.429389 5.584028 48 H 3.437351 5.711749 5.402553 10.237566 6.526034 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095300 9.064658 7.974335 6.757389 27 C 8.753695 9.675561 9.449540 8.246396 7.150928 28 C 10.135479 11.061965 10.819594 9.598898 8.523069 29 C 10.860858 11.886314 11.773400 10.611627 9.455953 30 C 10.304107 11.426249 11.474089 10.408324 9.168023 31 C 8.939534 10.082259 10.184388 9.166559 7.897607 32 H 7.961467 8.409803 8.122302 7.342166 6.832957 33 H 9.074352 10.042594 10.102551 9.204829 8.143709 34 H 5.179024 6.061211 5.892626 4.777438 3.602338 35 H 6.795756 8.068046 8.396392 7.547399 6.171039 36 H 2.926239 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346647 9.153980 8.794082 7.535897 6.541437 42 H 11.940597 12.956671 12.818191 11.637396 10.501587 43 H 11.006192 12.180326 12.314497 11.298473 10.026336 44 H 7.009812 8.170418 8.493577 7.737311 6.503314 45 H 5.354457 6.448464 6.740260 6.029042 4.845159 46 H 6.433731 7.419227 7.289218 6.132046 4.900408 47 H 6.785131 7.937620 8.078460 7.110163 5.798203 48 H 7.830437 8.931648 8.923166 7.811634 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489722 6.288519 7.070882 7.125303 33 H 3.023679 3.474721 3.842827 3.850824 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739620 4.020371 4.968549 5.018166 4.061895 36 H 7.288567 8.333960 9.611414 10.006657 9.159550 37 H 8.325751 9.173683 10.536572 11.145127 10.464842 38 H 10.067712 10.692659 12.078856 12.871390 12.364745 39 H 8.215991 8.306819 9.612522 10.720251 10.656616 40 H 5.950237 6.228658 7.581871 8.567252 8.372354 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732428 3.970370 4.894570 4.944684 4.015151 45 H 3.456324 4.470864 5.686729 6.108037 5.410789 46 H 3.350498 3.703012 4.814120 5.530151 5.300859 47 H 4.011208 4.738131 5.668115 6.001975 5.446017 48 H 2.670070 3.182464 3.949122 4.294568 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992472 4.162024 0.000000 34 H 4.436630 4.862864 4.853633 0.000000 35 H 2.791647 7.124063 4.752220 3.541860 0.000000 36 H 7.798281 8.806807 8.537965 5.323984 5.198301 37 H 9.082765 8.425518 9.243023 5.706018 6.799969 38 H 11.007773 9.174139 10.884085 7.083648 8.937506 39 H 9.486281 7.381274 9.486252 5.055281 8.092459 40 H 7.157350 6.448642 7.553543 2.814666 5.629187 41 H 3.371398 5.128030 4.042766 3.179069 4.515196 42 H 3.388392 7.834750 4.611959 6.934997 6.025918 43 H 2.133653 7.924424 3.976085 6.558098 4.528856 44 H 2.785120 5.162859 2.717446 3.615219 2.595565 45 H 4.093635 4.587898 3.808334 2.507207 3.089908 46 H 4.294052 7.284416 6.152552 2.665257 3.062199 47 H 4.448207 8.523811 6.767992 3.942100 2.518464 48 H 3.120800 7.771665 5.644173 3.757221 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269458 8.879644 10.194105 7.491465 5.571789 42 H 11.069008 12.228269 13.945845 11.707562 9.593781 43 H 9.642464 11.080596 13.085187 11.601517 9.275504 44 H 5.970084 7.005070 8.972219 8.267461 6.075591 45 H 4.825263 5.458171 7.269070 6.604311 4.537414 46 H 5.807176 6.869187 8.447701 6.360271 4.012963 47 H 5.387667 6.975021 8.873105 7.526495 5.129251 48 H 6.709971 8.108907 9.924254 8.078635 5.685068 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462856 5.941252 4.488305 0.000000 45 H 4.550865 7.162899 6.057593 1.779488 0.000000 46 H 3.532090 6.495018 6.137263 4.755937 4.368288 47 H 4.903766 6.924683 6.030559 4.929585 4.843700 48 H 3.521083 5.198985 4.637147 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723255 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2245565994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000015 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2269 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3087 1618. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 -0.000004323 -0.000002153 2 9 -0.000001214 -0.000001886 -0.000000561 3 9 0.000001919 0.000004373 0.000001569 4 8 0.000000705 0.000001345 0.000000412 5 7 -0.000002879 0.000001036 0.000001305 6 7 -0.000003034 0.000001992 0.000001987 7 7 -0.000004274 0.000003198 0.000002815 8 7 0.000000770 -0.000001444 -0.000000968 9 7 0.000001286 0.000001547 0.000000438 10 6 -0.000003718 0.000003319 0.000002715 11 6 -0.000003471 0.000002041 0.000001998 12 6 -0.000002077 -0.000000373 0.000000408 13 6 -0.000000000 -0.000000098 0.000000022 14 6 0.000000868 -0.000001594 -0.000001007 15 6 0.000002904 -0.000001215 -0.000001503 16 6 0.000000614 -0.000002124 -0.000001305 17 6 0.000000084 -0.000003824 -0.000001924 18 6 0.000000441 -0.000002317 -0.000001159 19 6 0.000000914 0.000001148 -0.000000043 20 6 0.000000626 -0.000001427 -0.000000927 21 6 -0.000000111 -0.000002191 -0.000001000 22 6 0.000000164 -0.000001484 -0.000000734 23 6 0.000000994 0.000000108 -0.000000127 24 6 0.000001655 0.000000919 0.000000090 25 6 0.000001525 0.000000136 -0.000000354 26 6 0.000000220 0.000000600 0.000000237 27 6 0.000001011 0.000002278 0.000000787 28 6 0.000001235 0.000002815 0.000000961 29 6 0.000000555 0.000001811 0.000000745 30 6 -0.000000268 0.000000239 0.000000157 31 6 -0.000000405 -0.000000339 -0.000000040 32 1 -0.000004113 0.000004250 0.000003337 33 1 -0.000003523 0.000001309 0.000001804 34 1 0.000000685 0.000000850 0.000000226 35 1 0.000000348 -0.000002532 -0.000001320 36 1 -0.000000244 -0.000004897 -0.000002309 37 1 -0.000000878 -0.000003414 -0.000001426 38 1 -0.000000552 -0.000002026 -0.000000872 39 1 0.000002332 0.000002183 0.000000345 40 1 0.000002069 0.000000762 -0.000000258 41 1 0.000001516 0.000003061 0.000001036 42 1 0.000000701 0.000002325 0.000000924 43 1 -0.000000767 -0.000000604 -0.000000062 44 1 -0.000002630 -0.000001308 0.000000198 45 1 -0.000002197 -0.000000871 0.000000227 46 1 0.000003492 -0.000000229 -0.000001156 47 1 0.000003550 -0.000002314 -0.000002203 48 1 0.000003144 -0.000000808 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004897 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000087 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -5.23D-11 DEPred=-2.46D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.38995468D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90733 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89485 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13176 A41 2.16388 0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 -0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 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D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.829380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929943 6.648881 2 9 0 -2.037572 10.789930 2.893219 3 9 0 2.327140 9.578277 -0.075645 4 8 0 1.106923 8.410602 4.411573 5 7 0 1.141253 11.148678 5.065998 6 7 0 2.166200 10.869312 5.895501 7 7 0 2.746617 12.497988 4.439412 8 7 0 -0.478319 7.356336 6.487915 9 7 0 3.707266 4.247020 12.059634 10 6 0 3.101862 11.703106 5.483603 11 6 0 1.508001 12.114926 4.202016 12 6 0 -0.087017 10.386187 5.128828 13 6 0 -0.047948 9.169279 4.169090 14 6 0 -1.327986 8.296891 4.356260 15 6 0 -1.292864 7.067513 3.438571 16 6 0 -1.457408 7.851001 5.789335 17 6 0 -2.195847 7.247671 8.025650 18 6 0 -0.874415 7.014074 7.765972 19 6 0 2.936627 4.718680 11.336189 20 6 0 0.109129 6.433437 8.698340 21 6 0 -0.140604 6.390743 10.075612 22 6 0 0.781075 5.827113 10.943560 23 6 0 1.976453 5.303311 10.438313 24 6 0 2.241956 5.350199 9.066003 25 6 0 1.311247 5.912880 8.205218 26 6 0 0.046135 9.669475 2.732556 27 6 0 1.161515 9.374758 1.949901 28 6 0 1.245198 9.874593 0.659130 29 6 0 0.256638 10.669352 0.100953 30 6 0 -0.860708 10.970355 0.873268 31 6 0 -0.943756 10.468652 2.161018 32 1 0 4.072716 11.744260 5.955814 33 1 0 0.845873 12.498935 3.437799 34 1 0 1.017193 8.018949 5.297470 35 1 0 -2.197834 8.911686 4.109458 36 1 0 -2.752756 7.038240 8.926573 37 1 0 -1.053517 6.817921 10.477057 38 1 0 0.588009 5.797019 12.009902 39 1 0 3.171662 4.944625 8.683172 40 1 0 1.506356 5.947810 7.139666 41 1 0 1.959987 8.766594 2.354911 42 1 0 0.366801 11.039877 -0.911007 43 1 0 -1.666944 11.587373 0.494303 44 1 0 -0.928744 11.038039 4.887274 45 1 0 -0.183401 10.043594 6.160899 46 1 0 -0.398650 6.477195 3.647665 47 1 0 -2.175070 6.444799 3.602904 48 1 0 -1.273719 7.373811 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810717 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670108 4.225453 4.794530 0.000000 5 N 5.451586 3.867118 5.505359 2.815405 0.000000 6 N 5.960501 5.166401 6.111240 3.060942 1.347827 7 N 7.639451 5.310051 5.393181 4.404099 2.188708 8 N 2.556189 5.209864 7.475824 2.817032 4.361963 9 N 9.345986 12.642626 13.326367 9.087906 10.155208 10 C 7.238140 5.827330 6.001694 3.996199 2.079850 11 C 6.595530 4.004954 5.040234 3.731862 1.347073 12 C 4.076932 2.994265 5.793739 2.417205 1.447061 13 C 4.023596 2.865827 4.881199 1.402895 2.477229 14 C 2.840364 2.976448 5.885888 2.438191 3.838432 15 C 3.720611 3.835151 5.635431 2.917122 5.022883 16 C 1.736435 4.166699 7.190569 2.964317 4.260391 17 C 1.717912 6.238149 9.566615 5.032122 5.925676 18 C 2.540382 6.273256 8.849636 4.138597 5.333641 19 C 8.191568 11.527640 12.418418 8.057817 9.158796 20 C 3.985552 7.568803 9.580835 4.825054 6.040918 21 C 4.699343 8.633546 10.922370 6.141457 7.026901 22 C 6.073927 9.868247 11.742420 7.031887 7.936908 23 C 6.757824 10.155975 11.355247 6.836149 7.982960 24 C 6.292909 9.274066 10.072419 5.684900 7.129793 25 C 4.976889 7.950946 9.112621 4.546659 6.107142 26 C 5.236903 2.371300 3.619019 2.351411 2.971914 27 C 6.417842 3.623081 2.345834 2.644316 3.585703 28 C 7.574765 4.074994 1.341006 4.030288 4.588528 29 C 7.794417 3.615894 2.347043 4.940281 5.065962 30 C 6.857559 2.344731 3.605647 4.789938 4.649584 31 C 5.537851 1.354906 4.061304 3.675031 3.639863 32 H 8.034071 6.901149 6.642063 4.721639 3.120892 33 H 6.760378 3.395810 4.802986 4.210801 2.135761 34 H 4.205357 4.773924 5.746114 0.972757 3.140728 35 H 2.828369 2.243372 6.199582 3.356155 4.131416 36 H 2.455135 7.140590 10.644109 6.096370 6.852959 37 H 4.420622 8.617413 11.419629 6.632814 7.269940 38 H 6.775506 10.720856 12.782134 8.052000 8.784312 39 H 7.120266 9.737929 9.944890 5.875602 7.463028 40 H 4.914754 7.351045 8.118786 3.696942 5.610920 41 H 6.586723 4.512665 2.588674 2.254841 3.700627 42 H 8.827150 4.507285 2.583996 5.982535 6.027952 43 H 7.275869 2.555010 4.507107 5.755972 5.383198 44 H 4.111720 2.295063 6.112467 3.357627 2.080642 45 H 3.526755 3.830496 6.738977 2.718775 2.043214 46 H 4.207062 4.674926 5.559648 2.566782 5.119153 47 H 3.479399 4.404852 6.604567 3.910218 5.938444 48 H 4.615500 3.536431 4.889415 3.290628 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436828 6.405713 0.000000 9 N 9.177482 11.272494 7.630925 0.000000 10 C 1.319218 1.359549 5.720205 9.960116 0.000000 11 C 2.202878 1.318052 5.640477 11.335029 2.086254 12 C 2.428617 3.600622 3.343686 10.006100 3.468298 13 C 3.282233 4.354649 2.974715 10.029504 4.250826 14 C 4.603906 5.853078 2.480027 10.054710 5.700593 15 C 5.696956 6.841721 3.169448 10.357567 6.707048 16 C 4.717203 6.410195 1.300509 8.887023 5.976548 17 C 6.056507 8.053253 2.307887 7.753946 7.374187 18 C 5.254224 7.365541 1.381110 6.861773 6.557973 19 C 8.247722 10.398042 6.490365 1.157463 9.113850 20 C 5.635995 7.865977 2.466336 5.387514 6.860058 21 C 6.546164 8.797798 3.730682 4.830942 7.734425 22 C 7.268097 9.521967 4.876203 3.507836 8.350118 23 C 7.187038 9.399114 5.083941 2.596179 8.171479 24 C 6.365409 8.529415 4.251002 3.510835 7.343872 25 C 5.534615 7.720443 2.869711 4.834513 6.643810 26 C 3.992306 4.266901 4.441665 11.393037 4.587089 27 C 4.337147 4.297066 5.230359 11.618144 4.655449 28 C 5.409001 4.840144 6.579276 12.950014 5.483266 29 C 6.104359 5.325986 7.232532 14.005829 6.175506 30 C 5.864742 5.297531 6.688170 13.827668 6.123240 31 C 4.876343 4.788333 5.350251 12.582659 5.378706 32 H 2.098565 2.150842 6.344204 9.674646 1.080385 33 H 3.230980 2.148501 6.123971 12.272641 3.147721 34 H 3.130883 4.877393 2.023060 8.197000 4.237157 35 H 5.105589 6.117027 3.321582 10.946900 6.145492 36 H 6.932578 8.954695 3.349821 7.703173 8.239634 37 H 6.911657 9.119064 4.066201 5.637299 8.128148 38 H 8.099676 10.338032 5.836169 3.483495 9.153901 39 H 6.624499 8.674299 4.894677 3.489129 7.477912 40 H 5.119036 7.192666 2.519456 5.651794 6.197710 41 H 4.123072 4.345944 5.001589 10.847174 4.440236 42 H 7.042406 6.034617 8.308234 15.017961 6.986521 43 H 6.661947 5.989375 7.432220 14.714612 6.902755 44 H 3.259397 3.979989 4.039787 10.911154 4.128403 45 H 2.504570 4.191965 2.723100 9.139619 3.742414 46 H 5.560748 6.838824 2.974266 9.622549 6.552435 47 H 6.609005 7.846263 3.468883 10.533204 7.683283 48 H 6.028144 6.827843 4.174208 11.317441 6.888939 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331501 1.550319 0.000000 14 C 4.758572 2.549907 1.560318 0.000000 15 C 5.822720 3.914669 2.549685 1.534522 0.000000 16 C 5.430865 2.956588 2.519847 1.506411 2.483348 17 C 7.213102 4.763300 4.814468 3.913882 4.678582 18 C 6.663061 4.352663 4.273817 3.671169 4.347913 19 C 10.375059 8.932771 8.948900 8.928042 9.261640 20 C 7.379234 5.329552 5.293733 4.938767 5.480219 21 C 8.365603 6.359019 6.528082 6.144451 6.770231 22 C 9.247347 7.439747 7.599393 7.344417 7.884457 23 C 9.247105 7.634407 7.638524 7.541367 7.924470 24 C 8.364126 6.803428 6.618820 6.603723 6.863826 25 C 7.384424 5.606228 5.361144 5.240567 5.552971 26 C 3.205713 2.504700 1.524034 2.531523 3.010246 27 C 3.563790 3.561937 2.535710 3.626290 3.682865 28 C 4.200024 4.691985 3.806510 4.772755 4.695397 29 C 4.524855 5.047554 4.346577 5.123206 5.149164 30 C 4.242804 4.364589 3.842772 4.415539 4.690385 31 C 3.589847 3.090097 2.554055 3.111794 3.649900 32 H 3.129051 4.453273 5.177140 6.603825 7.549696 33 H 1.081621 2.862440 3.524246 4.819378 5.837340 34 H 4.268248 2.617544 1.931586 2.542242 3.114016 35 H 4.899237 2.769263 2.166084 1.093398 2.161026 36 H 8.139301 5.721694 5.872900 4.949942 5.678935 37 H 8.602079 6.501553 6.806650 6.302923 7.046975 38 H 10.085902 8.298513 8.558908 8.276391 8.866767 39 H 8.617525 7.270691 6.970690 7.085668 7.207252 40 H 6.831040 5.126548 4.649520 4.615087 4.773622 41 H 3.850639 3.808927 2.735910 3.877730 3.826518 42 H 5.347998 6.092034 5.429415 6.175790 6.119885 43 H 4.909758 5.041611 4.687472 5.084965 5.407198 44 H 2.750817 1.091680 2.187203 2.820508 4.242217 45 H 3.314887 1.091710 2.179467 2.760031 4.183184 46 H 5.977176 4.191799 2.764451 2.162653 1.091702 47 H 6.787805 4.714123 3.502571 2.171484 1.092275 48 H 5.787808 4.240590 2.809016 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237665 5.764881 10.338657 6.787230 27 C 4.890997 7.260242 6.598828 10.626970 7.436418 28 C 6.141499 8.544421 7.948744 11.976809 8.818226 29 C 6.575617 8.973484 8.566963 12.993204 9.585395 30 C 5.852703 8.172977 7.947435 12.766202 9.097030 31 C 4.503401 6.807082 6.584408 11.502318 7.754231 32 H 6.765164 7.987391 7.079932 8.921766 7.171911 33 H 5.695447 7.607642 7.195566 11.282206 8.062651 34 H 2.528594 4.285028 3.268251 7.144378 3.860615 35 H 2.120206 4.255058 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636228 2.672974 3.405275 40 H 3.772191 4.022551 2.682769 4.600787 2.148847 41 H 4.930737 7.192731 6.354900 9.899636 7.007738 42 H 7.641417 10.040510 9.645604 14.019820 10.659514 43 H 6.483961 8.708269 8.626722 13.635186 9.850061 44 H 3.354163 5.081520 4.947944 9.821604 6.066610 45 H 2.562932 3.917196 3.497393 8.054372 4.422377 46 H 2.755914 4.794821 4.180316 8.563285 5.076325 47 H 2.696836 4.495077 4.398512 9.429349 5.584009 48 H 3.437352 5.711762 5.402544 10.237527 6.526014 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789020 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095299 9.064668 7.974355 6.757407 27 C 8.753688 9.675558 9.449548 8.246414 7.150945 28 C 10.135473 11.061962 10.819601 9.598916 8.523085 29 C 10.860853 11.886312 11.773409 10.611644 9.455968 30 C 10.304103 11.426248 11.474099 10.408342 9.168039 31 C 8.939530 10.082260 10.184399 9.166577 7.897623 32 H 7.961467 8.409824 8.122373 7.342273 6.833046 33 H 9.074344 10.042601 10.102594 9.204898 8.143769 34 H 5.179015 6.061207 5.892634 4.777459 3.602360 35 H 6.795760 8.068050 8.396395 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154395 3.406131 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153976 8.794088 7.535915 6.541456 42 H 11.940591 12.956669 12.818199 11.637413 10.501602 43 H 11.006188 12.180326 12.314508 11.298490 10.026350 44 H 7.009806 8.170424 8.493604 7.737354 6.503351 45 H 5.354450 6.448470 6.740291 6.029091 4.845205 46 H 6.433706 7.419194 7.289171 6.131991 4.900356 47 H 6.785125 7.937603 8.078425 7.110113 5.798158 48 H 7.830423 8.931626 8.923131 7.811591 6.529203 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559449 5.489715 6.288511 7.070875 7.125297 33 H 3.023704 3.474759 3.842868 3.850859 3.438865 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739616 4.020366 4.968543 5.018160 4.061890 36 H 7.288555 8.333954 9.611407 10.006647 9.159535 37 H 8.325736 9.173667 10.536556 11.145113 10.464828 38 H 10.067706 10.692650 12.078847 12.871383 12.364741 39 H 8.216019 8.306848 9.612549 10.720277 10.656642 40 H 5.950265 6.228688 7.581898 8.567276 8.372376 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970372 4.894573 4.944687 4.015153 45 H 3.456325 4.470866 5.686732 6.108039 5.410792 46 H 3.350509 3.703025 4.814134 5.530167 5.300874 47 H 4.011209 4.738131 5.668115 6.001976 5.446019 48 H 2.670071 3.182458 3.949120 4.294573 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992489 4.162024 0.000000 34 H 4.436631 4.862877 4.853658 0.000000 35 H 2.791643 7.124064 4.752223 3.541857 0.000000 36 H 7.798265 8.806764 8.537913 5.323974 5.198301 37 H 9.082752 8.425480 9.242984 5.706000 6.799972 38 H 11.007769 9.174140 10.884077 7.083638 8.937511 39 H 9.486308 7.381423 9.486349 5.055312 8.092461 40 H 7.157374 6.448762 7.553627 2.814708 5.629187 41 H 3.371398 5.128022 4.042804 3.179070 4.515193 42 H 3.388392 7.834743 4.611993 6.934998 6.025912 43 H 2.133653 7.924418 3.976099 6.558098 4.528851 44 H 2.785121 5.162860 2.717437 3.615223 2.595566 45 H 4.093636 4.587903 3.808330 2.507214 3.089913 46 H 4.294064 7.284410 6.152579 2.665234 3.062199 47 H 4.448209 8.523807 6.768007 3.942086 2.518462 48 H 3.120810 7.771653 5.644198 3.757198 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482345 0.000000 41 H 8.269456 8.879628 10.194095 7.491495 5.571822 42 H 11.068998 12.228255 13.945838 11.707588 9.593804 43 H 9.642446 11.080583 13.085184 11.601542 9.275524 44 H 5.970037 7.005043 8.972216 8.267519 6.075641 45 H 4.825214 5.458140 7.269066 6.604377 4.537478 46 H 5.807190 6.869173 8.447671 6.360207 4.012900 47 H 5.387702 6.975032 8.873096 7.526432 5.129188 48 H 6.709990 8.108903 9.924236 8.078583 5.685021 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488307 0.000000 45 H 4.550866 7.162901 6.057595 1.779488 0.000000 46 H 3.532100 6.495034 6.137278 4.755936 4.368281 47 H 4.903766 6.924684 6.030561 4.929583 4.843698 48 H 3.521072 5.198989 4.637161 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240925971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000031 0.000017 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2197 1117. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000265 -0.000004150 -0.000002038 2 9 -0.000001206 -0.000001947 -0.000000610 3 9 0.000001936 0.000004344 0.000001586 4 8 0.000000776 0.000001591 0.000000186 5 7 -0.000002700 0.000000888 0.000001602 6 7 -0.000003475 0.000002324 0.000002021 7 7 -0.000004335 0.000004046 0.000003198 8 7 0.000000904 -0.000001216 -0.000000792 9 7 0.000001359 0.000001583 0.000000635 10 6 -0.000003738 0.000002595 0.000002289 11 6 -0.000003001 0.000001542 0.000001411 12 6 -0.000002234 0.000000012 0.000000690 13 6 0.000000391 -0.000000273 -0.000000122 14 6 0.000000353 -0.000001601 -0.000001164 15 6 0.000002933 -0.000001288 -0.000001635 16 6 0.000000820 -0.000002357 -0.000001388 17 6 0.000000075 -0.000004099 -0.000002153 18 6 0.000000447 -0.000002193 -0.000001128 19 6 0.000000980 0.000001074 -0.000000219 20 6 0.000000582 -0.000001433 -0.000000980 21 6 -0.000000217 -0.000002188 -0.000000854 22 6 -0.000000053 -0.000001452 -0.000000554 23 6 0.000000974 0.000000133 -0.000000178 24 6 0.000001915 0.000000850 -0.000000009 25 6 0.000001502 0.000000196 -0.000000425 26 6 0.000000263 0.000000695 0.000000449 27 6 0.000000804 0.000002373 0.000000871 28 6 0.000001468 0.000002759 0.000000868 29 6 0.000000302 0.000001792 0.000000929 30 6 -0.000000314 0.000000277 0.000000117 31 6 -0.000000249 -0.000000282 0.000000030 32 1 -0.000004156 0.000004277 0.000003324 33 1 -0.000003638 0.000001220 0.000001758 34 1 0.000000718 0.000000798 0.000000345 35 1 0.000000358 -0.000002557 -0.000001244 36 1 -0.000000256 -0.000004922 -0.000002361 37 1 -0.000000847 -0.000003505 -0.000001440 38 1 -0.000000583 -0.000002054 -0.000000859 39 1 0.000002363 0.000002248 0.000000334 40 1 0.000002109 0.000000788 -0.000000217 41 1 0.000001567 0.000002955 0.000001052 42 1 0.000000725 0.000002358 0.000000863 43 1 -0.000000706 -0.000000580 -0.000000071 44 1 -0.000002550 -0.000001354 0.000000310 45 1 -0.000002223 -0.000000964 0.000000146 46 1 0.000003474 -0.000000262 -0.000001132 47 1 0.000003572 -0.000002276 -0.000002186 48 1 0.000003079 -0.000000765 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000109 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.41D-11 DEPred=-3.83D-11 R=-3.68D-01 Trust test=-3.68D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.86622891D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584592D-03 Quartic linear search produced a step of -0.65592. Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 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0.00000 0.00000 2.64510 R35 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.886404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964129 7.929899 6.648868 2 9 0 -2.037569 10.789941 2.893227 3 9 0 2.327134 9.578273 -0.075645 4 8 0 1.106915 8.410590 4.411568 5 7 0 1.141268 11.148662 5.065998 6 7 0 2.166210 10.869295 5.895506 7 7 0 2.746643 12.497959 4.439409 8 7 0 -0.478322 7.356344 6.487917 9 7 0 3.707282 4.247072 12.059647 10 6 0 3.101880 11.703078 5.483605 11 6 0 1.508026 12.114902 4.202010 12 6 0 -0.087008 10.386182 5.128832 13 6 0 -0.047951 9.169275 4.169091 14 6 0 -1.327997 8.296897 4.356261 15 6 0 -1.292893 7.067527 3.438561 16 6 0 -1.457415 7.850996 5.789333 17 6 0 -2.195860 7.247628 8.025636 18 6 0 -0.874422 7.014062 7.765967 19 6 0 2.936640 4.718720 11.336197 20 6 0 0.109128 6.433438 8.698338 21 6 0 -0.140617 6.390725 10.075609 22 6 0 0.781067 5.827108 10.943559 23 6 0 1.976461 5.303337 10.438318 24 6 0 2.241975 5.350244 9.066011 25 6 0 1.311262 5.912912 8.205223 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161509 9.374754 1.949901 28 6 0 1.245194 9.874593 0.659132 29 6 0 0.256638 10.669360 0.100959 30 6 0 -0.860704 10.970368 0.873276 31 6 0 -0.943755 10.468661 2.161024 32 1 0 4.072732 11.744228 5.955819 33 1 0 0.845903 12.498908 3.437788 34 1 0 1.017189 8.018943 5.297468 35 1 0 -2.197840 8.911703 4.109471 36 1 0 -2.752772 7.038177 8.926552 37 1 0 -1.053543 6.817879 10.477049 38 1 0 0.587992 5.797000 12.009900 39 1 0 3.171694 4.944695 8.683184 40 1 0 1.506380 5.947856 7.139673 41 1 0 1.959978 8.766583 2.354908 42 1 0 0.366803 11.039888 -0.911000 43 1 0 -1.666937 11.587392 0.494314 44 1 0 -0.928732 11.038041 4.887283 45 1 0 -0.183390 10.043586 6.160901 46 1 0 -0.398679 6.477203 3.647637 47 1 0 -2.175099 6.444815 3.602900 48 1 0 -1.273761 7.373835 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810738 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670115 4.225452 4.794528 0.000000 5 N 5.451623 3.867120 5.505351 2.815403 0.000000 6 N 5.960535 5.166404 6.111242 3.060948 1.347826 7 N 7.639489 5.310055 5.393169 4.404096 2.188708 8 N 2.556190 5.209859 7.475821 2.817026 4.361949 9 N 9.345987 12.642614 13.326358 9.087899 10.155171 10 C 7.238175 5.827333 6.001690 3.996201 2.079849 11 C 6.595569 4.004956 5.040214 3.731853 1.347073 12 C 4.076967 2.994267 5.793736 2.417205 1.447061 13 C 4.023610 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976446 5.885890 2.438192 3.838432 15 C 3.720589 3.835140 5.635431 2.917129 5.022883 16 C 1.736436 4.166703 7.190568 2.964317 4.260396 17 C 1.717912 6.238162 9.566617 5.032127 5.925703 18 C 2.540383 6.273259 8.849634 4.138597 5.333644 19 C 8.191568 11.527629 12.418410 8.057809 9.158761 20 C 3.985552 7.568801 9.580831 4.825050 6.040906 21 C 4.699343 8.633547 10.922372 6.141461 7.026905 22 C 6.073927 9.868245 11.742419 7.031889 7.936901 23 C 6.757824 10.155966 11.355239 6.836142 7.982931 24 C 6.292910 9.274053 10.072406 5.684885 7.129749 25 C 4.976891 7.950936 9.112609 4.546644 6.107103 26 C 5.236915 2.371300 3.619019 2.351410 2.971911 27 C 6.417849 3.623081 2.345834 2.644314 3.585696 28 C 7.574772 4.074994 1.341005 4.030286 4.588521 29 C 7.794427 3.615893 2.347043 4.940279 5.065956 30 C 6.857573 2.344731 3.605647 4.789937 4.649580 31 C 5.537866 1.354906 4.061304 3.675030 3.639861 32 H 8.034104 6.901152 6.642065 4.721644 3.120891 33 H 6.760416 3.395810 4.802954 4.210786 2.135760 34 H 4.205366 4.773924 5.746112 0.972757 3.140719 35 H 2.828370 2.243371 6.199589 3.356156 4.131413 36 H 2.455134 7.140607 10.644111 6.096375 6.852993 37 H 4.420621 8.617420 11.419637 6.632825 7.269962 38 H 6.775506 10.720856 12.782137 8.052005 8.784314 39 H 7.120267 9.737912 9.944869 5.875581 7.462967 40 H 4.914757 7.351031 8.118767 3.696916 5.610866 41 H 6.586726 4.512665 2.588674 2.254839 3.700621 42 H 8.827160 4.507285 2.583996 5.982533 6.027946 43 H 7.275885 2.555011 4.507107 5.755971 5.383195 44 H 4.111760 2.295067 6.112466 3.357627 2.080643 45 H 3.526797 3.830499 6.738973 2.718774 2.043214 46 H 4.207047 4.674912 5.559634 2.566786 5.119152 47 H 3.479362 4.404846 6.604571 3.910222 5.938444 48 H 4.615478 3.536411 4.889426 3.290643 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436814 6.405699 0.000000 9 N 9.177438 11.272443 7.630926 0.000000 10 C 1.319218 1.359549 5.720190 9.960063 0.000000 11 C 2.202878 1.318052 5.640462 11.334987 2.086254 12 C 2.428617 3.600622 3.343674 10.006074 3.468298 13 C 3.282238 4.354648 2.974708 10.029493 4.250828 14 C 4.603910 5.853078 2.480029 10.054714 5.700595 15 C 5.696965 6.841720 3.169466 10.357598 6.707053 16 C 4.717209 6.410200 1.300509 8.887024 5.976553 17 C 6.056532 8.053281 2.307887 7.753945 7.374213 18 C 5.254225 7.365543 1.381110 6.861773 6.557974 19 C 8.247681 10.397996 6.490366 1.157463 9.113802 20 C 5.635981 7.865963 2.466337 5.387514 6.860042 21 C 6.546166 8.797801 3.730683 4.830941 7.734428 22 C 7.268088 9.521958 4.876204 3.507835 8.350107 23 C 7.187004 9.399077 5.083942 2.596179 8.171439 24 C 6.365357 8.529359 4.251003 3.510836 7.343811 25 C 5.534569 7.720395 2.869712 4.834514 6.643759 26 C 3.992309 4.266898 4.441660 11.393027 4.587090 27 C 4.337150 4.297058 5.230355 11.618135 4.655448 28 C 5.409003 4.840134 6.579272 12.950004 5.483264 29 C 6.104360 5.325978 7.232528 14.005818 6.175504 30 C 5.864743 5.297527 6.688166 13.827657 6.123240 31 C 4.876345 4.788332 5.350247 12.582648 5.378707 32 H 2.098565 2.150842 6.344190 9.674587 1.080385 33 H 3.230979 2.148501 6.123955 12.272601 3.147721 34 H 3.130879 4.877382 2.023057 8.196992 4.237149 35 H 5.105587 6.117025 3.321580 10.946897 6.145490 36 H 6.932611 8.954732 3.349821 7.703172 8.239669 37 H 6.911679 9.119090 4.066202 5.637298 8.128172 38 H 8.099676 10.338034 5.836169 3.483493 9.153901 39 H 6.624427 8.674220 4.894678 3.489130 7.477829 40 H 5.118973 7.192601 2.519457 5.651795 6.197641 41 H 4.123076 4.345935 5.001584 10.847166 4.440235 42 H 7.042407 6.034608 8.308231 15.017951 6.986519 43 H 6.661948 5.989373 7.432217 14.714600 6.902755 44 H 3.259394 3.979991 4.039775 10.911126 4.128402 45 H 2.504565 4.191965 2.723085 9.139590 3.742411 46 H 5.560759 6.838820 2.974293 9.622594 6.552439 47 H 6.609011 7.846262 3.468899 10.533235 7.683286 48 H 6.028157 6.827845 4.174225 11.317476 6.888949 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822714 3.914670 2.549686 1.534522 0.000000 16 C 5.430869 2.956594 2.519848 1.506411 2.483349 17 C 7.213130 4.763324 4.814477 3.913882 4.678573 18 C 6.663063 4.352666 4.273818 3.671171 4.347922 19 C 10.375021 8.932746 8.948890 8.928045 9.261668 20 C 7.379222 5.329543 5.293728 4.938770 5.480236 21 C 8.365607 6.359021 6.528084 6.144453 6.770244 22 C 9.247340 7.439742 7.599392 7.344419 7.884474 23 C 9.247074 7.634387 7.638516 7.541370 7.924496 24 C 8.364077 6.803397 6.618805 6.603727 6.863858 25 C 7.384382 5.606200 5.361130 5.240571 5.553001 26 C 3.205703 2.504699 1.524033 2.531524 3.010243 27 C 3.563773 3.561935 2.535709 3.626291 3.682865 28 C 4.200006 4.691983 3.806509 4.772756 4.695395 29 C 4.524841 5.047552 4.346576 5.123206 5.149159 30 C 4.242795 4.364588 3.842772 4.415540 4.690377 31 C 3.589841 3.090096 2.554055 3.111794 3.649892 32 H 3.129051 4.453273 5.177143 6.603828 7.549705 33 H 1.081621 2.862440 3.524236 4.819370 5.837324 34 H 4.268234 2.617539 1.931585 2.542248 3.114033 35 H 4.899234 2.769259 2.166084 1.093398 2.161026 36 H 8.139339 5.721723 5.872910 4.949942 5.678922 37 H 8.602104 6.501569 6.806659 6.302925 7.046979 38 H 10.085905 8.298513 8.558910 8.276393 8.866781 39 H 8.617458 7.270650 6.970669 7.085672 7.207290 40 H 6.830982 5.126510 4.649499 4.615091 4.773659 41 H 3.850621 3.808924 2.735909 3.877731 3.826521 42 H 5.347983 6.092031 5.429414 6.175790 6.119879 43 H 4.909752 5.041610 4.687472 5.084965 5.407188 44 H 2.750821 1.091679 2.187204 2.820508 4.242215 45 H 3.314889 1.091709 2.179466 2.760032 4.183188 46 H 5.977165 4.191800 2.764448 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171484 1.092275 48 H 5.787801 4.240591 2.809021 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861528 6.237672 5.764880 10.338647 6.787226 27 C 4.890997 7.260245 6.598827 10.626961 7.436414 28 C 6.141499 8.544425 7.948743 11.976800 8.818222 29 C 6.575618 8.973489 8.566963 12.993194 9.585391 30 C 5.852706 8.172986 7.947436 12.766191 9.097027 31 C 4.503403 6.807092 6.584409 11.502307 7.754228 32 H 6.765169 7.987416 7.079932 8.921712 7.171894 33 H 5.695449 7.607669 7.195568 11.282171 8.062640 34 H 2.528598 4.285034 3.268251 7.144370 3.860612 35 H 2.120205 4.255057 4.326944 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354897 9.899627 7.007733 42 H 7.641418 10.040516 9.645604 14.019810 10.659511 43 H 6.483964 8.708280 8.626724 13.635175 9.850059 44 H 3.354170 5.081546 4.947947 9.821578 6.066602 45 H 2.562939 3.917226 3.497396 8.054345 4.422366 46 H 2.755919 4.794819 4.180334 8.563327 5.076353 47 H 2.696832 4.495056 4.398515 9.429378 5.584023 48 H 3.437352 5.711753 5.402553 10.237559 6.526032 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095298 9.064660 7.974341 6.757394 27 C 8.753690 9.675557 9.449540 8.246400 7.150932 28 C 10.135475 11.061961 10.819594 9.598902 8.523073 29 C 10.860854 11.886311 11.773401 10.611631 9.455956 30 C 10.304105 11.426247 11.474091 10.408329 9.168028 31 C 8.939532 10.082258 10.184390 9.166564 7.897612 32 H 7.961468 8.409811 8.122329 7.342207 6.832992 33 H 9.074347 10.042595 10.102565 9.204853 8.143730 34 H 5.179019 6.061207 5.892627 4.777444 3.602344 35 H 6.795756 8.068046 8.396392 7.547400 6.171040 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153975 8.794081 7.535901 6.541441 42 H 11.940593 12.956668 12.818191 11.637400 10.501591 43 H 11.006189 12.180325 12.314500 11.298478 10.026340 44 H 7.009806 8.170416 8.493583 7.737324 6.503325 45 H 5.354452 6.448463 6.740268 6.029057 4.845173 46 H 6.433730 7.419224 7.289211 6.132036 4.900398 47 H 6.785130 7.937616 8.078450 7.110148 5.798190 48 H 7.830436 8.931645 8.923160 7.811627 6.529234 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489718 6.288513 7.070877 7.125299 33 H 3.023685 3.474731 3.842837 3.850832 3.438847 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739620 4.020371 4.968549 5.018165 4.061894 36 H 7.288563 8.333958 9.611412 10.006654 9.159547 37 H 8.325744 9.173675 10.536564 11.145120 10.464836 38 H 10.067708 10.692653 12.078850 12.871385 12.364742 39 H 8.215999 8.306827 9.612529 10.720258 10.656624 40 H 5.950246 6.228667 7.581879 8.567260 8.372361 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970371 4.894572 4.944687 4.015154 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350497 3.703012 4.814119 5.530149 5.300856 47 H 4.011209 4.738133 5.668118 6.001976 5.446017 48 H 2.670071 3.182468 3.949125 4.294569 3.925147 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862871 4.853641 0.000000 35 H 2.791646 7.124063 4.752218 3.541860 0.000000 36 H 7.798277 8.806798 8.537950 5.323980 5.198300 37 H 9.082759 8.425505 9.243007 5.706009 6.799968 38 H 11.007770 9.174140 10.884080 7.083642 8.937506 39 H 9.486289 7.381331 9.486286 5.055292 8.092460 40 H 7.157358 6.448690 7.553573 2.814681 5.629188 41 H 3.371398 5.128027 4.042777 3.179068 4.515197 42 H 3.388392 7.834744 4.611967 6.934997 6.025918 43 H 2.133653 7.924420 3.976087 6.558098 4.528855 44 H 2.785123 5.162858 2.717444 3.615219 2.595562 45 H 4.093636 4.587899 3.808332 2.507207 3.089909 46 H 4.294049 7.284420 6.152557 2.665255 3.062199 47 H 4.448207 8.523814 6.767995 3.942099 2.518465 48 H 3.120798 7.771668 5.644179 3.757221 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879635 10.194098 7.491473 5.571799 42 H 11.069005 12.228262 13.945840 11.707569 9.593787 43 H 9.642460 11.080591 13.085185 11.601525 9.275511 44 H 5.970069 7.005056 8.972214 8.267480 6.075607 45 H 4.825250 5.458157 7.269065 6.604332 4.537436 46 H 5.807184 6.869189 8.447699 6.360258 4.012950 47 H 5.387676 6.975025 8.873104 7.526476 5.129232 48 H 6.709977 8.108908 9.924252 8.078626 5.685060 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941255 4.488309 0.000000 45 H 4.550862 7.162899 6.057595 1.779488 0.000000 46 H 3.532092 6.495016 6.137260 4.755935 4.368288 47 H 4.903770 6.924685 6.030558 4.929583 4.843700 48 H 3.521088 5.198985 4.637145 4.447559 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243641788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000018 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000028 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2379 2207. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2919 2802. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 -0.000004205 -0.000002091 2 9 -0.000001180 -0.000001889 -0.000000549 3 9 0.000001991 0.000004348 0.000001531 4 8 0.000000798 0.000001410 0.000000355 5 7 -0.000002883 0.000001085 0.000001344 6 7 -0.000003058 0.000002062 0.000001972 7 7 -0.000004110 0.000003222 0.000002790 8 7 0.000000776 -0.000001490 -0.000000820 9 7 0.000001278 0.000001611 0.000000489 10 6 -0.000003772 0.000003275 0.000002752 11 6 -0.000003572 0.000001866 0.000001948 12 6 -0.000002065 -0.000000376 0.000000424 13 6 -0.000000036 -0.000000092 -0.000000020 14 6 0.000000842 -0.000001516 -0.000001061 15 6 0.000002914 -0.000001216 -0.000001515 16 6 0.000000703 -0.000002205 -0.000001304 17 6 0.000000131 -0.000003934 -0.000001958 18 6 0.000000457 -0.000002284 -0.000001192 19 6 0.000001279 0.000000863 0.000000208 20 6 0.000000608 -0.000001440 -0.000000919 21 6 -0.000000172 -0.000002146 -0.000001127 22 6 -0.000000095 -0.000001383 -0.000000617 23 6 0.000000862 0.000000204 -0.000000235 24 6 0.000001743 0.000000926 -0.000000205 25 6 0.000001362 0.000000200 -0.000000384 26 6 0.000000187 0.000000642 0.000000252 27 6 0.000000992 0.000002280 0.000000805 28 6 0.000001162 0.000002837 0.000000979 29 6 0.000000547 0.000001806 0.000000766 30 6 -0.000000280 0.000000233 0.000000180 31 6 -0.000000383 -0.000000317 -0.000000052 32 1 -0.000004109 0.000004255 0.000003344 33 1 -0.000003545 0.000001319 0.000001768 34 1 0.000000633 0.000000800 0.000000264 35 1 0.000000331 -0.000002551 -0.000001339 36 1 -0.000000249 -0.000004888 -0.000002329 37 1 -0.000000847 -0.000003438 -0.000001427 38 1 -0.000000536 -0.000002042 -0.000000804 39 1 0.000002397 0.000002169 0.000000359 40 1 0.000002089 0.000000762 -0.000000230 41 1 0.000001525 0.000003038 0.000001023 42 1 0.000000702 0.000002338 0.000000914 43 1 -0.000000748 -0.000000598 -0.000000062 44 1 -0.000002632 -0.000001303 0.000000181 45 1 -0.000002209 -0.000000878 0.000000234 46 1 0.000003509 -0.000000251 -0.000001125 47 1 0.000003543 -0.000002312 -0.000002211 48 1 0.000003140 -0.000000799 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004888 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000066 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -9.55D-12 DEPred=-2.89D-11 R= 3.31D-01 Trust test= 3.31D-01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.04852365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 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-0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.851209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964108 7.929957 6.648885 2 9 0 -2.037574 10.789927 2.893218 3 9 0 2.327142 9.578282 -0.075644 4 8 0 1.106925 8.410605 4.411574 5 7 0 1.141249 11.148680 5.065998 6 7 0 2.166192 10.869322 5.895508 7 7 0 2.746613 12.497988 4.439409 8 7 0 -0.478319 7.356330 6.487913 9 7 0 3.707265 4.247016 12.059635 10 6 0 3.101855 11.703113 5.483608 11 6 0 1.508000 12.114922 4.202010 12 6 0 -0.087020 10.386187 5.128827 13 6 0 -0.047947 9.169279 4.169090 14 6 0 -1.327985 8.296889 4.356259 15 6 0 -1.292858 7.067510 3.438572 16 6 0 -1.457407 7.851000 5.789335 17 6 0 -2.195844 7.247681 8.025653 18 6 0 -0.874414 7.014074 7.765972 19 6 0 2.936626 4.718675 11.336188 20 6 0 0.109129 6.433435 8.698339 21 6 0 -0.140600 6.390748 10.075613 22 6 0 0.781078 5.827117 10.943559 23 6 0 1.976452 5.303306 10.438311 24 6 0 2.241951 5.350186 9.066000 25 6 0 1.311243 5.912868 8.205216 26 6 0 0.046135 9.669475 2.732556 27 6 0 1.161516 9.374760 1.949901 28 6 0 1.245199 9.874595 0.659131 29 6 0 0.256638 10.669354 0.100954 30 6 0 -0.860708 10.970355 0.873269 31 6 0 -0.943757 10.468652 2.161018 32 1 0 4.072706 11.744273 5.955824 33 1 0 0.845875 12.498923 3.437786 34 1 0 1.017194 8.018949 5.297469 35 1 0 -2.197833 8.911682 4.109455 36 1 0 -2.752752 7.038257 8.926578 37 1 0 -1.053510 6.817934 10.477058 38 1 0 0.588016 5.797029 12.009903 39 1 0 3.171653 4.944606 8.683169 40 1 0 1.506349 5.947793 7.139663 41 1 0 1.959988 8.766596 2.354911 42 1 0 0.366802 11.039880 -0.911006 43 1 0 -1.666944 11.587373 0.494303 44 1 0 -0.928749 11.038037 4.887274 45 1 0 -0.183403 10.043594 6.160898 46 1 0 -0.398644 6.477193 3.647667 47 1 0 -2.175063 6.444794 3.602904 48 1 0 -1.273712 7.373807 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810709 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670106 4.225452 4.794531 0.000000 5 N 5.451574 3.867116 5.505358 2.815404 0.000000 6 N 5.960488 5.166400 6.111247 3.060946 1.347826 7 N 7.639439 5.310050 5.393176 4.404095 2.188708 8 N 2.556190 5.209865 7.475825 2.817034 4.361968 9 N 9.345987 12.642628 13.326369 9.087908 10.155213 10 C 7.238127 5.827329 6.001698 3.996200 2.079849 11 C 6.595519 4.004952 5.040224 3.731855 1.347073 12 C 4.076920 2.994263 5.793739 2.417205 1.447061 13 C 4.023592 2.865827 4.881199 1.402895 2.477228 14 C 2.840364 2.976448 5.885888 2.438192 3.838432 15 C 3.720618 3.835153 5.635432 2.917122 5.022882 16 C 1.736435 4.166698 7.190569 2.964317 4.260389 17 C 1.717912 6.238144 9.566614 5.032121 5.925668 18 C 2.540382 6.273255 8.849636 4.138597 5.333641 19 C 8.191569 11.527640 12.418420 8.057818 9.158801 20 C 3.985552 7.568803 9.580836 4.825055 6.040920 21 C 4.699343 8.633543 10.922368 6.141455 7.026898 22 C 6.073927 9.868246 11.742418 7.031886 7.936907 23 C 6.757824 10.155976 11.355248 6.836150 7.982964 24 C 6.292909 9.274069 10.072423 5.684904 7.129804 25 C 4.976890 7.950949 9.112625 4.546664 6.107153 26 C 5.236899 2.371300 3.619019 2.351411 2.971913 27 C 6.417840 3.623081 2.345834 2.644316 3.585702 28 C 7.574763 4.074994 1.341006 4.030288 4.588526 29 C 7.794414 3.615893 2.347043 4.940281 5.065959 30 C 6.857555 2.344731 3.605647 4.789938 4.649581 31 C 5.537846 1.354906 4.061304 3.675031 3.639861 32 H 8.034058 6.901148 6.642071 4.721642 3.120891 33 H 6.760368 3.395806 4.802967 4.210790 2.135761 34 H 4.205354 4.773923 5.746114 0.972757 3.140731 35 H 2.828367 2.243372 6.199581 3.356155 4.131416 36 H 2.455134 7.140583 10.644108 6.096368 6.852948 37 H 4.420621 8.617409 11.419625 6.632810 7.269931 38 H 6.775506 10.720853 12.782131 8.051997 8.784308 39 H 7.120266 9.737934 9.944895 5.875609 7.463043 40 H 4.914755 7.351050 8.118793 3.696952 5.610937 41 H 6.586721 4.512665 2.588674 2.254841 3.700628 42 H 8.827147 4.507285 2.583996 5.982535 6.027950 43 H 7.275864 2.555011 4.507107 5.755972 5.383195 44 H 4.111706 2.295062 6.112468 3.357627 2.080643 45 H 3.526743 3.830495 6.738977 2.718774 2.043214 46 H 4.207069 4.674928 5.559650 2.566783 5.119152 47 H 3.479411 4.404854 6.604567 3.910219 5.938444 48 H 4.615507 3.536433 4.889415 3.290627 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436834 6.405716 0.000000 9 N 9.177489 11.272498 7.630925 0.000000 10 C 1.319218 1.359549 5.720210 9.960122 0.000000 11 C 2.202878 1.318052 5.640480 11.335033 2.086254 12 C 2.428617 3.600622 3.343690 10.006103 3.468298 13 C 3.282237 4.354647 2.974717 10.029505 4.250827 14 C 4.603908 5.853076 2.480027 10.054710 5.700594 15 C 5.696959 6.841718 3.169444 10.357564 6.707049 16 C 4.717203 6.410193 1.300509 8.887024 5.976547 17 C 6.056497 8.053245 2.307887 7.753946 7.374177 18 C 5.254223 7.365539 1.381110 6.861773 6.557971 19 C 8.247729 10.398047 6.490365 1.157463 9.113856 20 C 5.635997 7.865978 2.466336 5.387514 6.860060 21 C 6.546159 8.797794 3.730682 4.830941 7.734420 22 C 7.268094 9.521965 4.876203 3.507835 8.350114 23 C 7.187044 9.399118 5.083941 2.596179 8.171484 24 C 6.365424 8.529426 4.251001 3.510837 7.343886 25 C 5.534630 7.720453 2.869711 4.834514 6.643823 26 C 3.992310 4.266898 4.441666 11.393039 4.587090 27 C 4.337154 4.297062 5.230360 11.618145 4.655452 28 C 5.409007 4.840139 6.579277 12.950016 5.483269 29 C 6.104362 5.325981 7.232533 14.005830 6.175507 30 C 5.864743 5.297527 6.688171 13.827669 6.123240 31 C 4.876344 4.788330 5.350252 12.582661 5.378706 32 H 2.098565 2.150842 6.344209 9.674653 1.080385 33 H 3.230980 2.148501 6.123972 12.272644 3.147721 34 H 3.130891 4.877392 2.023061 8.197002 4.237161 35 H 5.105590 6.117027 3.321583 10.946901 6.145493 36 H 6.932564 8.954684 3.349821 7.703174 8.239620 37 H 6.911644 9.119054 4.066201 5.637299 8.128135 38 H 8.099668 10.338026 5.836169 3.483494 9.153892 39 H 6.624521 8.674315 4.894676 3.489131 7.477933 40 H 5.119059 7.192682 2.519456 5.651796 6.197731 41 H 4.123082 4.345940 5.001590 10.847176 4.440241 42 H 7.042409 6.034611 8.308235 15.017963 6.986522 43 H 6.661947 5.989372 7.432221 14.714613 6.902753 44 H 3.259395 3.979991 4.039790 10.911157 4.128403 45 H 2.504566 4.191965 2.723105 9.139622 3.742412 46 H 5.560752 6.838821 2.974261 9.622545 6.552436 47 H 6.609008 7.846261 3.468879 10.533200 7.683283 48 H 6.028147 6.827840 4.174205 11.317437 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822716 3.914669 2.549685 1.534521 0.000000 16 C 5.430862 2.956586 2.519846 1.506411 2.483349 17 C 7.213095 4.763293 4.814465 3.913882 4.678585 18 C 6.663060 4.352662 4.273817 3.671169 4.347913 19 C 10.375063 8.932774 8.948902 8.928042 9.261636 20 C 7.379235 5.329553 5.293733 4.938767 5.480217 21 C 8.365600 6.359016 6.528080 6.144450 6.770230 22 C 9.247345 7.439746 7.599392 7.344416 7.884455 23 C 9.247109 7.634410 7.638526 7.541366 7.924466 24 C 8.364134 6.803436 6.618824 6.603723 6.863820 25 C 7.384432 5.606236 5.361149 5.240567 5.552966 26 C 3.205706 2.504700 1.524034 2.531523 3.010247 27 C 3.563781 3.561938 2.535710 3.626290 3.682865 28 C 4.200015 4.691985 3.806510 4.772755 4.695398 29 C 4.524846 5.047553 4.346577 5.123206 5.149166 30 C 4.242797 4.364588 3.842772 4.415540 4.690388 31 C 3.589842 3.090096 2.554055 3.111795 3.649902 32 H 3.129051 4.453273 5.177142 6.603827 7.549699 33 H 1.081621 2.862441 3.524239 4.819373 5.837331 34 H 4.268246 2.617546 1.931586 2.542241 3.114013 35 H 4.899236 2.769263 2.166084 1.093398 2.161026 36 H 8.139292 5.721684 5.872896 4.949942 5.678939 37 H 8.602072 6.501546 6.806646 6.302922 7.046976 38 H 10.085898 8.298509 8.558906 8.276390 8.866766 39 H 8.617538 7.270702 6.970695 7.085668 7.207245 40 H 6.831053 5.126561 4.649528 4.615088 4.773615 41 H 3.850631 3.808928 2.735910 3.877730 3.826516 42 H 5.347989 6.092032 5.429415 6.175790 6.119888 43 H 4.909752 5.041609 4.687471 5.084966 5.407201 44 H 2.750820 1.091680 2.187204 2.820508 4.242217 45 H 3.314888 1.091710 2.179467 2.760031 4.183184 46 H 5.977171 4.191799 2.764452 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171483 1.092275 48 H 5.787802 4.240590 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861526 6.237662 5.764880 10.338658 6.787230 27 C 4.890996 7.260240 6.598828 10.626971 7.436419 28 C 6.141499 8.544420 7.948744 11.976811 8.818226 29 C 6.575617 8.973481 8.566962 12.993206 9.585395 30 C 5.852703 8.172974 7.947434 12.766203 9.097030 31 C 4.503400 6.807078 6.584407 11.502319 7.754232 32 H 6.765163 7.987380 7.079930 8.921773 7.171913 33 H 5.695443 7.607636 7.195565 11.282209 8.062652 34 H 2.528593 4.285026 3.268250 7.144379 3.860616 35 H 2.120206 4.255057 4.326947 9.806612 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738429 2.724066 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877628 4.636228 2.672975 3.405275 40 H 3.772191 4.022551 2.682769 4.600788 2.148847 41 H 4.930737 7.192730 6.354900 9.899637 7.007739 42 H 7.641417 10.040508 9.645604 14.019821 10.659514 43 H 6.483960 8.708266 8.626722 13.635187 9.850062 44 H 3.354161 5.081511 4.947942 9.821607 6.066611 45 H 2.562930 3.917188 3.497391 8.054376 4.422378 46 H 2.755914 4.794824 4.180315 8.563280 5.076321 47 H 2.696837 4.495083 4.398512 9.429345 5.584006 48 H 3.437352 5.711765 5.402544 10.237523 6.526012 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043967 9.095298 9.064669 7.974358 6.757411 27 C 8.753686 9.675557 9.449549 8.246418 7.150949 28 C 10.135471 11.061960 10.819602 9.598920 8.523089 29 C 10.860851 11.886311 11.773410 10.611648 9.455972 30 C 10.304101 11.426247 11.474100 10.408345 9.168042 31 C 8.939528 10.082258 10.184400 9.166581 7.897627 32 H 7.961460 8.409819 8.122379 7.342289 6.833061 33 H 9.074342 10.042601 10.102597 9.204904 8.143775 34 H 5.179013 6.061205 5.892635 4.777463 3.602364 35 H 6.795760 8.068050 8.396395 7.547402 6.171041 36 H 2.926240 4.245354 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346638 9.153974 8.794089 7.535919 6.541460 42 H 11.940589 12.956668 12.818200 11.637416 10.501605 43 H 11.006186 12.180325 12.314509 11.298493 10.026354 44 H 7.009803 8.170422 8.493607 7.737360 6.503357 45 H 5.354447 6.448469 6.740294 6.029099 4.845213 46 H 6.433704 7.419191 7.289166 6.131984 4.900349 47 H 6.785125 7.937602 8.078420 7.110106 5.798151 48 H 7.830421 8.931624 8.923127 7.811586 6.529198 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559453 5.489721 6.288517 7.070878 7.125299 33 H 3.023691 3.474742 3.842849 3.850841 3.438851 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739616 4.020366 4.968542 5.018159 4.061889 36 H 7.288551 8.333952 9.611405 10.006644 9.159531 37 H 8.325732 9.173663 10.536552 11.145109 10.464824 38 H 10.067703 10.692647 12.078844 12.871380 12.364738 39 H 8.216024 8.306853 9.612555 10.720283 10.656647 40 H 5.950272 6.228695 7.581904 8.567283 8.372382 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970373 4.894573 4.944687 4.015153 45 H 3.456325 4.470866 5.686731 6.108038 5.410791 46 H 3.350511 3.703026 4.814137 5.530170 5.300877 47 H 4.011209 4.738130 5.668115 6.001977 5.446021 48 H 2.670071 3.182457 3.949120 4.294575 3.925162 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992478 4.162024 0.000000 34 H 4.436631 4.862883 4.853653 0.000000 35 H 2.791643 7.124065 4.752221 3.541856 0.000000 36 H 7.798260 8.806749 8.537905 5.323971 5.198300 37 H 9.082748 8.425465 9.242978 5.705996 6.799972 38 H 11.007766 9.174130 10.884074 7.083635 8.937511 39 H 9.486313 7.381448 9.486358 5.055318 8.092461 40 H 7.157379 6.448786 7.553636 2.814718 5.629188 41 H 3.371398 5.128031 4.042788 3.179070 4.515192 42 H 3.388392 7.834746 4.611975 6.934998 6.025912 43 H 2.133653 7.924418 3.976088 6.558098 4.528851 44 H 2.785121 5.162859 2.717442 3.615225 2.595566 45 H 4.093636 4.587900 3.808332 2.507215 3.089915 46 H 4.294067 7.284414 6.152570 2.665230 3.062199 47 H 4.448211 8.523810 6.768000 3.942083 2.518462 48 H 3.120813 7.771656 5.644187 3.757195 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879624 10.194092 7.491501 5.571830 42 H 11.068995 12.228251 13.945835 11.707594 9.593810 43 H 9.642442 11.080579 13.085181 11.601547 9.275530 44 H 5.970025 7.005036 8.972212 8.267528 6.075652 45 H 4.825203 5.458132 7.269062 6.604387 4.537491 46 H 5.807195 6.869172 8.447669 6.360198 4.012891 47 H 5.387711 6.975035 8.873097 7.526423 5.129178 48 H 6.709995 8.108903 9.924234 8.078577 5.685015 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941255 4.488306 0.000000 45 H 4.550867 7.162900 6.057594 1.779488 0.000000 46 H 3.532100 6.495038 6.137281 4.755937 4.368280 47 H 4.903764 6.924686 6.030564 4.929584 4.843698 48 H 3.521069 5.198992 4.637165 4.447564 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242910718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000033 0.000016 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 372. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000217 -0.000004260 -0.000002096 2 9 -0.000001259 -0.000001904 -0.000000595 3 9 0.000001888 0.000004357 0.000001611 4 8 0.000000721 0.000001524 0.000000246 5 7 -0.000002764 0.000000890 0.000001536 6 7 -0.000003376 0.000002235 0.000001989 7 7 -0.000004355 0.000003822 0.000003117 8 7 0.000000844 -0.000001170 -0.000000862 9 7 0.000001361 0.000001548 0.000000570 10 6 -0.000003648 0.000002807 0.000002398 11 6 -0.000003152 0.000001686 0.000001561 12 6 -0.000002175 -0.000000014 0.000000621 13 6 0.000000253 -0.000000284 -0.000000051 14 6 0.000000539 -0.000001519 -0.000001108 15 6 0.000002885 -0.000001310 -0.000001596 16 6 0.000000798 -0.000002335 -0.000001399 17 6 0.000000079 -0.000004028 -0.000002060 18 6 0.000000433 -0.000002233 -0.000001121 19 6 0.000000890 0.000001145 -0.000000187 20 6 0.000000600 -0.000001430 -0.000000969 21 6 -0.000000169 -0.000002207 -0.000000877 22 6 0.000000000 -0.000001463 -0.000000595 23 6 0.000001001 0.000000125 -0.000000186 24 6 0.000001838 0.000000893 0.000000029 25 6 0.000001515 0.000000182 -0.000000382 26 6 0.000000304 0.000000637 0.000000383 27 6 0.000000845 0.000002350 0.000000866 28 6 0.000001445 0.000002775 0.000000847 29 6 0.000000388 0.000001775 0.000000877 30 6 -0.000000303 0.000000286 0.000000113 31 6 -0.000000273 -0.000000318 -0.000000021 32 1 -0.000004135 0.000004260 0.000003330 33 1 -0.000003584 0.000001237 0.000001782 34 1 0.000000737 0.000000813 0.000000299 35 1 0.000000360 -0.000002561 -0.000001247 36 1 -0.000000253 -0.000004932 -0.000002348 37 1 -0.000000863 -0.000003495 -0.000001436 38 1 -0.000000571 -0.000002069 -0.000000872 39 1 0.000002362 0.000002235 0.000000348 40 1 0.000002108 0.000000783 -0.000000230 41 1 0.000001544 0.000002990 0.000001054 42 1 0.000000721 0.000002350 0.000000885 43 1 -0.000000733 -0.000000580 -0.000000063 44 1 -0.000002565 -0.000001354 0.000000300 45 1 -0.000002219 -0.000000928 0.000000152 46 1 0.000003480 -0.000000248 -0.000001141 47 1 0.000003577 -0.000002281 -0.000002191 48 1 0.000003096 -0.000000781 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004932 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000083 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 9.09D-13 DEPred=-2.85D-11 R=-3.19D-02 Trust test=-3.19D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.07621495D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584594D-03 Quartic linear search produced a step of -0.54178. Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 -0.00000 0.00000 1.92846 A29 1.88724 0.00000 -0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 -0.00000 0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 0.00000 -0.00000 1.98739 A40 2.13176 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 -0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 -0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 -0.00000 0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 -0.00000 0.00000 -0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 -0.00000 0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 -0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 -0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 -0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 -0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 -0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 0.00000 0.00000 -0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D2 3.12138 -0.00000 -0.00000 -0.00000 -0.00000 3.12138 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 -0.00000 0.00000 0.00000 -3.10957 D5 1.16887 0.00000 -0.00001 0.00000 -0.00001 1.16886 D6 -0.95555 -0.00000 -0.00001 0.00000 -0.00001 -0.95556 D7 -3.05164 -0.00000 -0.00001 0.00000 -0.00001 -3.05165 D8 0.00807 -0.00000 -0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01012 -0.00000 -0.00000 -0.00000 -0.00000 -0.01013 D11 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D12 -3.07273 -0.00000 -0.00000 -0.00000 -0.00000 -3.07273 D13 0.07424 0.00000 -0.00000 -0.00000 -0.00000 0.07424 D14 -1.58702 0.00000 -0.00000 -0.00000 -0.00001 -1.58702 D15 2.55856 -0.00000 -0.00000 -0.00000 -0.00001 2.55856 D16 0.50387 -0.00000 -0.00000 -0.00000 -0.00001 0.50387 D17 1.46811 -0.00000 -0.00000 -0.00000 -0.00000 1.46811 D18 -0.66950 -0.00000 -0.00000 -0.00000 -0.00000 -0.66950 D19 -2.72419 -0.00000 -0.00000 -0.00000 -0.00000 -2.72419 D20 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00372 D21 3.13123 -0.00000 -0.00000 -0.00000 -0.00000 3.13123 D22 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13691 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D24 0.00720 0.00000 0.00000 0.00000 0.00000 0.00720 D25 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00576 D27 -3.12774 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-0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.978910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929924 6.648876 2 9 0 -2.037571 10.789935 2.893223 3 9 0 2.327139 9.578277 -0.075643 4 8 0 1.106919 8.410597 4.411571 5 7 0 1.141259 11.148670 5.065996 6 7 0 2.166201 10.869310 5.895507 7 7 0 2.746630 12.497972 4.439407 8 7 0 -0.478320 7.356338 6.487915 9 7 0 3.707275 4.247049 12.059642 10 6 0 3.101869 11.703095 5.483606 11 6 0 1.508015 12.114909 4.202006 12 6 0 -0.087013 10.386185 5.128830 13 6 0 -0.047950 9.169277 4.169091 14 6 0 -1.327992 8.296894 4.356260 15 6 0 -1.292879 7.067520 3.438566 16 6 0 -1.457412 7.850998 5.789334 17 6 0 -2.195853 7.247650 8.025644 18 6 0 -0.874418 7.014067 7.765969 19 6 0 2.936634 4.718700 11.336193 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140609 6.390735 10.075611 22 6 0 0.781072 5.827112 10.943559 23 6 0 1.976458 5.303323 10.438315 24 6 0 2.241964 5.350217 9.066006 25 6 0 1.311253 5.912891 8.205219 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161512 9.374757 1.949902 28 6 0 1.245197 9.874594 0.659132 29 6 0 0.256639 10.669358 0.100958 30 6 0 -0.860705 10.970363 0.873273 31 6 0 -0.943755 10.468657 2.161022 32 1 0 4.072719 11.744251 5.955821 33 1 0 0.845892 12.498910 3.437782 34 1 0 1.017191 8.018945 5.297469 35 1 0 -2.197838 8.911694 4.109465 36 1 0 -2.752763 7.038211 8.926563 37 1 0 -1.053528 6.817904 10.477053 38 1 0 0.588003 5.797014 12.009901 39 1 0 3.171676 4.944654 8.683177 40 1 0 1.506365 5.947826 7.139668 41 1 0 1.959983 8.766589 2.354911 42 1 0 0.366804 11.039885 -0.911002 43 1 0 -1.666939 11.587384 0.494309 44 1 0 -0.928740 11.038040 4.887280 45 1 0 -0.183394 10.043590 6.160900 46 1 0 -0.398665 6.477199 3.647649 47 1 0 -2.175084 6.444806 3.602902 48 1 0 -1.273742 7.373823 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810725 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670111 4.225452 4.794529 0.000000 5 N 5.451602 3.867118 5.505352 2.815403 0.000000 6 N 5.960515 5.166402 6.111244 3.060949 1.347826 7 N 7.639467 5.310052 5.393168 4.404095 2.188708 8 N 2.556190 5.209862 7.475822 2.817029 4.361958 9 N 9.345987 12.642621 13.326362 9.087903 10.155191 10 C 7.238155 5.827331 6.001691 3.996201 2.079849 11 C 6.595548 4.004954 5.040213 3.731852 1.347073 12 C 4.076946 2.994266 5.793737 2.417205 1.447061 13 C 4.023602 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885890 2.438193 3.838432 15 C 3.720602 3.835145 5.635432 2.917127 5.022882 16 C 1.736436 4.166701 7.190569 2.964317 4.260394 17 C 1.717912 6.238155 9.566615 5.032124 5.925689 18 C 2.540383 6.273258 8.849635 4.138597 5.333644 19 C 8.191569 11.527634 12.418413 8.057813 9.158780 20 C 3.985552 7.568802 9.580833 4.825053 6.040914 21 C 4.699343 8.633546 10.922370 6.141458 7.026903 22 C 6.073927 9.868245 11.742418 7.031887 7.936905 23 C 6.757824 10.155971 11.355242 6.836146 7.982947 24 C 6.292910 9.274061 10.072413 5.684894 7.129775 25 C 4.976890 7.950942 9.112616 4.546653 6.107127 26 C 5.236908 2.371300 3.619019 2.351410 2.971911 27 C 6.417845 3.623081 2.345834 2.644315 3.585697 28 C 7.574768 4.074994 1.341005 4.030286 4.588521 29 C 7.794422 3.615893 2.347043 4.940280 5.065955 30 C 6.857565 2.344731 3.605647 4.789937 4.649579 31 C 5.537857 1.354906 4.061304 3.675030 3.639860 32 H 8.034084 6.901150 6.642067 4.721644 3.120891 33 H 6.760395 3.395806 4.802952 4.210784 2.135760 34 H 4.205361 4.773924 5.746113 0.972757 3.140724 35 H 2.828368 2.243372 6.199586 3.356156 4.131414 36 H 2.455134 7.140597 10.644109 6.096372 6.852975 37 H 4.420621 8.617415 11.419631 6.632818 7.269949 38 H 6.775506 10.720855 12.782133 8.052001 8.784312 39 H 7.120267 9.737922 9.944880 5.875594 7.463003 40 H 4.914756 7.351040 8.118778 3.696933 5.610900 41 H 6.586723 4.512665 2.588674 2.254839 3.700622 42 H 8.827154 4.507285 2.583996 5.982534 6.027945 43 H 7.275876 2.555011 4.507107 5.755971 5.383193 44 H 4.111735 2.295066 6.112468 3.357627 2.080643 45 H 3.526774 3.830498 6.738974 2.718773 2.043214 46 H 4.207057 4.674918 5.559640 2.566786 5.119152 47 H 3.479383 4.404849 6.604571 3.910221 5.938444 48 H 4.615490 3.536419 4.889423 3.290638 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405707 0.000000 9 N 9.177462 11.272469 7.630926 0.000000 10 C 1.319218 1.359549 5.720200 9.960091 0.000000 11 C 2.202878 1.318052 5.640470 11.335008 2.086254 12 C 2.428616 3.600622 3.343681 10.006087 3.468297 13 C 3.282238 4.354647 2.974712 10.029499 4.250828 14 C 4.603910 5.853077 2.480028 10.054713 5.700595 15 C 5.696964 6.841719 3.169457 10.357585 6.707052 16 C 4.717208 6.410198 1.300509 8.887024 5.976551 17 C 6.056518 8.053267 2.307886 7.753946 7.374198 18 C 5.254226 7.365543 1.381110 6.861773 6.557974 19 C 8.247704 10.398020 6.490366 1.157463 9.113827 20 C 5.635990 7.865972 2.466337 5.387514 6.860052 21 C 6.546164 8.797799 3.730683 4.830941 7.734426 22 C 7.268092 9.521963 4.876204 3.507835 8.350112 23 C 7.187024 9.399097 5.083941 2.596179 8.171461 24 C 6.365390 8.529391 4.251002 3.510837 7.343847 25 C 5.534599 7.720423 2.869712 4.834514 6.643790 26 C 3.992310 4.266896 4.441663 11.393032 4.587089 27 C 4.337152 4.297057 5.230357 11.618139 4.655449 28 C 5.409005 4.840133 6.579274 12.950009 5.483264 29 C 6.104360 5.325976 7.232530 14.005823 6.175503 30 C 5.864743 5.297524 6.688169 13.827662 6.123239 31 C 4.876344 4.788329 5.350249 12.582654 5.378705 32 H 2.098565 2.150842 6.344200 9.674618 1.080385 33 H 3.230979 2.148501 6.123961 12.272620 3.147721 34 H 3.130887 4.877387 2.023059 8.196996 4.237156 35 H 5.105589 6.117026 3.321581 10.946899 6.145492 36 H 6.932592 8.954713 3.349821 7.703172 8.239649 37 H 6.911664 9.119075 4.066201 5.637298 8.128157 38 H 8.099673 10.338031 5.836169 3.483493 9.153898 39 H 6.624472 8.674264 4.894677 3.489131 7.477878 40 H 5.119015 7.192640 2.519457 5.651796 6.197684 41 H 4.123079 4.345935 5.001586 10.847170 4.440237 42 H 7.042407 6.034605 8.308233 15.017956 6.986518 43 H 6.661946 5.989370 7.432219 14.714606 6.902752 44 H 3.259394 3.979991 4.039782 10.911139 4.128402 45 H 2.504564 4.191965 2.723095 9.139604 3.742411 46 H 5.560758 6.838820 2.974280 9.622575 6.552439 47 H 6.609011 7.846261 3.468890 10.533221 7.683286 48 H 6.028155 6.827843 4.174217 11.317461 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956591 2.519847 1.506411 2.483349 17 C 7.213116 4.763311 4.814472 3.913882 4.678578 18 C 6.663063 4.352665 4.273817 3.671170 4.347918 19 C 10.375041 8.932759 8.948895 8.928044 9.261655 20 C 7.379229 5.329549 5.293731 4.938769 5.480228 21 C 8.365605 6.359019 6.528082 6.144451 6.770238 22 C 9.247343 7.439744 7.599392 7.344418 7.884467 23 C 9.247090 7.634397 7.638520 7.541369 7.924484 24 C 8.364103 6.803416 6.618814 6.603726 6.863842 25 C 7.384406 5.606218 5.361139 5.240570 5.552986 26 C 3.205701 2.504699 1.524033 2.531524 3.010245 27 C 3.563772 3.561936 2.535709 3.626291 3.682865 28 C 4.200005 4.691983 3.806509 4.772756 4.695396 29 C 4.524838 5.047552 4.346576 5.123206 5.149162 30 C 4.242792 4.364588 3.842772 4.415540 4.690382 31 C 3.589839 3.090096 2.554055 3.111795 3.649896 32 H 3.129051 4.453272 5.177143 6.603829 7.549704 33 H 1.081621 2.862440 3.524234 4.819369 5.837323 34 H 4.268239 2.617542 1.931585 2.542246 3.114025 35 H 4.899234 2.769261 2.166084 1.093398 2.161026 36 H 8.139320 5.721707 5.872904 4.949942 5.678929 37 H 8.602091 6.501559 6.806653 6.302923 7.046978 38 H 10.085903 8.298511 8.558908 8.276392 8.866775 39 H 8.617495 7.270674 6.970681 7.085671 7.207271 40 H 6.831015 5.126534 4.649513 4.615091 4.773640 41 H 3.850621 3.808925 2.735909 3.877731 3.826519 42 H 5.347980 6.092031 5.429414 6.175790 6.119883 43 H 4.909749 5.041609 4.687472 5.084966 5.407193 44 H 2.750822 1.091679 2.187204 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760032 4.183187 46 H 5.977165 4.191800 2.764450 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237668 5.764880 10.338651 6.787228 27 C 4.890996 7.260243 6.598827 10.626965 7.436416 28 C 6.141499 8.544423 7.948744 11.976804 8.818224 29 C 6.575618 8.973486 8.566963 12.993199 9.585393 30 C 5.852705 8.172981 7.947435 12.766196 9.097029 31 C 4.503402 6.807086 6.584409 11.502312 7.754230 32 H 6.765167 7.987402 7.079933 8.921741 7.171905 33 H 5.695445 7.607655 7.195567 11.282188 8.062646 34 H 2.528595 4.285031 3.268251 7.144374 3.860613 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738429 2.724066 4.589790 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354897 9.899631 7.007735 42 H 7.641418 10.040513 9.645604 14.019814 10.659512 43 H 6.483963 8.708274 8.626724 13.635180 9.850061 44 H 3.354166 5.081531 4.947945 9.821590 6.066606 45 H 2.562936 3.917211 3.497395 8.054358 4.422373 46 H 2.755918 4.794822 4.180327 8.563308 5.076341 47 H 2.696834 4.495067 4.398513 9.429363 5.584015 48 H 3.437352 5.711758 5.402549 10.237545 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095297 9.064664 7.974349 6.757402 27 C 8.753688 9.675556 9.449543 8.246408 7.150939 28 C 10.135472 11.061960 10.819597 9.598909 8.523080 29 C 10.860852 11.886310 11.773404 10.611638 9.455963 30 C 10.304103 11.426247 11.474095 10.408336 9.168034 31 C 8.939530 10.082258 10.184395 9.166572 7.897619 32 H 7.961466 8.409816 8.122353 7.342247 6.833026 33 H 9.074346 10.042598 10.102580 9.204876 8.143750 34 H 5.179016 6.061206 5.892631 4.777453 3.602354 35 H 6.795757 8.068048 8.396394 7.547401 6.171041 36 H 2.926240 4.245354 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153974 8.794083 7.535908 6.541449 42 H 11.940591 12.956668 12.818195 11.637407 10.501597 43 H 11.006188 12.180325 12.314504 11.298485 10.026347 44 H 7.009804 8.170418 8.493593 7.737340 6.503340 45 H 5.354450 6.448466 6.740280 6.029076 4.845192 46 H 6.433720 7.419211 7.289193 6.132014 4.900378 47 H 6.785128 7.937610 8.078437 7.110130 5.798172 48 H 7.830430 8.931637 8.923147 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489719 6.288514 7.070876 7.125298 33 H 3.023683 3.474728 3.842834 3.850828 3.438842 34 H 3.200933 3.614590 5.000958 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061893 36 H 7.288558 8.333955 9.611409 10.006650 9.159540 37 H 8.325738 9.173669 10.536558 11.145115 10.464831 38 H 10.067705 10.692649 12.078846 12.871382 12.364740 39 H 8.216010 8.306839 9.612540 10.720269 10.656635 40 H 5.950258 6.228680 7.581890 8.567270 8.372371 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350502 3.703017 4.814126 5.530157 5.300864 47 H 4.011209 4.738132 5.668118 6.001977 5.446020 48 H 2.670072 3.182465 3.949125 4.294572 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862878 4.853644 0.000000 35 H 2.791645 7.124064 4.752217 3.541858 0.000000 36 H 7.798270 8.806778 8.537932 5.323976 5.198300 37 H 9.082754 8.425488 9.242995 5.706003 6.799969 38 H 11.007768 9.174136 10.884078 7.083639 8.937508 39 H 9.486300 7.381387 9.486318 5.055304 8.092461 40 H 7.157368 6.448737 7.553601 2.814698 5.629189 41 H 3.371398 5.128029 4.042775 3.179068 4.515195 42 H 3.388392 7.834743 4.611963 6.934997 6.025916 43 H 2.133653 7.924418 3.976082 6.558098 4.528854 44 H 2.785123 5.162858 2.717445 3.615222 2.595564 45 H 4.093636 4.587898 3.808333 2.507211 3.089912 46 H 4.294056 7.284420 6.152558 2.665245 3.062199 47 H 4.448209 8.523813 6.767994 3.942092 2.518464 48 H 3.120804 7.771665 5.644178 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879629 10.194094 7.491485 5.571813 42 H 11.069001 12.228257 13.945837 11.707580 9.593798 43 H 9.642453 11.080586 13.085183 11.601535 9.275520 44 H 5.970050 7.005046 8.972212 8.267502 6.075628 45 H 4.825231 5.458146 7.269063 6.604357 4.537462 46 H 5.807189 6.869183 8.447688 6.360233 4.012926 47 H 5.387690 6.975029 8.873101 7.526452 5.129208 48 H 6.709984 8.108906 9.924245 8.078606 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488308 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532095 6.495024 6.137268 4.755936 4.368285 47 H 4.903768 6.924686 6.030562 4.929584 4.843700 48 H 3.521082 5.198989 4.637153 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243528406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000020 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 -0.000004278 -0.000002017 2 9 -0.000001166 -0.000001896 -0.000000559 3 9 0.000002008 0.000004333 0.000001504 4 8 0.000000793 0.000001363 0.000000383 5 7 -0.000002779 0.000001092 0.000001430 6 7 -0.000003182 0.000002089 0.000001824 7 7 -0.000004056 0.000003244 0.000002737 8 7 0.000000894 -0.000001523 -0.000000717 9 7 0.000001242 0.000001623 0.000000434 10 6 -0.000003758 0.000003244 0.000002846 11 6 -0.000003708 0.000001764 0.000002027 12 6 -0.000001959 -0.000000241 0.000000421 13 6 0.000000007 -0.000000087 -0.000000034 14 6 0.000000918 -0.000001503 -0.000001200 15 6 0.000002899 -0.000001234 -0.000001512 16 6 0.000000709 -0.000002234 -0.000001229 17 6 0.000000093 -0.000003893 -0.000001942 18 6 0.000000359 -0.000002198 -0.000001400 19 6 0.000000873 0.000001123 -0.000000124 20 6 0.000000589 -0.000001427 -0.000000928 21 6 -0.000000128 -0.000002211 -0.000000906 22 6 0.000000286 -0.000001556 -0.000000753 23 6 0.000000991 0.000000126 -0.000000149 24 6 0.000001673 0.000000910 0.000000244 25 6 0.000001580 0.000000115 -0.000000381 26 6 0.000000072 0.000000717 0.000000191 27 6 0.000000973 0.000002238 0.000000886 28 6 0.000001186 0.000002844 0.000000931 29 6 0.000000458 0.000001854 0.000000769 30 6 -0.000000278 0.000000189 0.000000312 31 6 -0.000000321 -0.000000320 -0.000000163 32 1 -0.000004083 0.000004265 0.000003336 33 1 -0.000003526 0.000001340 0.000001749 34 1 0.000000641 0.000000820 0.000000243 35 1 0.000000303 -0.000002518 -0.000001324 36 1 -0.000000231 -0.000004886 -0.000002353 37 1 -0.000000886 -0.000003430 -0.000001440 38 1 -0.000000570 -0.000002031 -0.000000903 39 1 0.000002312 0.000002225 0.000000346 40 1 0.000002072 0.000000783 -0.000000256 41 1 0.000001548 0.000003022 0.000001032 42 1 0.000000715 0.000002330 0.000000909 43 1 -0.000000726 -0.000000610 -0.000000057 44 1 -0.000002653 -0.000001319 0.000000188 45 1 -0.000002228 -0.000000908 0.000000246 46 1 0.000003513 -0.000000236 -0.000001115 47 1 0.000003523 -0.000002316 -0.000002198 48 1 0.000003149 -0.000000799 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004886 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000061 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.41D-11 DEPred=-1.98D-11 R=-7.12D-01 Trust test=-7.12D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.63736554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.401604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964104 7.929965 6.648886 2 9 0 -2.037574 10.789926 2.893218 3 9 0 2.327140 9.578281 -0.075647 4 8 0 1.106928 8.410610 4.411575 5 7 0 1.141247 11.148683 5.065997 6 7 0 2.166187 10.869329 5.895511 7 7 0 2.746611 12.497991 4.439409 8 7 0 -0.478317 7.356329 6.487913 9 7 0 3.707259 4.247007 12.059635 10 6 0 3.101852 11.703120 5.483611 11 6 0 1.507999 12.114923 4.202007 12 6 0 -0.087021 10.386189 5.128827 13 6 0 -0.047946 9.169280 4.169090 14 6 0 -1.327982 8.296888 4.356258 15 6 0 -1.292853 7.067507 3.438573 16 6 0 -1.457404 7.851002 5.789335 17 6 0 -2.195840 7.247688 8.025655 18 6 0 -0.874412 7.014077 7.765973 19 6 0 2.936622 4.718667 11.336187 20 6 0 0.109130 6.433435 8.698340 21 6 0 -0.140599 6.390750 10.075614 22 6 0 0.781079 5.827116 10.943560 23 6 0 1.976450 5.303300 10.438311 24 6 0 2.241948 5.350179 9.066001 25 6 0 1.311241 5.912864 8.205216 26 6 0 0.046135 9.669476 2.732555 27 6 0 1.161515 9.374760 1.949900 28 6 0 1.245197 9.874595 0.659129 29 6 0 0.256635 10.669352 0.100953 30 6 0 -0.860710 10.970354 0.873268 31 6 0 -0.943757 10.468651 2.161018 32 1 0 4.072701 11.744282 5.955829 33 1 0 0.845876 12.498921 3.437781 34 1 0 1.017196 8.018951 5.297469 35 1 0 -2.197831 8.911679 4.109454 36 1 0 -2.752748 7.038267 8.926580 37 1 0 -1.053506 6.817938 10.477059 38 1 0 0.588017 5.797029 12.009904 39 1 0 3.171649 4.944595 8.683168 40 1 0 1.506347 5.947787 7.139663 41 1 0 1.959988 8.766597 2.354910 42 1 0 0.366798 11.039878 -0.911008 43 1 0 -1.666947 11.587371 0.494303 44 1 0 -0.928751 11.038038 4.887274 45 1 0 -0.183403 10.043595 6.160897 46 1 0 -0.398638 6.477193 3.647671 47 1 0 -2.175057 6.444791 3.602905 48 1 0 -1.273705 7.373803 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810705 0.000000 3 F 8.713986 5.415992 0.000000 4 O 4.670105 4.225452 4.794531 0.000000 5 N 5.451568 3.867115 5.505362 2.815403 0.000000 6 N 5.960481 5.166399 6.111255 3.060948 1.347826 7 N 7.639433 5.310049 5.393180 4.404092 2.188708 8 N 2.556190 5.209866 7.475826 2.817035 4.361970 9 N 9.345986 12.642630 13.326375 9.087912 10.155222 10 C 7.238120 5.827328 6.001705 3.996199 2.079849 11 C 6.595513 4.004951 5.040225 3.731851 1.347073 12 C 4.076914 2.994262 5.793741 2.417205 1.447061 13 C 4.023589 2.865826 4.881199 1.402895 2.477228 14 C 2.840364 2.976449 5.885887 2.438192 3.838432 15 C 3.720622 3.835156 5.635430 2.917122 5.022882 16 C 1.736436 4.166697 7.190568 2.964318 4.260388 17 C 1.717912 6.238141 9.566614 5.032121 5.925663 18 C 2.540383 6.273254 8.849637 4.138599 5.333640 19 C 8.191568 11.527643 12.418424 8.057821 9.158808 20 C 3.985552 7.568804 9.580838 4.825057 6.040923 21 C 4.699343 8.633543 10.922370 6.141457 7.026900 22 C 6.073927 9.868247 11.742421 7.031888 7.936910 23 C 6.757824 10.155978 11.355252 6.836154 7.982971 24 C 6.292910 9.274072 10.072429 5.684909 7.129813 25 C 4.976890 7.950951 9.112630 4.546669 6.107160 26 C 5.236897 2.371300 3.619019 2.351411 2.971914 27 C 6.417838 3.623081 2.345834 2.644317 3.585705 28 C 7.574761 4.074994 1.341006 4.030288 4.588529 29 C 7.794411 3.615893 2.347043 4.940281 5.065961 30 C 6.857551 2.344731 3.605647 4.789938 4.649582 31 C 5.537842 1.354906 4.061304 3.675031 3.639862 32 H 8.034051 6.901148 6.642081 4.721642 3.120891 33 H 6.760363 3.395806 4.802963 4.210785 2.135761 34 H 4.205353 4.773923 5.746114 0.972757 3.140732 35 H 2.828366 2.243373 6.199579 3.356156 4.131417 36 H 2.455134 7.140579 10.644107 6.096367 6.852942 37 H 4.420621 8.617408 11.419626 6.632811 7.269930 38 H 6.775506 10.720853 12.782134 8.051998 8.784310 39 H 7.120267 9.737937 9.944902 5.875614 7.463054 40 H 4.914755 7.351053 8.118798 3.696958 5.610946 41 H 6.586720 4.512665 2.588674 2.254842 3.700631 42 H 8.827144 4.507285 2.583996 5.982535 6.027952 43 H 7.275860 2.555011 4.507107 5.755972 5.383195 44 H 4.111698 2.295061 6.112471 3.357627 2.080643 45 H 3.526736 3.830494 6.738978 2.718773 2.043214 46 H 4.207072 4.674931 5.559650 2.566784 5.119152 47 H 3.479417 4.404856 6.604565 3.910219 5.938444 48 H 4.615510 3.536437 4.889411 3.290626 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436836 6.405718 0.000000 9 N 9.177499 11.272508 7.630925 0.000000 10 C 1.319218 1.359549 5.720211 9.960132 0.000000 11 C 2.202878 1.318052 5.640481 11.335041 2.086254 12 C 2.428616 3.600622 3.343692 10.006109 3.468297 13 C 3.282238 4.354646 2.974719 10.029509 4.250828 14 C 4.603909 5.853076 2.480027 10.054710 5.700594 15 C 5.696960 6.841718 3.169442 10.357560 6.707049 16 C 4.717201 6.410192 1.300509 8.887023 5.976545 17 C 6.056491 8.053240 2.307887 7.753945 7.374171 18 C 5.254222 7.365539 1.381110 6.861772 6.557970 19 C 8.247738 10.398055 6.490364 1.157463 9.113865 20 C 5.636000 7.865981 2.466336 5.387514 6.860062 21 C 6.546159 8.797794 3.730682 4.830940 7.734420 22 C 7.268098 9.521968 4.876203 3.507834 8.350117 23 C 7.187052 9.399125 5.083941 2.596179 8.171491 24 C 6.365436 8.529435 4.251002 3.510836 7.343896 25 C 5.534639 7.720460 2.869711 4.834514 6.643831 26 C 3.992312 4.266898 4.441668 11.393042 4.587092 27 C 4.337159 4.297064 5.230361 11.618150 4.655457 28 C 5.409013 4.840142 6.579277 12.950021 5.483274 29 C 6.104366 5.325984 7.232534 14.005835 6.175511 30 C 5.864746 5.297528 6.688172 13.827673 6.123243 31 C 4.876345 4.788331 5.350253 12.582664 5.378707 32 H 2.098565 2.150842 6.344210 9.674664 1.080385 33 H 3.230979 2.148501 6.123973 12.272651 3.147721 34 H 3.130894 4.877392 2.023062 8.197005 4.237162 35 H 5.105591 6.117027 3.321583 10.946901 6.145493 36 H 6.932557 8.954677 3.349821 7.703172 8.239613 37 H 6.911641 9.119052 4.066201 5.637297 8.128132 38 H 8.099670 10.338028 5.836168 3.483492 9.153894 39 H 6.624535 8.674327 4.894676 3.489131 7.477947 40 H 5.119071 7.192691 2.519456 5.651795 6.197742 41 H 4.123089 4.345943 5.001590 10.847181 4.440247 42 H 7.042414 6.034615 8.308236 15.017968 6.986527 43 H 6.661948 5.989373 7.432222 14.714617 6.902755 44 H 3.259394 3.979992 4.039792 10.911162 4.128403 45 H 2.504564 4.191965 2.723107 9.139628 3.742411 46 H 5.560754 6.838820 2.974257 9.622539 6.552436 47 H 6.609008 7.846260 3.468876 10.533194 7.683283 48 H 6.028148 6.827839 4.174203 11.317433 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822715 3.914669 2.549685 1.534521 0.000000 16 C 5.430861 2.956585 2.519846 1.506411 2.483349 17 C 7.213091 4.763289 4.814464 3.913882 4.678587 18 C 6.663060 4.352662 4.273817 3.671169 4.347911 19 C 10.375070 8.932779 8.948905 8.928041 9.261632 20 C 7.379238 5.329556 5.293735 4.938767 5.480214 21 C 8.365601 6.359018 6.528081 6.144450 6.770229 22 C 9.247349 7.439749 7.599394 7.344416 7.884452 23 C 9.247115 7.634415 7.638529 7.541367 7.924462 24 C 8.364142 6.803443 6.618828 6.603724 6.863816 25 C 7.384439 5.606242 5.361153 5.240568 5.552963 26 C 3.205705 2.504700 1.524033 2.531523 3.010248 27 C 3.563780 3.561939 2.535709 3.626289 3.682864 28 C 4.200015 4.691986 3.806510 4.772754 4.695397 29 C 4.524846 5.047554 4.346576 5.123205 5.149166 30 C 4.242797 4.364588 3.842772 4.415540 4.690389 31 C 3.589841 3.090095 2.554055 3.111795 3.649903 32 H 3.129051 4.453272 5.177142 6.603827 7.549699 33 H 1.081621 2.862441 3.524236 4.819372 5.837329 34 H 4.268245 2.617547 1.931586 2.542240 3.114010 35 H 4.899236 2.769264 2.166084 1.093398 2.161027 36 H 8.139287 5.721679 5.872894 4.949942 5.678941 37 H 8.602071 6.501546 6.806647 6.302922 7.046975 38 H 10.085901 8.298511 8.558907 8.276390 8.866763 39 H 8.617548 7.270710 6.970700 7.085669 7.207240 40 H 6.831061 5.126568 4.649532 4.615088 4.773611 41 H 3.850630 3.808929 2.735910 3.877728 3.826514 42 H 5.347989 6.092033 5.429414 6.175789 6.119887 43 H 4.909752 5.041609 4.687471 5.084966 5.407203 44 H 2.750822 1.091680 2.187204 2.820508 4.242218 45 H 3.314889 1.091710 2.179466 2.760031 4.183184 46 H 5.977170 4.191799 2.764453 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171483 1.092275 48 H 5.787801 4.240591 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224279 1.366814 0.000000 19 C 7.738640 6.610427 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722122 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456649 2.420234 25 C 4.154306 3.756810 2.486501 3.724372 1.399728 26 C 3.861526 6.237661 5.764880 10.338661 6.787232 27 C 4.890996 7.260239 6.598828 10.626975 7.436421 28 C 6.141498 8.544419 7.948745 11.976815 8.818228 29 C 6.575616 8.973479 8.566962 12.993209 9.585396 30 C 5.852702 8.172971 7.947434 12.766206 9.097031 31 C 4.503400 6.807076 6.584407 11.502322 7.754233 32 H 6.765162 7.987374 7.079929 8.921782 7.171915 33 H 5.695442 7.607632 7.195564 11.282216 8.062654 34 H 2.528593 4.285026 3.268251 7.144382 3.860618 35 H 2.120206 4.255056 4.326946 9.806612 5.702775 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724066 4.589789 2.159493 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636228 2.672974 3.405275 40 H 3.772192 4.022551 2.682769 4.600787 2.148847 41 H 4.930737 7.192729 6.354900 9.899641 7.007741 42 H 7.641416 10.040506 9.645604 14.019825 10.659516 43 H 6.483960 8.708263 8.626721 13.635190 9.850063 44 H 3.354160 5.081506 4.947941 9.821611 6.066613 45 H 2.562929 3.917183 3.497391 8.054380 4.422381 46 H 2.755914 4.794824 4.180312 8.563274 5.076317 47 H 2.696837 4.495086 4.398511 9.429339 5.584004 48 H 3.437352 5.711766 5.402542 10.237519 6.526009 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043968 9.095299 9.064672 7.974363 6.757414 27 C 8.753688 9.675559 9.449552 8.246423 7.150953 28 C 10.135472 11.061963 10.819606 9.598925 8.523093 29 C 10.860852 11.886313 11.773413 10.611652 9.455975 30 C 10.304101 11.426248 11.474103 10.408349 9.168045 31 C 8.939529 10.082260 10.184403 9.166585 7.897630 32 H 7.961459 8.409821 8.122386 7.342301 6.833070 33 H 9.074343 10.042604 10.102602 9.204911 8.143780 34 H 5.179015 6.061208 5.892639 4.777468 3.602369 35 H 6.795760 8.068051 8.396396 7.547403 6.171042 36 H 2.926240 4.245354 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150549 1.084097 2.154395 3.406131 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153977 8.794093 7.535925 6.541464 42 H 11.940590 12.956670 12.818204 11.637421 10.501609 43 H 11.006186 12.180326 12.314512 11.298497 10.026357 44 H 7.009803 8.170424 8.493611 7.737366 6.503362 45 H 5.354448 6.448471 6.740299 6.029105 4.845219 46 H 6.433700 7.419186 7.289161 6.131978 4.900344 47 H 6.785123 7.937599 8.078416 7.110100 5.798146 48 H 7.830420 8.931621 8.923124 7.811582 6.529194 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384522 32 H 5.559455 5.489727 6.288524 7.070884 7.125302 33 H 3.023687 3.474737 3.842845 3.850837 3.438849 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739615 4.020364 4.968540 5.018157 4.061888 36 H 7.288549 8.333950 9.611403 10.006641 9.159528 37 H 8.325732 9.173664 10.536553 11.145109 10.464824 38 H 10.067705 10.692649 12.078846 12.871382 12.364739 39 H 8.216029 8.306859 9.612561 10.720288 10.656652 40 H 5.950276 6.228700 7.581909 8.567287 8.372386 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970374 4.894575 4.944688 4.015153 45 H 3.456325 4.470866 5.686732 6.108039 5.410790 46 H 3.350513 3.703027 4.814138 5.530172 5.300880 47 H 4.011209 4.738129 5.668114 6.001976 5.446022 48 H 2.670071 3.182454 3.949118 4.294574 3.925164 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862884 4.853650 0.000000 35 H 2.791642 7.124066 4.752221 3.541856 0.000000 36 H 7.798257 8.806741 8.537901 5.323971 5.198299 37 H 9.082747 8.425461 9.242978 5.705996 6.799973 38 H 11.007767 9.174130 10.884077 7.083637 8.937511 39 H 9.486317 7.381464 9.486366 5.055323 8.092462 40 H 7.157383 6.448798 7.553642 2.814723 5.629189 41 H 3.371398 5.128039 4.042784 3.179070 4.515190 42 H 3.388391 7.834753 4.611973 6.934998 6.025910 43 H 2.133653 7.924421 3.976087 6.558098 4.528850 44 H 2.785121 5.162859 2.717445 3.615226 2.595568 45 H 4.093635 4.587898 3.808333 2.507216 3.089915 46 H 4.294070 7.284415 6.152567 2.665227 3.062199 47 H 4.448212 8.523810 6.767998 3.942081 2.518461 48 H 3.120815 7.771657 5.644185 3.757191 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879625 10.194094 7.491507 5.571835 42 H 11.068993 12.228250 13.945837 11.707599 9.593814 43 H 9.642438 11.080579 13.085182 11.601552 9.275533 44 H 5.970019 7.005034 8.972213 8.267535 6.075658 45 H 4.825198 5.458131 7.269064 6.604395 4.537497 46 H 5.807195 6.869170 8.447665 6.360192 4.012885 47 H 5.387714 6.975035 8.873094 7.526416 5.129172 48 H 6.709996 8.108903 9.924232 8.078572 5.685010 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941256 4.488307 0.000000 45 H 4.550867 7.162901 6.057594 1.779488 0.000000 46 H 3.532099 6.495040 6.137285 4.755938 4.368279 47 H 4.903762 6.924685 6.030565 4.929584 4.843697 48 H 3.521065 5.198991 4.637168 4.447566 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368843 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241920924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000028 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3500 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1362 733. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 -0.000004315 -0.000002252 2 9 -0.000001300 -0.000001880 -0.000000565 3 9 0.000001842 0.000004387 0.000001633 4 8 0.000000674 0.000001430 0.000000309 5 7 -0.000002944 0.000000974 0.000001455 6 7 -0.000003078 0.000002081 0.000002091 7 7 -0.000004374 0.000003572 0.000003098 8 7 0.000000583 -0.000001017 -0.000001166 9 7 0.000001396 0.000001536 0.000000570 10 6 -0.000003681 0.000003038 0.000002425 11 6 -0.000003114 0.000001862 0.000001576 12 6 -0.000002265 -0.000000295 0.000000584 13 6 0.000000071 -0.000000150 0.000000012 14 6 0.000000640 -0.000001518 -0.000000862 15 6 0.000002887 -0.000001279 -0.000001525 16 6 0.000000724 -0.000002302 -0.000001497 17 6 0.000000015 -0.000004031 -0.000001977 18 6 0.000000559 -0.000002362 -0.000000853 19 6 0.000001101 0.000001002 0.000000061 20 6 0.000000630 -0.000001449 -0.000000913 21 6 -0.000000194 -0.000002205 -0.000001056 22 6 -0.000000260 -0.000001337 -0.000000568 23 6 0.000001009 0.000000123 -0.000000178 24 6 0.000001797 0.000000958 -0.000000285 25 6 0.000001410 0.000000243 -0.000000379 26 6 0.000000507 0.000000516 0.000000407 27 6 0.000000944 0.000002338 0.000000727 28 6 0.000001332 0.000002752 0.000000977 29 6 0.000000609 0.000001731 0.000000774 30 6 -0.000000274 0.000000331 -0.000000034 31 6 -0.000000401 -0.000000334 0.000000129 32 1 -0.000004168 0.000004249 0.000003320 33 1 -0.000003574 0.000001250 0.000001778 34 1 0.000000778 0.000000853 0.000000238 35 1 0.000000391 -0.000002580 -0.000001269 36 1 -0.000000267 -0.000004951 -0.000002277 37 1 -0.000000854 -0.000003488 -0.000001419 38 1 -0.000000563 -0.000002074 -0.000000794 39 1 0.000002429 0.000002203 0.000000345 40 1 0.000002114 0.000000783 -0.000000229 41 1 0.000001482 0.000003051 0.000001032 42 1 0.000000700 0.000002348 0.000000915 43 1 -0.000000791 -0.000000553 -0.000000067 44 1 -0.000002551 -0.000001318 0.000000261 45 1 -0.000002192 -0.000000860 0.000000150 46 1 0.000003446 -0.000000228 -0.000001183 47 1 0.000003595 -0.000002278 -0.000002206 48 1 0.000003108 -0.000000807 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004951 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000084 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.27D-11 DEPred=-1.40D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-9.62918951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 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0.02440 -0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.397557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964123 7.929916 6.648874 2 9 0 -2.037570 10.789938 2.893225 3 9 0 2.327138 9.578276 -0.075642 4 8 0 1.106918 8.410596 4.411571 5 7 0 1.141263 11.148668 5.065994 6 7 0 2.166203 10.869310 5.895507 7 7 0 2.746634 12.497966 4.439402 8 7 0 -0.478321 7.356340 6.487916 9 7 0 3.707277 4.247058 12.059646 10 6 0 3.101872 11.703092 5.483602 11 6 0 1.508021 12.114902 4.202000 12 6 0 -0.087011 10.386184 5.128831 13 6 0 -0.047951 9.169276 4.169092 14 6 0 -1.327995 8.296895 4.356261 15 6 0 -1.292885 7.067523 3.438564 16 6 0 -1.457413 7.850997 5.789334 17 6 0 -2.195856 7.247640 8.025641 18 6 0 -0.874420 7.014064 7.765969 19 6 0 2.936637 4.718708 11.336195 20 6 0 0.109128 6.433435 8.698339 21 6 0 -0.140613 6.390729 10.075610 22 6 0 0.781070 5.827109 10.943559 23 6 0 1.976459 5.303327 10.438316 24 6 0 2.241969 5.350227 9.066008 25 6 0 1.311256 5.912899 8.205221 26 6 0 0.046132 9.669476 2.732559 27 6 0 1.161511 9.374756 1.949903 28 6 0 1.245197 9.874594 0.659134 29 6 0 0.256640 10.669359 0.100960 30 6 0 -0.860704 10.970366 0.873275 31 6 0 -0.943755 10.468659 2.161024 32 1 0 4.072722 11.744249 5.955819 33 1 0 0.845898 12.498901 3.437774 34 1 0 1.017190 8.018944 5.297468 35 1 0 -2.197839 8.911698 4.109468 36 1 0 -2.752767 7.038196 8.926559 37 1 0 -1.053535 6.817891 10.477052 38 1 0 0.587998 5.797006 12.009901 39 1 0 3.171683 4.944670 8.683180 40 1 0 1.506371 5.947838 7.139670 41 1 0 1.959980 8.766587 2.354911 42 1 0 0.366805 11.039887 -0.911000 43 1 0 -1.666937 11.587389 0.494312 44 1 0 -0.928737 11.038040 4.887285 45 1 0 -0.183389 10.043589 6.160902 46 1 0 -0.398671 6.477200 3.647646 47 1 0 -2.175091 6.444810 3.602901 48 1 0 -1.273749 7.373828 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810730 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670113 4.225452 4.794527 0.000000 5 N 5.451611 3.867117 5.505347 2.815402 0.000000 6 N 5.960524 5.166402 6.111243 3.060952 1.347826 7 N 7.639476 5.310050 5.393161 4.404094 2.188708 8 N 2.556190 5.209861 7.475821 2.817029 4.361956 9 N 9.345987 12.642619 13.326360 9.087902 10.155186 10 C 7.238164 5.827330 6.001687 3.996201 2.079849 11 C 6.595557 4.004952 5.040203 3.731847 1.347073 12 C 4.076954 2.994267 5.793736 2.417205 1.447061 13 C 4.023605 2.865827 4.881197 1.402894 2.477227 14 C 2.840363 2.976447 5.885890 2.438193 3.838432 15 C 3.720597 3.835144 5.635432 2.917129 5.022882 16 C 1.736436 4.166702 7.190568 2.964317 4.260395 17 C 1.717912 6.238158 9.566615 5.032126 5.925697 18 C 2.540383 6.273259 8.849634 4.138598 5.333647 19 C 8.191569 11.527632 12.418410 8.057812 9.158775 20 C 3.985553 7.568803 9.580831 4.825053 6.040914 21 C 4.699343 8.633547 10.922370 6.141461 7.026908 22 C 6.073927 9.868246 11.742418 7.031889 7.936907 23 C 6.757824 10.155970 11.355240 6.836145 7.982944 24 C 6.292911 9.274059 10.072409 5.684891 7.129767 25 C 4.976891 7.950940 9.112612 4.546650 6.107120 26 C 5.236910 2.371300 3.619019 2.351409 2.971908 27 C 6.417846 3.623081 2.345834 2.644313 3.585693 28 C 7.574770 4.074995 1.341005 4.030285 4.588517 29 C 7.794424 3.615893 2.347044 4.940278 5.065951 30 C 6.857568 2.344731 3.605647 4.789936 4.649576 31 C 5.537861 1.354906 4.061305 3.675030 3.639858 32 H 8.034093 6.901150 6.642065 4.721646 3.120891 33 H 6.760402 3.395803 4.802938 4.210777 2.135760 34 H 4.205363 4.773925 5.746111 0.972757 3.140724 35 H 2.828368 2.243373 6.199588 3.356157 4.131414 36 H 2.455134 7.140601 10.644109 6.096374 6.852985 37 H 4.420621 8.617419 11.419633 6.632822 7.269959 38 H 6.775506 10.720856 12.782134 8.052003 8.784317 39 H 7.120268 9.737919 9.944874 5.875589 7.462990 40 H 4.914757 7.351038 8.118773 3.696927 5.610888 41 H 6.586723 4.512665 2.588674 2.254838 3.700619 42 H 8.827156 4.507285 2.583996 5.982532 6.027941 43 H 7.275880 2.555011 4.507107 5.755971 5.383191 44 H 4.111743 2.295069 6.112469 3.357627 2.080643 45 H 3.526785 3.830500 6.738971 2.718771 2.043214 46 H 4.207053 4.674917 5.559638 2.566788 5.119152 47 H 3.479376 4.404848 6.604571 3.910223 5.938444 48 H 4.615486 3.536416 4.889424 3.290640 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405706 0.000000 9 N 9.177458 11.272464 7.630926 0.000000 10 C 1.319218 1.359549 5.720199 9.960085 0.000000 11 C 2.202878 1.318052 5.640468 11.335003 2.086254 12 C 2.428616 3.600623 3.343679 10.006082 3.468297 13 C 3.282240 4.354647 2.974711 10.029497 4.250829 14 C 4.603913 5.853077 2.480029 10.054714 5.700596 15 C 5.696968 6.841718 3.169460 10.357591 6.707054 16 C 4.717211 6.410199 1.300509 8.887025 5.976553 17 C 6.056527 8.053275 2.307886 7.753945 7.374207 18 C 5.254230 7.365546 1.381110 6.861773 6.557978 19 C 8.247700 10.398015 6.490366 1.157463 9.113823 20 C 5.635992 7.865973 2.466337 5.387514 6.860053 21 C 6.546170 8.797806 3.730683 4.830940 7.734432 22 C 7.268096 9.521967 4.876204 3.507834 8.350116 23 C 7.187021 9.399094 5.083942 2.596179 8.171458 24 C 6.365382 8.529382 4.251003 3.510837 7.343838 25 C 5.534593 7.720416 2.869712 4.834514 6.643783 26 C 3.992310 4.266893 4.441661 11.393030 4.587088 27 C 4.337152 4.297053 5.230356 11.618137 4.655446 28 C 5.409004 4.840126 6.579273 12.950007 5.483261 29 C 6.104358 5.325970 7.232529 14.005821 6.175499 30 C 5.864741 5.297519 6.688168 13.827661 6.123236 31 C 4.876343 4.788326 5.350248 12.582652 5.378703 32 H 2.098565 2.150842 6.344200 9.674613 1.080385 33 H 3.230979 2.148501 6.123957 12.272614 3.147721 34 H 3.130889 4.877387 2.023058 8.196995 4.237156 35 H 5.105590 6.117025 3.321580 10.946898 6.145492 36 H 6.932602 8.954724 3.349821 7.703172 8.239661 37 H 6.911675 9.119087 4.066202 5.637297 8.128169 38 H 8.099680 10.338039 5.836170 3.483492 9.153906 39 H 6.624460 8.674250 4.894678 3.489132 7.477863 40 H 5.119004 7.192627 2.519458 5.651796 6.197672 41 H 4.123080 4.345931 5.001584 10.847168 4.440235 42 H 7.042405 6.034598 8.308232 15.017953 6.986513 43 H 6.661945 5.989365 7.432219 14.714604 6.902749 44 H 3.259392 3.979992 4.039778 10.911133 4.128402 45 H 2.504562 4.191965 2.723092 9.139597 3.742409 46 H 5.560763 6.838819 2.974285 9.622582 6.552441 47 H 6.609014 7.846261 3.468894 10.533228 7.683287 48 H 6.028158 6.827841 4.174220 11.317467 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550320 0.000000 14 C 4.758567 2.549909 1.560319 0.000000 15 C 5.822709 3.914671 2.549686 1.534522 0.000000 16 C 5.430867 2.956593 2.519847 1.506410 2.483349 17 C 7.213125 4.763317 4.814473 3.913881 4.678576 18 C 6.663066 4.352666 4.273818 3.671171 4.347919 19 C 10.375036 8.932754 8.948893 8.928045 9.261660 20 C 7.379229 5.329548 5.293730 4.938769 5.480231 21 C 8.365610 6.359021 6.528083 6.144452 6.770241 22 C 9.247347 7.439744 7.599393 7.344419 7.884470 23 C 9.247087 7.634394 7.638519 7.541370 7.924489 24 C 8.364095 6.803409 6.618811 6.603727 6.863849 25 C 7.384398 5.606212 5.361136 5.240570 5.552992 26 C 3.205695 2.504699 1.524033 2.531524 3.010244 27 C 3.563763 3.561935 2.535709 3.626291 3.682865 28 C 4.199995 4.691983 3.806509 4.772756 4.695396 29 C 4.524829 5.047552 4.346576 5.123206 5.149161 30 C 4.242786 4.364588 3.842772 4.415540 4.690381 31 C 3.589833 3.090096 2.554055 3.111795 3.649895 32 H 3.129051 4.453272 5.177145 6.603831 7.549707 33 H 1.081621 2.862440 3.524229 4.819365 5.837316 34 H 4.268236 2.617542 1.931586 2.542247 3.114028 35 H 4.899233 2.769261 2.166085 1.093398 2.161027 36 H 8.139331 5.721714 5.872906 4.949941 5.678926 37 H 8.602102 6.501564 6.806656 6.302924 7.046979 38 H 10.085909 8.298513 8.558909 8.276393 8.866778 39 H 8.617481 7.270664 6.970677 7.085672 7.207279 40 H 6.831002 5.126525 4.649507 4.615091 4.773648 41 H 3.850613 3.808924 2.735909 3.877730 3.826520 42 H 5.347972 6.092031 5.429414 6.175791 6.119882 43 H 4.909743 5.041610 4.687472 5.084967 5.407192 44 H 2.750825 1.091679 2.187205 2.820509 4.242217 45 H 3.314891 1.091709 2.179466 2.760034 4.183189 46 H 5.977162 4.191802 2.764450 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722122 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764880 10.338649 6.787227 27 C 4.890996 7.260243 6.598826 10.626963 7.436415 28 C 6.141499 8.544423 7.948743 11.976801 8.818223 29 C 6.575618 8.973487 8.566963 12.993196 9.585392 30 C 5.852705 8.172983 7.947436 12.766194 9.097029 31 C 4.503403 6.807088 6.584409 11.502310 7.754230 32 H 6.765170 7.987411 7.079937 8.921736 7.171907 33 H 5.695444 7.607662 7.195568 11.282182 8.062645 34 H 2.528596 4.285033 3.268252 7.144372 3.860614 35 H 2.120205 4.255056 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738429 2.724066 4.589789 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354896 9.899628 7.007733 42 H 7.641418 10.040514 9.645604 14.019812 10.659512 43 H 6.483964 8.708277 8.626725 13.635179 9.850061 44 H 3.354167 5.081535 4.947945 9.821584 6.066604 45 H 2.562939 3.917219 3.497397 8.054352 4.422371 46 H 2.755918 4.794820 4.180329 8.563315 5.076345 47 H 2.696833 4.495063 4.398514 9.429370 5.584019 48 H 3.437351 5.711755 5.402550 10.237551 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095298 9.064662 7.974346 6.757399 27 C 8.753689 9.675557 9.449541 8.246404 7.150936 28 C 10.135473 11.061960 10.819595 9.598906 8.523076 29 C 10.860853 11.886311 11.773403 10.611635 9.455960 30 C 10.304104 11.426248 11.474093 10.408334 9.168032 31 C 8.939532 10.082259 10.184393 9.166569 7.897617 32 H 7.961473 8.409821 8.122350 7.342238 6.833019 33 H 9.074350 10.042600 10.102575 9.204867 8.143742 34 H 5.179019 6.061208 5.892630 4.777450 3.602350 35 H 6.795757 8.068047 8.396393 7.547401 6.171040 36 H 2.926240 4.245354 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346639 9.153974 8.794081 7.535904 6.541445 42 H 11.940592 12.956668 12.818193 11.637404 10.501594 43 H 11.006190 12.180326 12.314503 11.298483 10.026345 44 H 7.009804 8.170416 8.493588 7.737333 6.503333 45 H 5.354452 6.448465 6.740274 6.029067 4.845184 46 H 6.433724 7.419216 7.289199 6.132023 4.900386 47 H 6.785130 7.937613 8.078443 7.110138 5.798180 48 H 7.830432 8.931640 8.923152 7.811617 6.529225 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489719 6.288512 7.070873 7.125296 33 H 3.023672 3.474716 3.842820 3.850815 3.438832 34 H 3.200932 3.614588 5.000957 5.882758 5.640112 35 H 2.739620 4.020371 4.968549 5.018165 4.061895 36 H 7.288560 8.333956 9.611410 10.006652 9.159543 37 H 8.325741 9.173672 10.536561 11.145117 10.464834 38 H 10.067707 10.692651 12.078848 12.871383 12.364741 39 H 8.216006 8.306833 9.612535 10.720264 10.656630 40 H 5.950254 6.228674 7.581885 8.567266 8.372368 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970373 4.894575 4.944690 4.015157 45 H 3.456323 4.470862 5.686727 6.108036 5.410791 46 H 3.350501 3.703017 4.814124 5.530155 5.300862 47 H 4.011209 4.738133 5.668118 6.001977 5.446019 48 H 2.670071 3.182465 3.949125 4.294571 3.925152 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992462 4.162024 0.000000 34 H 4.436631 4.862880 4.853640 0.000000 35 H 2.791647 7.124065 4.752214 3.541859 0.000000 36 H 7.798273 8.806790 8.537941 5.323978 5.198299 37 H 9.082757 8.425501 9.243005 5.706007 6.799969 38 H 11.007770 9.174144 10.884083 7.083641 8.937507 39 H 9.486296 7.381372 9.486304 5.055299 8.092461 40 H 7.157364 6.448724 7.553587 2.814691 5.629189 41 H 3.371398 5.128030 4.042764 3.179066 4.515196 42 H 3.388392 7.834740 4.611950 6.934996 6.025918 43 H 2.133654 7.924415 3.976074 6.558098 4.528856 44 H 2.785125 5.162857 2.717448 3.615222 2.595564 45 H 4.093637 4.587896 3.808334 2.507209 3.089914 46 H 4.294055 7.284424 6.152550 2.665249 3.062199 47 H 4.448209 8.523816 6.767987 3.942095 2.518464 48 H 3.120802 7.771668 5.644168 3.757214 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879631 10.194095 7.491479 5.571806 42 H 11.069003 12.228259 13.945838 11.707575 9.593793 43 H 9.642457 11.080589 13.085185 11.601531 9.275517 44 H 5.970056 7.005050 8.972212 8.267492 6.075620 45 H 4.825241 5.458152 7.269065 6.604345 4.537450 46 H 5.807186 6.869185 8.447692 6.360243 4.012935 47 H 5.387684 6.975028 8.873103 7.526463 5.129218 48 H 6.709981 8.108907 9.924248 8.078614 5.685049 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488311 0.000000 45 H 4.550860 7.162898 6.057596 1.779488 0.000000 46 H 3.532094 6.495022 6.137267 4.755937 4.368287 47 H 4.903768 6.924686 6.030561 4.929584 4.843702 48 H 3.521084 5.198988 4.637151 4.447562 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244229253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000032 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3259 2997. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2216 1144. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000004414 -0.000001999 2 9 -0.000001085 -0.000001913 -0.000000567 3 9 0.000002081 0.000004332 0.000001440 4 8 0.000000739 0.000001143 0.000000511 5 7 -0.000002952 0.000001249 0.000001209 6 7 -0.000002852 0.000001838 0.000001838 7 7 -0.000003996 0.000002743 0.000002480 8 7 0.000000982 -0.000001664 -0.000000660 9 7 0.000001120 0.000001673 0.000000242 10 6 -0.000003821 0.000003708 0.000003117 11 6 -0.000003928 0.000002003 0.000002391 12 6 -0.000001881 -0.000000585 0.000000225 13 6 -0.000000159 0.000000120 0.000000050 14 6 0.000001322 -0.000001532 -0.000001176 15 6 0.000002885 -0.000001166 -0.000001449 16 6 0.000000513 -0.000002152 -0.000001085 17 6 0.000000183 -0.000003798 -0.000001876 18 6 0.000000250 -0.000002227 -0.000001433 19 6 0.000001516 0.000000739 0.000000607 20 6 0.000000581 -0.000001394 -0.000000908 21 6 -0.000000112 -0.000002190 -0.000001173 22 6 -0.000000021 -0.000001388 -0.000000752 23 6 0.000000734 0.000000267 -0.000000348 24 6 0.000001582 0.000000993 -0.000000178 25 6 0.000001461 0.000000159 -0.000000360 26 6 -0.000000031 0.000000706 0.000000061 27 6 0.000001106 0.000002165 0.000000847 28 6 0.000001012 0.000002877 0.000001048 29 6 0.000000545 0.000001928 0.000000652 30 6 -0.000000246 0.000000133 0.000000407 31 6 -0.000000447 -0.000000315 -0.000000195 32 1 -0.000004053 0.000004255 0.000003349 33 1 -0.000003479 0.000001394 0.000001742 34 1 0.000000599 0.000000898 0.000000181 35 1 0.000000271 -0.000002443 -0.000001383 36 1 -0.000000199 -0.000004852 -0.000002393 37 1 -0.000000873 -0.000003403 -0.000001411 38 1 -0.000000513 -0.000002046 -0.000000790 39 1 0.000002410 0.000002143 0.000000377 40 1 0.000002073 0.000000764 -0.000000260 41 1 0.000001534 0.000003067 0.000001021 42 1 0.000000700 0.000002313 0.000000931 43 1 -0.000000742 -0.000000639 -0.000000049 44 1 -0.000002720 -0.000001265 0.000000097 45 1 -0.000002206 -0.000000858 0.000000330 46 1 0.000003521 -0.000000202 -0.000001145 47 1 0.000003485 -0.000002353 -0.000002187 48 1 0.000003169 -0.000000811 -0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004852 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000759 RMS 0.000000122 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 7.82D-11 DEPred=-2.40D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.44992535D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Quartic linear search produced a step of -0.89955. Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 -0.00000 0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 0.00000 -0.00000 0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 -0.00000 -0.00000 0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 -0.00000 0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 0.00000 1.90440 A26 1.92540 0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93629 0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 -0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 -0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 -0.00000 0.00000 1.89485 A39 1.98739 0.00000 0.00000 -0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13176 A41 2.16387 -0.00000 -0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 0.00000 -0.00000 0.00000 -0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 0.00000 -0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 0.00000 2.08770 A55 2.10470 0.00000 -0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 0.00000 2.08884 A61 2.09064 -0.00000 -0.00000 0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 -0.00000 0.00000 -0.00000 2.10426 A64 2.08171 0.00000 -0.00000 0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 -0.00000 0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 -0.00000 0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 -0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 -0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 -0.00000 0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 0.00000 2.13956 A75 2.06394 -0.00000 -0.00000 0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 0.00000 2.07842 A79 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 -0.00000 0.00000 -0.00000 2.07940 A81 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 -0.00000 0.00000 2.14863 A84 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 A85 3.14359 0.00000 -0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00001 -0.00000 0.00001 3.12138 D3 0.00747 -0.00000 -0.00000 0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00001 0.00000 0.00001 1.16888 D6 -0.95556 0.00000 0.00001 0.00000 0.00001 -0.95554 D7 -3.05165 0.00000 0.00001 0.00000 0.00001 -3.05164 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 -0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 -0.00000 0.00000 -0.01013 D11 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D12 -3.07274 0.00000 0.00001 0.00000 0.00001 -3.07273 D13 0.07424 -0.00000 0.00000 0.00000 0.00001 0.07424 D14 -1.58703 -0.00000 0.00001 -0.00000 0.00001 -1.58702 D15 2.55855 -0.00000 0.00001 -0.00000 0.00001 2.55856 D16 0.50386 0.00000 0.00001 -0.00000 0.00001 0.50387 D17 1.46810 0.00000 0.00000 -0.00000 0.00000 1.46810 D18 -0.66951 0.00000 0.00000 -0.00000 0.00000 -0.66951 D19 -2.72420 0.00000 0.00001 -0.00000 0.00000 -2.72420 D20 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D21 3.13123 0.00000 0.00000 -0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00001 -0.00000 0.00000 -0.00208 D23 -3.13692 0.00000 0.00000 -0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 -0.00001 0.00000 -0.00000 0.00720 D25 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 -0.00000 0.00000 0.00000 -0.00576 D27 -3.12774 -0.00000 -0.00001 -0.00000 -0.00001 -3.12774 D28 0.01187 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D119 -3.14019 0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.072367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964103 7.929969 6.648887 2 9 0 -2.037575 10.789927 2.893220 3 9 0 2.327139 9.578284 -0.075646 4 8 0 1.106928 8.410611 4.411574 5 7 0 1.141247 11.148683 5.065996 6 7 0 2.166188 10.869329 5.895509 7 7 0 2.746612 12.497989 4.439404 8 7 0 -0.478317 7.356328 6.487913 9 7 0 3.707259 4.247008 12.059636 10 6 0 3.101853 11.703117 5.483606 11 6 0 1.508000 12.114920 4.202003 12 6 0 -0.087021 10.386189 5.128828 13 6 0 -0.047947 9.169280 4.169090 14 6 0 -1.327982 8.296886 4.356258 15 6 0 -1.292849 7.067505 3.438575 16 6 0 -1.457404 7.851002 5.789335 17 6 0 -2.195841 7.247690 8.025655 18 6 0 -0.874413 7.014077 7.765973 19 6 0 2.936622 4.718667 11.336188 20 6 0 0.109129 6.433434 8.698340 21 6 0 -0.140601 6.390746 10.075614 22 6 0 0.781076 5.827113 10.943560 23 6 0 1.976450 5.303300 10.438312 24 6 0 2.241949 5.350181 9.066001 25 6 0 1.311242 5.912866 8.205217 26 6 0 0.046134 9.669478 2.732556 27 6 0 1.161514 9.374762 1.949900 28 6 0 1.245196 9.874597 0.659129 29 6 0 0.256635 10.669355 0.100954 30 6 0 -0.860711 10.970357 0.873269 31 6 0 -0.943758 10.468653 2.161019 32 1 0 4.072703 11.744279 5.955823 33 1 0 0.845875 12.498917 3.437777 34 1 0 1.017196 8.018949 5.297467 35 1 0 -2.197832 8.911676 4.109452 36 1 0 -2.752749 7.038270 8.926581 37 1 0 -1.053510 6.817933 10.477059 38 1 0 0.588013 5.797024 12.009904 39 1 0 3.171651 4.944600 8.683169 40 1 0 1.506348 5.947791 7.139664 41 1 0 1.959987 8.766598 2.354909 42 1 0 0.366797 11.039881 -0.911007 43 1 0 -1.666947 11.587374 0.494304 44 1 0 -0.928751 11.038038 4.887276 45 1 0 -0.183402 10.043595 6.160898 46 1 0 -0.398638 6.477188 3.647678 47 1 0 -2.175056 6.444791 3.602902 48 1 0 -1.273695 7.373800 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810702 0.000000 3 F 8.713984 5.415992 0.000000 4 O 4.670105 4.225452 4.794529 0.000000 5 N 5.451565 3.867114 5.505358 2.815401 0.000000 6 N 5.960479 5.166399 6.111251 3.060946 1.347826 7 N 7.639430 5.310048 5.393173 4.404088 2.188708 8 N 2.556190 5.209866 7.475826 2.817038 4.361971 9 N 9.345987 12.642630 13.326376 9.087913 10.155222 10 C 7.238118 5.827327 6.001698 3.996195 2.079849 11 C 6.595511 4.004950 5.040217 3.731847 1.347073 12 C 4.076911 2.994263 5.793740 2.417204 1.447061 13 C 4.023588 2.865827 4.881198 1.402895 2.477227 14 C 2.840364 2.976450 5.885887 2.438192 3.838432 15 C 3.720624 3.835161 5.635430 2.917121 5.022881 16 C 1.736436 4.166697 7.190568 2.964319 4.260388 17 C 1.717912 6.238140 9.566613 5.032122 5.925663 18 C 2.540383 6.273254 8.849637 4.138601 5.333641 19 C 8.191569 11.527643 12.418425 8.057823 9.158809 20 C 3.985552 7.568804 9.580839 4.825060 6.040924 21 C 4.699343 8.633544 10.922372 6.141460 7.026903 22 C 6.073927 9.868247 11.742423 7.031891 7.936913 23 C 6.757824 10.155978 11.355253 6.836155 7.982972 24 C 6.292910 9.274071 10.072428 5.684910 7.129811 25 C 4.976890 7.950951 9.112630 4.546669 6.107158 26 C 5.236895 2.371300 3.619019 2.351410 2.971912 27 C 6.417836 3.623081 2.345834 2.644315 3.585702 28 C 7.574759 4.074994 1.341006 4.030287 4.588526 29 C 7.794410 3.615893 2.347044 4.940280 5.065958 30 C 6.857549 2.344731 3.605647 4.789937 4.649580 31 C 5.537840 1.354906 4.061305 3.675030 3.639859 32 H 8.034049 6.901147 6.642073 4.721638 3.120891 33 H 6.760359 3.395803 4.802955 4.210781 2.135760 34 H 4.205354 4.773924 5.746112 0.972757 3.140732 35 H 2.828366 2.243375 6.199578 3.356156 4.131419 36 H 2.455134 7.140578 10.644107 6.096369 6.852942 37 H 4.420621 8.617409 11.419628 6.632815 7.269935 38 H 6.775506 10.720855 12.782136 8.052002 8.784314 39 H 7.120267 9.737936 9.944901 5.875614 7.463051 40 H 4.914756 7.351052 8.118797 3.696957 5.610942 41 H 6.586718 4.512665 2.588674 2.254840 3.700628 42 H 8.827143 4.507286 2.583996 5.982534 6.027949 43 H 7.275859 2.555011 4.507107 5.755972 5.383193 44 H 4.111694 2.295062 6.112471 3.357627 2.080643 45 H 3.526734 3.830495 6.738976 2.718772 2.043214 46 H 4.207070 4.674938 5.559658 2.566786 5.119153 47 H 3.479422 4.404857 6.604563 3.910220 5.938443 48 H 4.615514 3.536444 4.889407 3.290620 5.219330 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436838 6.405719 0.000000 9 N 9.177500 11.272509 7.630925 0.000000 10 C 1.319218 1.359549 5.720212 9.960134 0.000000 11 C 2.202878 1.318052 5.640482 11.335042 2.086254 12 C 2.428616 3.600622 3.343693 10.006109 3.468297 13 C 3.282237 4.354645 2.974719 10.029509 4.250826 14 C 4.603909 5.853076 2.480027 10.054710 5.700593 15 C 5.696958 6.841715 3.169440 10.357557 6.707046 16 C 4.717202 6.410191 1.300509 8.887024 5.976545 17 C 6.056492 8.053240 2.307886 7.753946 7.374172 18 C 5.254223 7.365540 1.381110 6.861773 6.557972 19 C 8.247739 10.398056 6.490365 1.157463 9.113866 20 C 5.636002 7.865983 2.466336 5.387514 6.860064 21 C 6.546164 8.797799 3.730683 4.830941 7.734425 22 C 7.268102 9.521973 4.876204 3.507835 8.350122 23 C 7.187053 9.399127 5.083941 2.596179 8.171493 24 C 6.365434 8.529434 4.251001 3.510837 7.343895 25 C 5.534637 7.720459 2.869710 4.834514 6.643829 26 C 3.992311 4.266894 4.441668 11.393043 4.587089 27 C 4.337157 4.297058 5.230362 11.618151 4.655452 28 C 5.409010 4.840135 6.579278 12.950022 5.483268 29 C 6.104363 5.325978 7.232534 14.005836 6.175506 30 C 5.864744 5.297524 6.688173 13.827674 6.123239 31 C 4.876343 4.788327 5.350254 12.582665 5.378704 32 H 2.098565 2.150842 6.344212 9.674666 1.080385 33 H 3.230979 2.148501 6.123972 12.272651 3.147721 34 H 3.130895 4.877391 2.023065 8.197006 4.237161 35 H 5.105593 6.117029 3.321583 10.946902 6.145495 36 H 6.932557 8.954678 3.349821 7.703174 8.239614 37 H 6.911648 9.119059 4.066202 5.637298 8.128139 38 H 8.099675 10.338034 5.836169 3.483493 9.153901 39 H 6.624532 8.674323 4.894676 3.489132 7.477943 40 H 5.119067 7.192687 2.519455 5.651796 6.197737 41 H 4.123086 4.345937 5.001591 10.847183 4.440241 42 H 7.042411 6.034608 8.308236 15.017969 6.986521 43 H 6.661946 5.989369 7.432223 14.714618 6.902752 44 H 3.259394 3.979993 4.039792 10.911161 4.128403 45 H 2.504564 4.191965 2.723108 9.139626 3.742411 46 H 5.560753 6.838821 2.974251 9.622532 6.552435 47 H 6.609008 7.846258 3.468878 10.533197 7.683282 48 H 6.028143 6.827833 4.174199 11.317427 6.888932 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758568 2.549908 1.560319 0.000000 15 C 5.822712 3.914670 2.549685 1.534522 0.000000 16 C 5.430860 2.956585 2.519846 1.506410 2.483348 17 C 7.213091 4.763287 4.814463 3.913881 4.678586 18 C 6.663060 4.352662 4.273818 3.671169 4.347910 19 C 10.375071 8.932779 8.948905 8.928041 9.261629 20 C 7.379239 5.329556 5.293736 4.938767 5.480212 21 C 8.365605 6.359019 6.528083 6.144451 6.770227 22 C 9.247352 7.439750 7.599396 7.344417 7.884450 23 C 9.247116 7.634415 7.638529 7.541366 7.924459 24 C 8.364141 6.803441 6.618828 6.603723 6.863813 25 C 7.384437 5.606240 5.361152 5.240567 5.552960 26 C 3.205700 2.504700 1.524033 2.531523 3.010249 27 C 3.563774 3.561938 2.535709 3.626288 3.682864 28 C 4.200008 4.691986 3.806509 4.772754 4.695398 29 C 4.524840 5.047553 4.346576 5.123205 5.149169 30 C 4.242792 4.364588 3.842772 4.415541 4.690393 31 C 3.589837 3.090095 2.554055 3.111796 3.649907 32 H 3.129051 4.453272 5.177141 6.603826 7.549696 33 H 1.081621 2.862441 3.524233 4.819370 5.837327 34 H 4.268243 2.617548 1.931586 2.542240 3.114007 35 H 4.899238 2.769267 2.166085 1.093398 2.161026 36 H 8.139286 5.721678 5.872894 4.949942 5.678941 37 H 8.602077 6.501549 6.806649 6.302923 7.046973 38 H 10.085906 8.298513 8.558909 8.276391 8.866761 39 H 8.617544 7.270707 6.970699 7.085667 7.207237 40 H 6.831056 5.126564 4.649531 4.615087 4.773608 41 H 3.850624 3.808929 2.735910 3.877727 3.826512 42 H 5.347983 6.092033 5.429414 6.175789 6.119890 43 H 4.909748 5.041609 4.687472 5.084968 5.407208 44 H 2.750823 1.091679 2.187205 2.820510 4.242221 45 H 3.314890 1.091709 2.179466 2.760033 4.183184 46 H 5.977170 4.191801 2.764456 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171483 1.092275 48 H 5.787795 4.240590 2.809013 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861525 6.237660 5.764881 10.338662 6.787233 27 C 4.890995 7.260239 6.598829 10.626976 7.436422 28 C 6.141498 8.544418 7.948745 11.976816 8.818229 29 C 6.575616 8.973479 8.566963 12.993210 9.585397 30 C 5.852702 8.172971 7.947434 12.766206 9.097032 31 C 4.503400 6.807075 6.584407 11.502322 7.754233 32 H 6.765162 7.987375 7.079931 8.921784 7.171917 33 H 5.695440 7.607631 7.195564 11.282216 8.062655 34 H 2.528594 4.285028 3.268253 7.144383 3.860620 35 H 2.120205 4.255056 4.326947 9.806613 5.702776 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877628 4.636228 2.672975 3.405275 40 H 3.772191 4.022551 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354901 9.899643 7.007742 42 H 7.641416 10.040506 9.645604 14.019826 10.659517 43 H 6.483960 8.708263 8.626722 13.635191 9.850064 44 H 3.354159 5.081504 4.947941 9.821610 6.066612 45 H 2.562929 3.917182 3.497391 8.054379 4.422380 46 H 2.755910 4.794820 4.180307 8.563266 5.076310 47 H 2.696840 4.495090 4.398514 9.429341 5.584006 48 H 3.437352 5.711767 5.402541 10.237513 6.526006 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095301 9.064673 7.974362 6.757414 27 C 8.753689 9.675561 9.449553 8.246423 7.150953 28 C 10.135474 11.061964 10.819607 9.598924 8.523093 29 C 10.860853 11.886314 11.773414 10.611652 9.455975 30 C 10.304103 11.426250 11.474104 10.408349 9.168045 31 C 8.939530 10.082261 10.184403 9.166584 7.897629 32 H 7.961465 8.409827 8.122389 7.342300 6.833069 33 H 9.074346 10.042607 10.102603 9.204909 8.143778 34 H 5.179018 6.061211 5.892640 4.777467 3.602369 35 H 6.795762 8.068052 8.396397 7.547402 6.171041 36 H 2.926240 4.245354 5.259351 5.274096 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346641 9.153979 8.794094 7.535925 6.541464 42 H 11.940592 12.956672 12.818205 11.637421 10.501609 43 H 11.006188 12.180328 12.314512 11.298497 10.026357 44 H 7.009804 8.170424 8.493610 7.737364 6.503360 45 H 5.354450 6.448472 6.740298 6.029103 4.845216 46 H 6.433693 7.419179 7.289153 6.131971 4.900337 47 H 6.785126 7.937601 8.078418 7.110103 5.798148 48 H 7.830417 8.931618 8.923118 7.811576 6.529189 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559452 5.489722 6.288518 7.070879 7.125298 33 H 3.023682 3.474730 3.842837 3.850830 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739615 4.020363 4.968540 5.018157 4.061889 36 H 7.288548 8.333950 9.611403 10.006641 9.159527 37 H 8.325734 9.173666 10.536555 11.145111 10.464826 38 H 10.067706 10.692651 12.078848 12.871384 12.364741 39 H 8.216028 8.306858 9.612560 10.720287 10.656652 40 H 5.950275 6.228699 7.581908 8.567286 8.372385 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970375 4.894575 4.944689 4.015154 45 H 3.456324 4.470865 5.686731 6.108038 5.410791 46 H 3.350520 3.703034 4.814146 5.530181 5.300889 47 H 4.011209 4.738127 5.668112 6.001975 5.446021 48 H 2.670070 3.182449 3.949115 4.294576 3.925168 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862884 4.853649 0.000000 35 H 2.791643 7.124068 4.752221 3.541857 0.000000 36 H 7.798256 8.806743 8.537899 5.323973 5.198299 37 H 9.082749 8.425469 9.242983 5.706001 6.799975 38 H 11.007769 9.174138 10.884081 7.083641 8.937513 39 H 9.486316 7.381460 9.486362 5.055322 8.092461 40 H 7.157382 6.448793 7.553637 2.814721 5.629187 41 H 3.371398 5.128033 4.042778 3.179069 4.515189 42 H 3.388392 7.834747 4.611965 6.934997 6.025909 43 H 2.133653 7.924417 3.976082 6.558098 4.528851 44 H 2.785122 5.162859 2.717446 3.615227 2.595572 45 H 4.093635 4.587898 3.808333 2.507217 3.089920 46 H 4.294078 7.284413 6.152568 2.665223 3.062199 47 H 4.448212 8.523809 6.767994 3.942081 2.518458 48 H 3.120819 7.771648 5.644179 3.757184 2.484917 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879627 10.194096 7.491506 5.571834 42 H 11.068992 12.228253 13.945839 11.707599 9.593813 43 H 9.642437 11.080581 13.085184 11.601551 9.275533 44 H 5.970016 7.005036 8.972214 8.267532 6.075654 45 H 4.825197 5.458134 7.269066 6.604391 4.537493 46 H 5.807191 6.869163 8.447658 6.360185 4.012879 47 H 5.387718 6.975037 8.873097 7.526418 5.129175 48 H 6.709997 8.108901 9.924229 8.078564 5.685004 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941257 4.488308 0.000000 45 H 4.550866 7.162900 6.057594 1.779488 0.000000 46 H 3.532105 6.495050 6.137294 4.755941 4.368278 47 H 4.903760 6.924684 6.030565 4.929586 4.843699 48 H 3.521056 5.198993 4.637174 4.447569 4.747050 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368845 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243713904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000029 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000038 0.000014 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3110 1501. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 -0.000004475 -0.000002161 2 9 -0.000001234 -0.000001894 -0.000000558 3 9 0.000001874 0.000004376 0.000001576 4 8 0.000000642 0.000001211 0.000000466 5 7 -0.000002816 0.000000939 0.000001462 6 7 -0.000003091 0.000002090 0.000001909 7 7 -0.000004203 0.000003222 0.000002851 8 7 0.000000842 -0.000001203 -0.000000966 9 7 0.000001216 0.000001644 0.000000371 10 6 -0.000003802 0.000003261 0.000002700 11 6 -0.000003408 0.000001971 0.000001980 12 6 -0.000002014 -0.000000262 0.000000422 13 6 0.000000052 -0.000000121 0.000000033 14 6 0.000000915 -0.000001597 -0.000001039 15 6 0.000002830 -0.000001217 -0.000001479 16 6 0.000000626 -0.000002269 -0.000001192 17 6 0.000000005 -0.000003889 -0.000001940 18 6 0.000000447 -0.000002270 -0.000001245 19 6 0.000001131 0.000000982 0.000000178 20 6 0.000000619 -0.000001430 -0.000000904 21 6 -0.000000107 -0.000002257 -0.000000995 22 6 -0.000000026 -0.000001425 -0.000000752 23 6 0.000000963 0.000000139 -0.000000225 24 6 0.000001651 0.000000991 -0.000000035 25 6 0.000001560 0.000000166 -0.000000373 26 6 0.000000263 0.000000611 0.000000236 27 6 0.000001016 0.000002261 0.000000786 28 6 0.000001296 0.000002789 0.000000958 29 6 0.000000532 0.000001844 0.000000736 30 6 -0.000000235 0.000000241 0.000000186 31 6 -0.000000398 -0.000000353 -0.000000076 32 1 -0.000004113 0.000004262 0.000003320 33 1 -0.000003568 0.000001318 0.000001690 34 1 0.000000728 0.000000948 0.000000179 35 1 0.000000365 -0.000002441 -0.000001295 36 1 -0.000000242 -0.000004921 -0.000002327 37 1 -0.000000892 -0.000003461 -0.000001409 38 1 -0.000000554 -0.000002073 -0.000000827 39 1 0.000002397 0.000002213 0.000000361 40 1 0.000002092 0.000000791 -0.000000245 41 1 0.000001511 0.000003044 0.000001046 42 1 0.000000700 0.000002329 0.000000930 43 1 -0.000000767 -0.000000590 -0.000000048 44 1 -0.000002694 -0.000001301 0.000000196 45 1 -0.000002188 -0.000000883 0.000000261 46 1 0.000003480 -0.000000189 -0.000001195 47 1 0.000003564 -0.000002311 -0.000002176 48 1 0.000003125 -0.000000809 -0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004921 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000033 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -9.23D-11 DEPred=-4.07D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.89813883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584597D-03 Quartic linear search produced a step of -0.07089. Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58291 0.00000 -0.00000 0.00000 0.00000 2.58291 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -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 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.960255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964104 7.929965 6.648887 2 9 0 -2.037575 10.789928 2.893220 3 9 0 2.327138 9.578282 -0.075646 4 8 0 1.106928 8.410610 4.411574 5 7 0 1.141249 11.148683 5.065994 6 7 0 2.166191 10.869330 5.895508 7 7 0 2.746613 12.497989 4.439402 8 7 0 -0.478317 7.356331 6.487914 9 7 0 3.707258 4.247007 12.059636 10 6 0 3.101855 11.703119 5.483604 11 6 0 1.508001 12.114920 4.202001 12 6 0 -0.087019 10.386189 5.128828 13 6 0 -0.047947 9.169280 4.169090 14 6 0 -1.327983 8.296888 4.356259 15 6 0 -1.292852 7.067506 3.438575 16 6 0 -1.457404 7.851003 5.789336 17 6 0 -2.195841 7.247688 8.025655 18 6 0 -0.874413 7.014077 7.765974 19 6 0 2.936622 4.718667 11.336188 20 6 0 0.109129 6.433435 8.698341 21 6 0 -0.140603 6.390742 10.075614 22 6 0 0.781074 5.827108 10.943560 23 6 0 1.976450 5.303301 10.438312 24 6 0 2.241951 5.350187 9.066002 25 6 0 1.311244 5.912872 8.205218 26 6 0 0.046134 9.669477 2.732556 27 6 0 1.161514 9.374761 1.949900 28 6 0 1.245196 9.874596 0.659129 29 6 0 0.256634 10.669354 0.100954 30 6 0 -0.860711 10.970356 0.873269 31 6 0 -0.943758 10.468653 2.161019 32 1 0 4.072705 11.744281 5.955820 33 1 0 0.845876 12.498916 3.437775 34 1 0 1.017196 8.018949 5.297467 35 1 0 -2.197832 8.911678 4.109453 36 1 0 -2.752750 7.038266 8.926580 37 1 0 -1.053514 6.817924 10.477059 38 1 0 0.588009 5.797016 12.009903 39 1 0 3.171655 4.944609 8.683171 40 1 0 1.506353 5.947801 7.139666 41 1 0 1.959987 8.766597 2.354909 42 1 0 0.366797 11.039880 -0.911007 43 1 0 -1.666947 11.587374 0.494304 44 1 0 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6.238141 9.566613 5.032122 5.925667 18 C 2.540383 6.273254 8.849637 4.138600 5.333643 19 C 8.191569 11.527643 12.418425 8.057823 9.158810 20 C 3.985553 7.568804 9.580839 4.825059 6.040925 21 C 4.699343 8.633546 10.922373 6.141461 7.026908 22 C 6.073927 9.868249 11.742424 7.031892 7.936917 23 C 6.757824 10.155978 11.355253 6.836155 7.982973 24 C 6.292911 9.274070 10.072427 5.684908 7.129808 25 C 4.976891 7.950949 9.112628 4.546667 6.107155 26 C 5.236896 2.371300 3.619019 2.351410 2.971912 27 C 6.417837 3.623081 2.345834 2.644316 3.585701 28 C 7.574760 4.074994 1.341005 4.030287 4.588525 29 C 7.794411 3.615893 2.347044 4.940280 5.065958 30 C 6.857551 2.344731 3.605647 4.789937 4.649579 31 C 5.537842 1.354906 4.061305 3.675030 3.639859 32 H 8.034054 6.901147 6.642074 4.721641 3.120891 33 H 6.760362 3.395802 4.802954 4.210781 2.135760 34 H 4.205354 4.773924 5.746113 0.972757 3.140733 35 H 2.828366 2.243374 6.199579 3.356156 4.131419 36 H 2.455134 7.140579 10.644107 6.096369 6.852946 37 H 4.420621 8.617412 11.419630 6.632817 7.269943 38 H 6.775506 10.720857 12.782138 8.052004 8.784320 39 H 7.120268 9.737934 9.944898 5.875611 7.463045 40 H 4.914756 7.351049 8.118793 3.696952 5.610935 41 H 6.586719 4.512665 2.588674 2.254840 3.700628 42 H 8.827143 4.507285 2.583996 5.982534 6.027948 43 H 7.275860 2.555011 4.507107 5.755972 5.383193 44 H 4.111697 2.295064 6.112472 3.357627 2.080643 45 H 3.526739 3.830497 6.738976 2.718771 2.043214 46 H 4.207065 4.674938 5.559661 2.566788 5.119156 47 H 3.479418 4.404853 6.604563 3.910221 5.938444 48 H 4.615512 3.536443 4.889406 3.290618 5.219329 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436838 6.405719 0.000000 9 N 9.177502 11.272512 7.630925 0.000000 10 C 1.319218 1.359549 5.720213 9.960137 0.000000 11 C 2.202878 1.318052 5.640481 11.335044 2.086254 12 C 2.428616 3.600622 3.343691 10.006109 3.468297 13 C 3.282239 4.354646 2.974719 10.029509 4.250827 14 C 4.603911 5.853076 2.480027 10.054711 5.700594 15 C 5.696961 6.841716 3.169441 10.357558 6.707048 16 C 4.717204 6.410193 1.300509 8.887024 5.976547 17 C 6.056496 8.053244 2.307886 7.753946 7.374176 18 C 5.254226 7.365542 1.381110 6.861773 6.557974 19 C 8.247741 10.398059 6.490365 1.157463 9.113869 20 C 5.636004 7.865984 2.466336 5.387514 6.860066 21 C 6.546170 8.797805 3.730684 4.830941 7.734432 22 C 7.268107 9.521979 4.876204 3.507835 8.350128 23 C 7.187055 9.399129 5.083941 2.596179 8.171496 24 C 6.365432 8.529432 4.251001 3.510837 7.343893 25 C 5.534635 7.720456 2.869710 4.834514 6.643827 26 C 3.992311 4.266895 4.441667 11.393043 4.587090 27 C 4.337157 4.297059 5.230361 11.618152 4.655452 28 C 5.409010 4.840135 6.579278 12.950022 5.483268 29 C 6.104363 5.325977 7.232534 14.005836 6.175506 30 C 5.864744 5.297523 6.688172 13.827674 6.123239 31 C 4.876344 4.788327 5.350253 12.582665 5.378704 32 H 2.098565 2.150842 6.344213 9.674670 1.080385 33 H 3.230979 2.148501 6.123971 12.272652 3.147721 34 H 3.130897 4.877393 2.023064 8.197007 4.237164 35 H 5.105594 6.117029 3.321583 10.946902 6.145495 36 H 6.932563 8.954683 3.349821 7.703173 8.239620 37 H 6.911657 9.119069 4.066203 5.637298 8.128149 38 H 8.099683 10.338042 5.836170 3.483492 9.153910 39 H 6.624526 8.674318 4.894676 3.489131 7.477938 40 H 5.119060 7.192680 2.519455 5.651796 6.197730 41 H 4.123087 4.345938 5.001590 10.847183 4.440242 42 H 7.042410 6.034607 8.308236 15.017969 6.986521 43 H 6.661946 5.989368 7.432222 14.714618 6.902751 44 H 3.259393 3.979993 4.039789 10.911160 4.128403 45 H 2.504563 4.191965 2.723106 9.139625 3.742410 46 H 5.560757 6.838825 2.974251 9.622532 6.552439 47 H 6.609011 7.846259 3.468882 10.533201 7.683284 48 H 6.028143 6.827832 4.174200 11.317427 6.888932 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758568 2.549908 1.560319 0.000000 15 C 5.822713 3.914670 2.549685 1.534522 0.000000 16 C 5.430861 2.956585 2.519846 1.506410 2.483348 17 C 7.213094 4.763290 4.814464 3.913881 4.678585 18 C 6.663062 4.352662 4.273818 3.671169 4.347910 19 C 10.375073 8.932779 8.948905 8.928042 9.261630 20 C 7.379240 5.329556 5.293736 4.938767 5.480213 21 C 8.365610 6.359022 6.528084 6.144451 6.770226 22 C 9.247357 7.439752 7.599397 7.344417 7.884450 23 C 9.247117 7.634415 7.638529 7.541367 7.924461 24 C 8.364138 6.803438 6.618826 6.603723 6.863815 25 C 7.384434 5.606237 5.361150 5.240566 5.552962 26 C 3.205700 2.504700 1.524033 2.531523 3.010249 27 C 3.563774 3.561938 2.535709 3.626289 3.682865 28 C 4.200007 4.691986 3.806509 4.772754 4.695398 29 C 4.524839 5.047553 4.346576 5.123205 5.149168 30 C 4.242791 4.364588 3.842772 4.415540 4.690392 31 C 3.589837 3.090095 2.554055 3.111796 3.649906 32 H 3.129051 4.453272 5.177142 6.603828 7.549699 33 H 1.081621 2.862441 3.524232 4.819369 5.837326 34 H 4.268245 2.617548 1.931586 2.542240 3.114008 35 H 4.899237 2.769267 2.166085 1.093398 2.161026 36 H 8.139291 5.721681 5.872895 4.949941 5.678939 37 H 8.602085 6.501554 6.806652 6.302924 7.046973 38 H 10.085913 8.298517 8.558911 8.276391 8.866761 39 H 8.617539 7.270702 6.970696 7.085667 7.207240 40 H 6.831049 5.126558 4.649527 4.615086 4.773611 41 H 3.850624 3.808928 2.735910 3.877728 3.826513 42 H 5.347982 6.092033 5.429414 6.175789 6.119890 43 H 4.909747 5.041609 4.687472 5.084967 5.407206 44 H 2.750824 1.091679 2.187205 2.820510 4.242221 45 H 3.314890 1.091709 2.179466 2.760033 4.183185 46 H 5.977173 4.191802 2.764457 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171483 1.092275 48 H 5.787794 4.240589 2.809012 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756811 2.486501 3.724373 1.399728 26 C 3.861525 6.237661 5.764881 10.338662 6.787232 27 C 4.890996 7.260239 6.598829 10.626977 7.436422 28 C 6.141498 8.544419 7.948745 11.976816 8.818229 29 C 6.575616 8.973479 8.566963 12.993210 9.585397 30 C 5.852702 8.172971 7.947434 12.766207 9.097032 31 C 4.503399 6.807076 6.584407 11.502322 7.754233 32 H 6.765164 7.987380 7.079934 8.921788 7.171920 33 H 5.695440 7.607633 7.195565 11.282217 8.062655 34 H 2.528594 4.285028 3.268253 7.144383 3.860620 35 H 2.120205 4.255056 4.326947 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817170 2.738428 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772191 4.022552 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354901 9.899643 7.007742 42 H 7.641416 10.040506 9.645604 14.019826 10.659516 43 H 6.483960 8.708263 8.626722 13.635191 9.850063 44 H 3.354159 5.081505 4.947940 9.821609 6.066611 45 H 2.562930 3.917186 3.497391 8.054378 4.422380 46 H 2.755909 4.794816 4.180305 8.563267 5.076309 47 H 2.696841 4.495089 4.398516 9.429345 5.584009 48 H 3.437352 5.711766 5.402540 10.237513 6.526006 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095302 9.064673 7.974360 6.757412 27 C 8.753691 9.675562 9.449553 8.246421 7.150951 28 C 10.135475 11.061966 10.819607 9.598923 8.523091 29 C 10.860855 11.886316 11.773414 10.611650 9.455973 30 C 10.304104 11.426251 11.474103 10.408347 9.168043 31 C 8.939531 10.082262 10.184403 9.166583 7.897628 32 H 7.961473 8.409835 8.122392 7.342298 6.833066 33 H 9.074350 10.042610 10.102603 9.204906 8.143774 34 H 5.179020 6.061212 5.892640 4.777466 3.602366 35 H 6.795762 8.068052 8.396396 7.547402 6.171041 36 H 2.926239 4.245353 5.259351 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346643 9.153980 8.794094 7.535923 6.541462 42 H 11.940593 12.956673 12.818205 11.637419 10.501607 43 H 11.006189 12.180329 12.314512 11.298495 10.026355 44 H 7.009805 8.170425 8.493609 7.737360 6.503356 45 H 5.354452 6.448474 6.740297 6.029098 4.845211 46 H 6.433691 7.419178 7.289153 6.131972 4.900338 47 H 6.785127 7.937603 8.078422 7.110109 5.798154 48 H 7.830416 8.931617 8.923118 7.811576 6.529189 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489723 6.288519 7.070879 7.125298 33 H 3.023681 3.474729 3.842836 3.850829 3.438841 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739615 4.020364 4.968540 5.018157 4.061889 36 H 7.288549 8.333950 9.611403 10.006641 9.159528 37 H 8.325737 9.173669 10.536558 11.145113 10.464829 38 H 10.067709 10.692654 12.078851 12.871386 12.364743 39 H 8.216025 8.306856 9.612557 10.720285 10.656649 40 H 5.950271 6.228695 7.581905 8.567283 8.372382 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970376 4.894577 4.944690 4.015156 45 H 3.456324 4.470865 5.686730 6.108038 5.410791 46 H 3.350522 3.703037 4.814149 5.530183 5.300890 47 H 4.011207 4.738127 5.668112 6.001973 5.446018 48 H 2.670068 3.182448 3.949114 4.294574 3.925167 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862887 4.853649 0.000000 35 H 2.791643 7.124068 4.752220 3.541856 0.000000 36 H 7.798257 8.806749 8.537903 5.323973 5.198299 37 H 9.082752 8.425480 9.242990 5.706003 6.799975 38 H 11.007771 9.174148 10.884087 7.083643 8.937513 39 H 9.486314 7.381455 9.486357 5.055319 8.092461 40 H 7.157379 6.448786 7.553630 2.814716 5.629187 41 H 3.371398 5.128035 4.042777 3.179069 4.515189 42 H 3.388392 7.834746 4.611964 6.934997 6.025910 43 H 2.133653 7.924417 3.976080 6.558098 4.528851 44 H 2.785123 5.162859 2.717447 3.615226 2.595571 45 H 4.093636 4.587897 3.808334 2.507216 3.089920 46 H 4.294079 7.284418 6.152569 2.665225 3.062199 47 H 4.448209 8.523812 6.767992 3.942083 2.518457 48 H 3.120818 7.771649 5.644177 3.757183 2.484918 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879630 10.194099 7.491504 5.571830 42 H 11.068992 12.228255 13.945841 11.707596 9.593810 43 H 9.642438 11.080584 13.085186 11.601549 9.275529 44 H 5.970018 7.005040 8.972217 8.267527 6.075648 45 H 4.825201 5.458140 7.269069 6.604385 4.537485 46 H 5.807186 6.869161 8.447656 6.360188 4.012882 47 H 5.387716 6.975037 8.873098 7.526425 5.129183 48 H 6.709996 8.108901 9.924228 8.078565 5.685005 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462862 5.941258 4.488309 0.000000 45 H 4.550865 7.162900 6.057595 1.779488 0.000000 46 H 3.532108 6.495052 6.137295 4.755942 4.368279 47 H 4.903761 6.924682 6.030562 4.929585 4.843700 48 H 3.521055 5.198992 4.637173 4.447569 4.747050 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368844 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242496233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2596 2479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000004382 -0.000002168 2 9 -0.000001267 -0.000001886 -0.000000538 3 9 0.000001891 0.000004386 0.000001575 4 8 0.000000710 0.000001227 0.000000456 5 7 -0.000002881 0.000001024 0.000001477 6 7 -0.000002986 0.000002007 0.000001848 7 7 -0.000004161 0.000003242 0.000002911 8 7 0.000000700 -0.000001252 -0.000000995 9 7 0.000001248 0.000001639 0.000000403 10 6 -0.000003831 0.000003262 0.000002746 11 6 -0.000003488 0.000001877 0.000001899 12 6 -0.000002006 -0.000000340 0.000000438 13 6 -0.000000007 -0.000000072 0.000000061 14 6 0.000000900 -0.000001622 -0.000001017 15 6 0.000002846 -0.000001191 -0.000001440 16 6 0.000000602 -0.000002304 -0.000001275 17 6 -0.000000040 -0.000003926 -0.000001871 18 6 0.000000522 -0.000002263 -0.000001260 19 6 0.000001007 0.000001039 0.000000046 20 6 0.000000612 -0.000001448 -0.000000845 21 6 -0.000000110 -0.000002227 -0.000000998 22 6 0.000000075 -0.000001430 -0.000000757 23 6 0.000001011 0.000000115 -0.000000152 24 6 0.000001622 0.000000952 0.000000021 25 6 0.000001557 0.000000122 -0.000000388 26 6 0.000000329 0.000000611 0.000000269 27 6 0.000001068 0.000002257 0.000000745 28 6 0.000001207 0.000002787 0.000001003 29 6 0.000000607 0.000001823 0.000000718 30 6 -0.000000225 0.000000248 0.000000119 31 6 -0.000000416 -0.000000331 -0.000000030 32 1 -0.000004120 0.000004264 0.000003323 33 1 -0.000003568 0.000001338 0.000001678 34 1 0.000000733 0.000000941 0.000000181 35 1 0.000000369 -0.000002436 -0.000001310 36 1 -0.000000253 -0.000004913 -0.000002285 37 1 -0.000000877 -0.000003427 -0.000001411 38 1 -0.000000553 -0.000002030 -0.000000843 39 1 0.000002362 0.000002197 0.000000348 40 1 0.000002074 0.000000772 -0.000000246 41 1 0.000001489 0.000003063 0.000001036 42 1 0.000000696 0.000002329 0.000000936 43 1 -0.000000788 -0.000000584 -0.000000053 44 1 -0.000002686 -0.000001288 0.000000159 45 1 -0.000002209 -0.000000862 0.000000245 46 1 0.000003483 -0.000000176 -0.000001214 47 1 0.000003577 -0.000002323 -0.000002170 48 1 0.000003110 -0.000000813 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000045 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 4.32D-11 DEPred=-2.96D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.63533216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 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R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.511285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964107 7.929963 6.648888 2 9 0 -2.037577 10.789922 2.893215 3 9 0 2.327150 9.578287 -0.075636 4 8 0 1.106924 8.410607 4.411576 5 7 0 1.141246 11.148681 5.065996 6 7 0 2.166189 10.869326 5.895506 7 7 0 2.746608 12.497993 4.439407 8 7 0 -0.478320 7.356327 6.487912 9 7 0 3.707265 4.247012 12.059630 10 6 0 3.101852 11.703118 5.483605 11 6 0 1.507996 12.114922 4.202006 12 6 0 -0.087022 10.386188 5.128828 13 6 0 -0.047949 9.169278 4.169091 14 6 0 -1.327986 8.296887 4.356259 15 6 0 -1.292858 7.067508 3.438572 16 6 0 -1.457408 7.850999 5.789335 17 6 0 -2.195843 7.247686 8.025656 18 6 0 -0.874415 7.014075 7.765973 19 6 0 2.936627 4.718671 11.336184 20 6 0 0.109129 6.433434 8.698339 21 6 0 -0.140597 6.390753 10.075614 22 6 0 0.781082 5.827121 10.943559 23 6 0 1.976453 5.303303 10.438309 24 6 0 2.241947 5.350177 9.065997 25 6 0 1.311238 5.912860 8.205213 26 6 0 0.046135 9.669475 2.732558 27 6 0 1.161519 9.374762 1.949905 28 6 0 1.245204 9.874598 0.659135 29 6 0 0.256643 10.669354 0.100956 30 6 0 -0.860706 10.970353 0.873268 31 6 0 -0.943757 10.468649 2.161017 32 1 0 4.072702 11.744280 5.955821 33 1 0 0.845870 12.498920 3.437782 34 1 0 1.017194 8.018948 5.297471 35 1 0 -2.197835 8.911679 4.109455 36 1 0 -2.752750 7.038265 8.926581 37 1 0 -1.053503 6.817944 10.477060 38 1 0 0.588023 5.797038 12.009904 39 1 0 3.171647 4.944591 8.683164 40 1 0 1.506341 5.947781 7.139660 41 1 0 1.959992 8.766600 2.354918 42 1 0 0.366808 11.039880 -0.911004 43 1 0 -1.666942 11.587369 0.494301 44 1 0 -0.928752 11.038037 4.887275 45 1 0 -0.183403 10.043595 6.160899 46 1 0 -0.398644 6.477192 3.647669 47 1 0 -2.175063 6.444793 3.602903 48 1 0 -1.273710 7.373805 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810707 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670105 4.225452 4.794528 0.000000 5 N 5.451570 3.867118 5.505351 2.815403 0.000000 6 N 5.960485 5.166402 6.111238 3.060946 1.347826 7 N 7.639435 5.310051 5.393166 4.404096 2.188708 8 N 2.556190 5.209866 7.475824 2.817034 4.361971 9 N 9.345987 12.642628 13.326361 9.087905 10.155216 10 C 7.238124 5.827330 6.001686 3.996200 2.079849 11 C 6.595515 4.004953 5.040214 3.731854 1.347073 12 C 4.076915 2.994266 5.793736 2.417205 1.447061 13 C 4.023589 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438192 3.838432 15 C 3.720622 3.835151 5.635435 2.917123 5.022882 16 C 1.736436 4.166698 7.190569 2.964318 4.260390 17 C 1.717912 6.238143 9.566614 5.032120 5.925666 18 C 2.540383 6.273255 8.849634 4.138596 5.333642 19 C 8.191569 11.527641 12.418412 8.057815 9.158803 20 C 3.985552 7.568804 9.580833 4.825054 6.040922 21 C 4.699343 8.633543 10.922363 6.141452 7.026897 22 C 6.073927 9.868246 11.742412 7.031883 7.936906 23 C 6.757824 10.155977 11.355242 6.836148 7.982967 24 C 6.292910 9.274071 10.072420 5.684905 7.129811 25 C 4.976890 7.950951 9.112623 4.546665 6.107160 26 C 5.236898 2.371301 3.619019 2.351410 2.971910 27 C 6.417840 3.623081 2.345834 2.644315 3.585696 28 C 7.574763 4.074994 1.341005 4.030286 4.588520 29 C 7.794414 3.615894 2.347043 4.940280 5.065954 30 C 6.857554 2.344732 3.605647 4.789937 4.649578 31 C 5.537845 1.354906 4.061304 3.675030 3.639860 32 H 8.034055 6.901149 6.642060 4.721643 3.120891 33 H 6.760362 3.395806 4.802957 4.210788 2.135761 34 H 4.205354 4.773925 5.746112 0.972757 3.140732 35 H 2.828367 2.243372 6.199584 3.356156 4.131417 36 H 2.455135 7.140582 10.644107 6.096366 6.852945 37 H 4.420622 8.617408 11.419619 6.632806 7.269926 38 H 6.775507 10.720853 12.782124 8.051992 8.784304 39 H 7.120266 9.737936 9.944892 5.875611 7.463053 40 H 4.914755 7.351053 8.118793 3.696956 5.610949 41 H 6.586721 4.512665 2.588674 2.254839 3.700621 42 H 8.827148 4.507286 2.583996 5.982534 6.027944 43 H 7.275864 2.555011 4.507107 5.755971 5.383193 44 H 4.111700 2.295066 6.112467 3.357627 2.080643 45 H 3.526739 3.830499 6.738973 2.718773 2.043214 46 H 4.207072 4.674927 5.559654 2.566785 5.119153 47 H 3.479417 4.404850 6.604571 3.910220 5.938444 48 H 4.615511 3.536430 4.889419 3.290628 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436839 6.405721 0.000000 9 N 9.177493 11.272504 7.630924 0.000000 10 C 1.319218 1.359549 5.720215 9.960128 0.000000 11 C 2.202878 1.318052 5.640483 11.335036 2.086254 12 C 2.428617 3.600622 3.343693 10.006104 3.468298 13 C 3.282237 4.354648 2.974717 10.029503 4.250827 14 C 4.603910 5.853078 2.480026 10.054709 5.700595 15 C 5.696960 6.841719 3.169442 10.357561 6.707050 16 C 4.717205 6.410195 1.300509 8.887023 5.976549 17 C 6.056496 8.053243 2.307887 7.753946 7.374176 18 C 5.254225 7.365541 1.381110 6.861772 6.557974 19 C 8.247733 10.398052 6.490364 1.157463 9.113862 20 C 5.636002 7.865982 2.466336 5.387514 6.860064 21 C 6.546158 8.797793 3.730682 4.830941 7.734419 22 C 7.268094 9.521965 4.876203 3.507835 8.350114 23 C 7.187049 9.399124 5.083941 2.596179 8.171490 24 C 6.365435 8.529437 4.251002 3.510836 7.343898 25 C 5.534640 7.720463 2.869711 4.834514 6.643834 26 C 3.992307 4.266896 4.441666 11.393036 4.587087 27 C 4.337148 4.297057 5.230359 11.618140 4.655445 28 C 5.409000 4.840131 6.579276 12.950010 5.483260 29 C 6.104356 5.325974 7.232532 14.005826 6.175499 30 C 5.864740 5.297522 6.688171 13.827667 6.123236 31 C 4.876342 4.788328 5.350252 12.582659 5.378703 32 H 2.098565 2.150842 6.344215 9.674661 1.080385 33 H 3.230979 2.148501 6.123973 12.272646 3.147721 34 H 3.130893 4.877395 2.023062 8.196999 4.237163 35 H 5.105592 6.117028 3.321582 10.946900 6.145494 36 H 6.932562 8.954681 3.349821 7.703174 8.239618 37 H 6.911639 9.119049 4.066201 5.637298 8.128130 38 H 8.099665 10.338022 5.836168 3.483493 9.153889 39 H 6.624535 8.674330 4.894676 3.489130 7.477950 40 H 5.119075 7.192698 2.519456 5.651795 6.197748 41 H 4.123074 4.345935 5.001588 10.847169 4.440233 42 H 7.042403 6.034603 8.308235 15.017958 6.986513 43 H 6.661944 5.989368 7.432222 14.714612 6.902750 44 H 3.259395 3.979991 4.039792 10.911157 4.128403 45 H 2.504566 4.191965 2.723109 9.139623 3.742412 46 H 5.560754 6.838823 2.974258 9.622541 6.552438 47 H 6.609009 7.846261 3.468877 10.533198 7.683285 48 H 6.028147 6.827840 4.174203 11.317434 6.888939 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758569 2.549908 1.560319 0.000000 15 C 5.822715 3.914670 2.549685 1.534522 0.000000 16 C 5.430863 2.956587 2.519846 1.506410 2.483349 17 C 7.213093 4.763290 4.814463 3.913882 4.678588 18 C 6.663061 4.352662 4.273816 3.671169 4.347913 19 C 10.375067 8.932774 8.948900 8.928040 9.261633 20 C 7.379238 5.329554 5.293732 4.938767 5.480216 21 C 8.365599 6.359014 6.528077 6.144449 6.770231 22 C 9.247345 7.439744 7.599390 7.344415 7.884454 23 C 9.247112 7.634411 7.638524 7.541366 7.924464 24 C 8.364142 6.803441 6.618825 6.603723 6.863817 25 C 7.384440 5.606241 5.361150 5.240567 5.552963 26 C 3.205702 2.504699 1.524033 2.531524 3.010248 27 C 3.563774 3.561936 2.535709 3.626291 3.682868 28 C 4.200006 4.691983 3.806509 4.772757 4.695400 29 C 4.524838 5.047552 4.346576 5.123207 5.149168 30 C 4.242792 4.364588 3.842772 4.415541 4.690388 31 C 3.589839 3.090096 2.554055 3.111795 3.649901 32 H 3.129051 4.453273 5.177142 6.603829 7.549700 33 H 1.081621 2.862440 3.524237 4.819371 5.837328 34 H 4.268247 2.617547 1.931586 2.542243 3.114014 35 H 4.899236 2.769265 2.166085 1.093398 2.161026 36 H 8.139289 5.721680 5.872894 4.949942 5.678942 37 H 8.602067 6.501541 6.806642 6.302922 7.046977 38 H 10.085895 8.298505 8.558902 8.276389 8.866766 39 H 8.617549 7.270708 6.970697 7.085668 7.207241 40 H 6.831065 5.126569 4.649531 4.615088 4.773611 41 H 3.850623 3.808925 2.735909 3.877731 3.826520 42 H 5.347980 6.092031 5.429414 6.175791 6.119889 43 H 4.909748 5.041610 4.687472 5.084966 5.407200 44 H 2.750821 1.091680 2.187204 2.820509 4.242218 45 H 3.314889 1.091709 2.179467 2.760033 4.183186 46 H 5.977171 4.191800 2.764453 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171483 1.092275 48 H 5.787800 4.240591 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738640 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724372 1.399728 26 C 3.861526 6.237661 5.764879 10.338655 6.787229 27 C 4.890997 7.260239 6.598826 10.626966 7.436417 28 C 6.141499 8.544419 7.948743 11.976805 8.818224 29 C 6.575617 8.973481 8.566962 12.993201 9.585394 30 C 5.852703 8.172973 7.947434 12.766200 9.097030 31 C 4.503400 6.807078 6.584407 11.502317 7.754231 32 H 6.765166 7.987380 7.079934 8.921780 7.171918 33 H 5.695442 7.607632 7.195565 11.282211 8.062654 34 H 2.528594 4.285025 3.268250 7.144376 3.860615 35 H 2.120205 4.255056 4.326946 9.806611 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817168 2.738431 2.724066 4.589790 2.159493 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636228 2.672974 3.405275 40 H 3.772191 4.022550 2.682769 4.600787 2.148847 41 H 4.930737 7.192728 6.354897 9.899631 7.007735 42 H 7.641417 10.040508 9.645603 14.019816 10.659513 43 H 6.483961 8.708266 8.626722 13.635186 9.850062 44 H 3.354161 5.081507 4.947941 9.821607 6.066612 45 H 2.562933 3.917185 3.497392 8.054376 4.422380 46 H 2.755914 4.794826 4.180314 8.563276 5.076319 47 H 2.696837 4.495087 4.398513 9.429343 5.584006 48 H 3.437352 5.711767 5.402544 10.237520 6.526010 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043964 9.095294 9.064667 7.974358 6.757411 27 C 8.753682 9.675552 9.449545 8.246416 7.150948 28 C 10.135467 11.061955 10.819598 9.598917 8.523088 29 C 10.860848 11.886307 11.773407 10.611646 9.455971 30 C 10.304099 11.426245 11.474098 10.408345 9.168042 31 C 8.939527 10.082256 10.184399 9.166581 7.897628 32 H 7.961459 8.409820 8.122386 7.342304 6.833075 33 H 9.074340 10.042599 10.102599 9.204910 8.143781 34 H 5.179010 6.061202 5.892633 4.777463 3.602366 35 H 6.795759 8.068050 8.396395 7.547402 6.171041 36 H 2.926242 4.245355 5.259351 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346632 9.153968 8.794084 7.535916 6.541458 42 H 11.940586 12.956664 12.818197 11.637414 10.501605 43 H 11.006185 12.180324 12.314508 11.298494 10.026355 44 H 7.009800 8.170420 8.493607 7.737364 6.503361 45 H 5.354445 6.448467 6.740296 6.029104 4.845219 46 H 6.433703 7.419189 7.289163 6.131979 4.900345 47 H 6.785127 7.937603 8.078419 7.110103 5.798147 48 H 7.830421 8.931623 8.923125 7.811582 6.529195 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559450 5.489714 6.288508 7.070871 7.125294 33 H 3.023686 3.474734 3.842839 3.850832 3.438844 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739617 4.020368 4.968545 5.018161 4.061891 36 H 7.288550 8.333950 9.611404 10.006643 9.159531 37 H 8.325728 9.173658 10.536548 11.145105 10.464822 38 H 10.067699 10.692641 12.078838 12.871375 12.364735 39 H 8.216025 8.306852 9.612553 10.720282 10.656648 40 H 5.950274 6.228696 7.581905 8.567284 8.372384 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350512 3.703029 4.814140 5.530172 5.300877 47 H 4.011210 4.738133 5.668118 6.001979 5.446021 48 H 2.670072 3.182460 3.949124 4.294576 3.925162 31 32 33 34 35 31 C 0.000000 32 H 6.418148 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862886 4.853653 0.000000 35 H 2.791644 7.124067 4.752219 3.541858 0.000000 36 H 7.798260 8.806747 8.537901 5.323970 5.198300 37 H 9.082745 8.425460 9.242973 5.705992 6.799972 38 H 11.007764 9.174127 10.884071 7.083631 8.937510 39 H 9.486314 7.381468 9.486367 5.055320 8.092461 40 H 7.157382 6.448806 7.553645 2.814723 5.629188 41 H 3.371398 5.128024 4.042781 3.179067 4.515194 42 H 3.388392 7.834737 4.611966 6.934997 6.025914 43 H 2.133653 7.924414 3.976083 6.558098 4.528852 44 H 2.785123 5.162859 2.717443 3.615226 2.595568 45 H 4.093637 4.587899 3.808332 2.507217 3.089917 46 H 4.294067 7.284417 6.152567 2.665231 3.062199 47 H 4.448210 8.523812 6.767996 3.942084 2.518461 48 H 3.120812 7.771656 5.644183 3.757195 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712567 2.467076 0.000000 39 H 6.288179 4.957762 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482345 0.000000 41 H 8.269452 8.879617 10.194084 7.491499 5.571831 42 H 11.068995 12.228247 13.945830 11.707592 9.593810 43 H 9.642442 11.080578 13.085179 11.601548 9.275532 44 H 5.970020 7.005030 8.972208 8.267534 6.075659 45 H 4.825200 5.458127 7.269058 6.604394 4.537500 46 H 5.807197 6.869173 8.447668 6.360193 4.012885 47 H 5.387716 6.975039 8.873099 7.526417 5.129172 48 H 6.709998 8.108904 9.924234 8.078572 5.685010 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532105 6.495040 6.137281 4.755938 4.368282 47 H 4.903768 6.924688 6.030563 4.929584 4.843700 48 H 3.521073 5.198994 4.637164 4.447565 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723251 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244832255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000016 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1281 224. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000004395 -0.000002098 2 9 -0.000001074 -0.000001931 -0.000000615 3 9 0.000002093 0.000004305 0.000001459 4 8 0.000000756 0.000001367 0.000000310 5 7 -0.000002847 0.000001107 0.000001198 6 7 -0.000003196 0.000002120 0.000002088 7 7 -0.000004155 0.000003331 0.000002725 8 7 0.000001013 -0.000001336 -0.000000616 9 7 0.000001287 0.000001585 0.000000500 10 6 -0.000003700 0.000003178 0.000002705 11 6 -0.000003545 0.000001849 0.000001999 12 6 -0.000002147 -0.000000355 0.000000444 13 6 0.000000092 -0.000000073 -0.000000066 14 6 0.000000809 -0.000001602 -0.000001177 15 6 0.000002880 -0.000001198 -0.000001598 16 6 0.000000621 -0.000002088 -0.000001303 17 6 0.000000184 -0.000003926 -0.000002043 18 6 0.000000326 -0.000002293 -0.000001198 19 6 0.000001171 0.000000966 0.000000091 20 6 0.000000586 -0.000001410 -0.000000979 21 6 -0.000000206 -0.000002167 -0.000001044 22 6 0.000000045 -0.000001502 -0.000000614 23 6 0.000000852 0.000000206 -0.000000247 24 6 0.000001809 0.000000935 -0.000000027 25 6 0.000001457 0.000000206 -0.000000370 26 6 0.000000028 0.000000705 0.000000182 27 6 0.000000916 0.000002285 0.000000889 28 6 0.000001176 0.000002848 0.000001006 29 6 0.000000392 0.000001854 0.000000791 30 6 -0.000000308 0.000000201 0.000000322 31 6 -0.000000320 -0.000000319 -0.000000066 32 1 -0.000004099 0.000004253 0.000003336 33 1 -0.000003507 0.000001279 0.000001838 34 1 0.000000642 0.000000814 0.000000336 35 1 0.000000376 -0.000002473 -0.000001294 36 1 -0.000000229 -0.000004902 -0.000002384 37 1 -0.000000882 -0.000003482 -0.000001442 38 1 -0.000000565 -0.000002071 -0.000000849 39 1 0.000002372 0.000002222 0.000000359 40 1 0.000002092 0.000000792 -0.000000250 41 1 0.000001559 0.000002997 0.000001020 42 1 0.000000720 0.000002341 0.000000881 43 1 -0.000000701 -0.000000610 -0.000000065 44 1 -0.000002583 -0.000001332 0.000000242 45 1 -0.000002190 -0.000000909 0.000000219 46 1 0.000003524 -0.000000256 -0.000001130 47 1 0.000003528 -0.000002335 -0.000002192 48 1 0.000003100 -0.000000783 -0.000001272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000055 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.32D-11 DEPred=-6.51D-12 R=-3.56D+00 Trust test=-3.56D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.66344792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13176 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 -0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00001 -0.00001 3.12138 D3 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16887 0.00000 0.00000 -0.00000 -0.00000 1.16887 D6 -0.95555 -0.00000 0.00000 -0.00000 -0.00000 -0.95555 D7 -3.05164 0.00000 0.00000 -0.00000 -0.00000 -3.05165 D8 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 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0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.148917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964114 7.929938 6.648880 2 9 0 -2.037572 10.789932 2.893221 3 9 0 2.327139 9.578276 -0.075644 4 8 0 1.106922 8.410603 4.411574 5 7 0 1.141257 11.148677 5.065993 6 7 0 2.166197 10.869324 5.895507 7 7 0 2.746623 12.497982 4.439400 8 7 0 -0.478318 7.356338 6.487917 9 7 0 3.707266 4.247028 12.059641 10 6 0 3.101863 11.703110 5.483602 11 6 0 1.508010 12.114913 4.202000 12 6 0 -0.087014 10.386188 5.128829 13 6 0 -0.047948 9.169279 4.169091 14 6 0 -1.327989 8.296893 4.356261 15 6 0 -1.292871 7.067517 3.438570 16 6 0 -1.457408 7.851002 5.789336 17 6 0 -2.195849 7.247662 8.025648 18 6 0 -0.874416 7.014071 7.765972 19 6 0 2.936628 4.718684 11.336192 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140608 6.390734 10.075612 22 6 0 0.781071 5.827106 10.943560 23 6 0 1.976454 5.303312 10.438314 24 6 0 2.241961 5.350207 9.066006 25 6 0 1.311252 5.912886 8.205220 26 6 0 0.046134 9.669476 2.732558 27 6 0 1.161513 9.374757 1.949902 28 6 0 1.245198 9.874593 0.659131 29 6 0 0.256638 10.669354 0.100956 30 6 0 -0.860706 10.970359 0.873271 31 6 0 -0.943755 10.468655 2.161021 32 1 0 4.072713 11.744271 5.955819 33 1 0 0.845886 12.498909 3.437773 34 1 0 1.017192 8.018948 5.297469 35 1 0 -2.197835 8.911691 4.109463 36 1 0 -2.752759 7.038226 8.926568 37 1 0 -1.053525 6.817905 10.477055 38 1 0 0.588002 5.797006 12.009902 39 1 0 3.171670 4.944640 8.683176 40 1 0 1.506364 5.947821 7.139669 41 1 0 1.959984 8.766590 2.354911 42 1 0 0.366802 11.039880 -0.911004 43 1 0 -1.666941 11.587379 0.494306 44 1 0 -0.928743 11.038040 4.887281 45 1 0 -0.183392 10.043593 6.160899 46 1 0 -0.398658 6.477197 3.647658 47 1 0 -2.175077 6.444803 3.602906 48 1 0 -1.273732 7.373818 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810720 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670109 4.225452 4.794529 0.000000 5 N 5.451595 3.867115 5.505352 2.815403 0.000000 6 N 5.960508 5.166400 6.111247 3.060953 1.347826 7 N 7.639460 5.310049 5.393169 4.404096 2.188708 8 N 2.556190 5.209863 7.475822 2.817031 4.361963 9 N 9.345987 12.642627 13.326368 9.087909 10.155210 10 C 7.238148 5.827328 6.001694 3.996203 2.079849 11 C 6.595540 4.004950 5.040212 3.731851 1.347073 12 C 4.076938 2.994265 5.793738 2.417204 1.447061 13 C 4.023599 2.865827 4.881198 1.402894 2.477228 14 C 2.840363 2.976447 5.885889 2.438193 3.838432 15 C 3.720607 3.835148 5.635431 2.917126 5.022883 16 C 1.736436 4.166700 7.190568 2.964317 4.260393 17 C 1.717912 6.238151 9.566614 5.032123 5.925685 18 C 2.540383 6.273258 8.849635 4.138598 5.333647 19 C 8.191569 11.527639 12.418417 8.057817 9.158797 20 C 3.985553 7.568804 9.580834 4.825055 6.040922 21 C 4.699343 8.633548 10.922371 6.141460 7.026911 22 C 6.073927 9.868249 11.742421 7.031890 7.936917 23 C 6.757824 10.155975 11.355246 6.836150 7.982962 24 C 6.292911 9.274065 10.072417 5.684899 7.129790 25 C 4.976891 7.950945 9.112618 4.546657 6.107140 26 C 5.236905 2.371300 3.619019 2.351410 2.971910 27 C 6.417843 3.623081 2.345834 2.644315 3.585697 28 C 7.574766 4.074994 1.341005 4.030286 4.588521 29 C 7.794418 3.615893 2.347044 4.940280 5.065954 30 C 6.857561 2.344731 3.605648 4.789937 4.649577 31 C 5.537853 1.354906 4.061305 3.675030 3.639858 32 H 8.034078 6.901148 6.642071 4.721647 3.120891 33 H 6.760386 3.395801 4.802948 4.210781 2.135760 34 H 4.205358 4.773924 5.746113 0.972757 3.140729 35 H 2.828367 2.243372 6.199585 3.356156 4.131415 36 H 2.455134 7.140593 10.644108 6.096370 6.852970 37 H 4.420621 8.617417 11.419632 6.632819 7.269955 38 H 6.775506 10.720859 12.782136 8.052003 8.784324 39 H 7.120268 9.737927 9.944885 5.875600 7.463020 40 H 4.914757 7.351043 8.118781 3.696938 5.610912 41 H 6.586722 4.512665 2.588674 2.254840 3.700623 42 H 8.827151 4.507285 2.583996 5.982534 6.027944 43 H 7.275872 2.555011 4.507107 5.755971 5.383191 44 H 4.111723 2.295067 6.112471 3.357627 2.080643 45 H 3.526767 3.830499 6.738973 2.718770 2.043214 46 H 4.207060 4.674922 5.559643 2.566787 5.119153 47 H 3.479391 4.404851 6.604569 3.910221 5.938444 48 H 4.615495 3.536423 4.889420 3.290635 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436832 6.405713 0.000000 9 N 9.177486 11.272495 7.630926 0.000000 10 C 1.319218 1.359549 5.720207 9.960119 0.000000 11 C 2.202878 1.318052 5.640475 11.335029 2.086254 12 C 2.428616 3.600623 3.343685 10.006099 3.468297 13 C 3.282241 4.354648 2.974714 10.029505 4.250829 14 C 4.603913 5.853078 2.480028 10.054713 5.700596 15 C 5.696967 6.841719 3.169453 10.357577 6.707054 16 C 4.717209 6.410197 1.300509 8.887025 5.976551 17 C 6.056515 8.053264 2.307886 7.753945 7.374196 18 C 5.254231 7.365547 1.381110 6.861773 6.557979 19 C 8.247726 10.398043 6.490366 1.157463 9.113853 20 C 5.636002 7.865982 2.466337 5.387514 6.860064 21 C 6.546174 8.797810 3.730683 4.830940 7.734437 22 C 7.268107 9.521978 4.876204 3.507834 8.350128 23 C 7.187043 9.399117 5.083942 2.596179 8.171483 24 C 6.365411 8.529411 4.251003 3.510837 7.343870 25 C 5.534617 7.720439 2.869712 4.834514 6.643808 26 C 3.992312 4.266896 4.441664 11.393038 4.587090 27 C 4.337156 4.297058 5.230358 11.618145 4.655451 28 C 5.409007 4.840132 6.579274 12.950015 5.483265 29 C 6.104361 5.325974 7.232531 14.005829 6.175503 30 C 5.864742 5.297521 6.688169 13.827669 6.123237 31 C 4.876344 4.788327 5.350250 12.582660 5.378704 32 H 2.098565 2.150842 6.344208 9.674650 1.080385 33 H 3.230979 2.148501 6.123964 12.272638 3.147721 34 H 3.130896 4.877393 2.023059 8.197002 4.237163 35 H 5.105591 6.117026 3.321581 10.946901 6.145493 36 H 6.932587 8.954708 3.349821 7.703172 8.239645 37 H 6.911670 9.119083 4.066202 5.637297 8.128164 38 H 8.099687 10.338047 5.836170 3.483491 9.153914 39 H 6.624497 8.674288 4.894677 3.489132 7.477905 40 H 5.119034 7.192656 2.519457 5.651796 6.197703 41 H 4.123085 4.345938 5.001586 10.847176 4.440241 42 H 7.042408 6.034603 8.308233 15.017962 6.986517 43 H 6.661945 5.989366 7.432220 14.714612 6.902750 44 H 3.259392 3.979993 4.039783 10.911149 4.128402 45 H 2.504562 4.191965 2.723098 9.139614 3.742409 46 H 5.560763 6.838822 2.974274 9.622564 6.552442 47 H 6.609014 7.846262 3.468886 10.533211 7.683287 48 H 6.028156 6.827841 4.174213 11.317453 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550320 0.000000 14 C 4.758568 2.549908 1.560319 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430864 2.956589 2.519846 1.506410 2.483349 17 C 7.213113 4.763306 4.814470 3.913881 4.678579 18 C 6.663066 4.352666 4.273818 3.671170 4.347916 19 C 10.375059 8.932769 8.948900 8.928044 9.261647 20 C 7.379237 5.329553 5.293733 4.938769 5.480223 21 C 8.365614 6.359024 6.528084 6.144452 6.770234 22 C 9.247356 7.439751 7.599396 7.344419 7.884461 23 C 9.247106 7.634407 7.638525 7.541369 7.924477 24 C 8.364120 6.803425 6.618819 6.603726 6.863835 25 C 7.384418 5.606225 5.361143 5.240569 5.552980 26 C 3.205699 2.504700 1.524033 2.531523 3.010246 27 C 3.563771 3.561936 2.535709 3.626290 3.682865 28 C 4.200003 4.691984 3.806509 4.772756 4.695397 29 C 4.524835 5.047552 4.346576 5.123206 5.149163 30 C 4.242789 4.364588 3.842772 4.415540 4.690384 31 C 3.589835 3.090096 2.554055 3.111795 3.649898 32 H 3.129051 4.453272 5.177145 6.603831 7.549707 33 H 1.081621 2.862440 3.524231 4.819367 5.837320 34 H 4.268242 2.617544 1.931586 2.542243 3.114020 35 H 4.899234 2.769262 2.166085 1.093398 2.161027 36 H 8.139315 5.721701 5.872902 4.949941 5.678931 37 H 8.602097 6.501562 6.806655 6.302924 7.046976 38 H 10.085916 8.298518 8.558912 8.276392 8.866770 39 H 8.617513 7.270685 6.970687 7.085671 7.207262 40 H 6.831027 5.126542 4.649517 4.615090 4.773633 41 H 3.850621 3.808926 2.735909 3.877730 3.826518 42 H 5.347977 6.092032 5.429414 6.175790 6.119884 43 H 4.909745 5.041609 4.687472 5.084966 5.407196 44 H 2.750824 1.091679 2.187205 2.820508 4.242217 45 H 3.314890 1.091709 2.179466 2.760033 4.183187 46 H 5.977166 4.191801 2.764451 2.162653 1.091702 47 H 6.787798 4.714124 3.502572 2.171483 1.092275 48 H 5.787797 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861526 6.237666 5.764881 10.338656 6.787230 27 C 4.890996 7.260241 6.598827 10.626970 7.436418 28 C 6.141498 8.544421 7.948744 11.976809 8.818225 29 C 6.575617 8.973484 8.566963 12.993203 9.585394 30 C 5.852704 8.172978 7.947435 12.766201 9.097031 31 C 4.503401 6.807084 6.584409 11.502317 7.754232 32 H 6.765169 7.987400 7.079939 8.921770 7.171918 33 H 5.695442 7.607650 7.195568 11.282204 8.062652 34 H 2.528593 4.285028 3.268250 7.144378 3.860615 35 H 2.120205 4.255056 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354898 9.899635 7.007736 42 H 7.641417 10.040510 9.645604 14.019819 10.659514 43 H 6.483962 8.708272 8.626724 13.635186 9.850063 44 H 3.354162 5.081522 4.947943 9.821599 6.066608 45 H 2.562935 3.917206 3.497396 8.054367 4.422377 46 H 2.755917 4.794821 4.180322 8.563297 5.076333 47 H 2.696835 4.495071 4.398511 9.429354 5.584011 48 H 3.437352 5.711759 5.402546 10.237537 6.526019 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095301 9.064668 7.974353 6.757405 27 C 8.753690 9.675559 9.449547 8.246412 7.150943 28 C 10.135474 11.061963 10.819601 9.598914 8.523083 29 C 10.860854 11.886314 11.773409 10.611642 9.455966 30 C 10.304105 11.426250 11.474099 10.408341 9.168037 31 C 8.939533 10.082262 10.184399 9.166576 7.897622 32 H 7.961478 8.409834 8.122378 7.342274 6.833047 33 H 9.074353 10.042609 10.102593 9.204889 8.143760 34 H 5.179018 6.061209 5.892635 4.777458 3.602358 35 H 6.795759 8.068050 8.396395 7.547402 6.171041 36 H 2.926240 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153977 8.794087 7.535913 6.541452 42 H 11.940593 12.956671 12.818199 11.637411 10.501600 43 H 11.006191 12.180329 12.314508 11.298489 10.026350 44 H 7.009806 8.170423 8.493600 7.737348 6.503345 45 H 5.354455 6.448472 6.740288 6.029084 4.845199 46 H 6.433713 7.419203 7.289182 6.132004 4.900368 47 H 6.785124 7.937604 8.078429 7.110121 5.798165 48 H 7.830426 8.931632 8.923140 7.811602 6.529212 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489723 6.288517 7.070876 7.125297 33 H 3.023678 3.474724 3.842830 3.850822 3.438836 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288556 8.333953 9.611407 10.006647 9.159537 37 H 8.325740 9.173670 10.536560 11.145116 10.464832 38 H 10.067709 10.692653 12.078850 12.871386 12.364743 39 H 8.216016 8.306844 9.612545 10.720273 10.656639 40 H 5.950262 6.228683 7.581893 8.567273 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970375 4.894577 4.944691 4.015157 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350506 3.703020 4.814130 5.530161 5.300869 47 H 4.011209 4.738131 5.668117 6.001977 5.446020 48 H 2.670071 3.182462 3.949123 4.294572 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992465 4.162024 0.000000 34 H 4.436631 4.862887 4.853645 0.000000 35 H 2.791645 7.124066 4.752215 3.541857 0.000000 36 H 7.798267 8.806774 8.537926 5.323974 5.198299 37 H 9.082756 8.425496 9.243001 5.706004 6.799971 38 H 11.007772 9.174154 10.884089 7.083642 8.937510 39 H 9.486305 7.381419 9.486333 5.055309 8.092462 40 H 7.157371 6.448758 7.553610 2.814703 5.629188 41 H 3.371398 5.128035 4.042773 3.179068 4.515193 42 H 3.388391 7.834743 4.611958 6.934997 6.025915 43 H 2.133653 7.924415 3.976076 6.558098 4.528854 44 H 2.785125 5.162858 2.717448 3.615223 2.595565 45 H 4.093637 4.587896 3.808334 2.507210 3.089915 46 H 4.294060 7.284424 6.152557 2.665240 3.062199 47 H 4.448210 8.523816 6.767990 3.942088 2.518463 48 H 3.120807 7.771665 5.644174 3.757205 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879630 10.194097 7.491490 5.571816 42 H 11.068998 12.228258 13.945841 11.707584 9.593800 43 H 9.642449 11.080588 13.085187 11.601540 9.275522 44 H 5.970040 7.005047 8.972217 8.267511 6.075634 45 H 4.825225 5.458149 7.269070 6.604366 4.537468 46 H 5.807189 6.869178 8.447679 6.360221 4.012915 47 H 5.387694 6.975028 8.873096 7.526443 5.129200 48 H 6.709985 8.108904 9.924240 8.078596 5.685033 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941259 4.488311 0.000000 45 H 4.550862 7.162899 6.057596 1.779488 0.000000 46 H 3.532096 6.495029 6.137273 4.755938 4.368284 47 H 4.903766 6.924685 6.030562 4.929584 4.843700 48 H 3.521077 5.198989 4.637157 4.447564 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241066080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000005 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2988 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000004314 -0.000002178 2 9 -0.000001292 -0.000001854 -0.000000486 3 9 0.000001916 0.000004393 0.000001570 4 8 0.000000788 0.000001196 0.000000431 5 7 -0.000003101 0.000001295 0.000001433 6 7 -0.000002717 0.000001784 0.000001766 7 7 -0.000004027 0.000002973 0.000002830 8 7 0.000000601 -0.000001322 -0.000001029 9 7 0.000001244 0.000001656 0.000000339 10 6 -0.000003848 0.000003586 0.000002926 11 6 -0.000003691 0.000001790 0.000002023 12 6 -0.000001955 -0.000000564 0.000000351 13 6 -0.000000185 0.000000098 0.000000109 14 6 0.000001076 -0.000001515 -0.000000887 15 6 0.000002846 -0.000001193 -0.000001386 16 6 0.000000530 -0.000002391 -0.000001326 17 6 -0.000000043 -0.000003964 -0.000001838 18 6 0.000000551 -0.000002274 -0.000001168 19 6 0.000001298 0.000000822 0.000000405 20 6 0.000000635 -0.000001449 -0.000000814 21 6 -0.000000111 -0.000002235 -0.000001185 22 6 -0.000000092 -0.000001341 -0.000000723 23 6 0.000000858 0.000000209 -0.000000237 24 6 0.000001588 0.000000989 -0.000000246 25 6 0.000001414 0.000000198 -0.000000358 26 6 0.000000370 0.000000553 0.000000284 27 6 0.000001197 0.000002209 0.000000655 28 6 0.000000985 0.000002845 0.000001058 29 6 0.000000791 0.000001781 0.000000654 30 6 -0.000000184 0.000000241 0.000000044 31 6 -0.000000525 -0.000000305 -0.000000021 32 1 -0.000004112 0.000004251 0.000003332 33 1 -0.000003568 0.000001408 0.000001666 34 1 0.000000715 0.000000900 0.000000155 35 1 0.000000323 -0.000002484 -0.000001362 36 1 -0.000000264 -0.000004898 -0.000002254 37 1 -0.000000862 -0.000003410 -0.000001400 38 1 -0.000000525 -0.000002036 -0.000000789 39 1 0.000002424 0.000002159 0.000000363 40 1 0.000002085 0.000000767 -0.000000250 41 1 0.000001463 0.000003104 0.000001020 42 1 0.000000679 0.000002320 0.000000982 43 1 -0.000000815 -0.000000580 -0.000000053 44 1 -0.000002694 -0.000001237 0.000000102 45 1 -0.000002211 -0.000000827 0.000000266 46 1 0.000003488 -0.000000194 -0.000001167 47 1 0.000003550 -0.000002324 -0.000002212 48 1 0.000003155 -0.000000815 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000075 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.73D-11 DEPred=-1.15D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-9.56127002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 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 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.112225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964103 7.929972 6.648891 2 9 0 -2.037577 10.789917 2.893212 3 9 0 2.327154 9.578290 -0.075635 4 8 0 1.106927 8.410608 4.411578 5 7 0 1.141242 11.148686 5.065995 6 7 0 2.166188 10.869332 5.895503 7 7 0 2.746598 12.498004 4.439407 8 7 0 -0.478319 7.356325 6.487913 9 7 0 3.707261 4.246996 12.059627 10 6 0 3.101846 11.703129 5.483603 11 6 0 1.507987 12.114931 4.202008 12 6 0 -0.087023 10.386188 5.128827 13 6 0 -0.047947 9.169278 4.169091 14 6 0 -1.327983 8.296886 4.356259 15 6 0 -1.292853 7.067506 3.438574 16 6 0 -1.457406 7.851000 5.789336 17 6 0 -2.195839 7.247696 8.025660 18 6 0 -0.874413 7.014078 7.765974 19 6 0 2.936623 4.718659 11.336182 20 6 0 0.109129 6.433434 8.698340 21 6 0 -0.140592 6.390760 10.075615 22 6 0 0.781086 5.827125 10.943560 23 6 0 1.976450 5.303295 10.438308 24 6 0 2.241940 5.350162 9.065995 25 6 0 1.311233 5.912849 8.205212 26 6 0 0.046137 9.669474 2.732557 27 6 0 1.161522 9.374763 1.949906 28 6 0 1.245207 9.874598 0.659135 29 6 0 0.256645 10.669352 0.100955 30 6 0 -0.860705 10.970349 0.873266 31 6 0 -0.943756 10.468646 2.161015 32 1 0 4.072697 11.744293 5.955817 33 1 0 0.845859 12.498930 3.437786 34 1 0 1.017195 8.018949 5.297472 35 1 0 -2.197832 8.911677 4.109454 36 1 0 -2.752746 7.038279 8.926587 37 1 0 -1.053493 6.817960 10.477063 38 1 0 0.588030 5.797047 12.009906 39 1 0 3.171636 4.944567 8.683160 40 1 0 1.506333 5.947764 7.139658 41 1 0 1.959996 8.766604 2.354919 42 1 0 0.366810 11.039878 -0.911005 43 1 0 -1.666943 11.587362 0.494297 44 1 0 -0.928755 11.038035 4.887273 45 1 0 -0.183405 10.043596 6.160898 46 1 0 -0.398638 6.477191 3.647672 47 1 0 -2.175057 6.444789 3.602906 48 1 0 -1.273705 7.373801 2.390229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810703 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670103 4.225453 4.794529 0.000000 5 N 5.451562 3.867117 5.505351 2.815406 0.000000 6 N 5.960479 5.166401 6.111234 3.060946 1.347826 7 N 7.639427 5.310048 5.393169 4.404101 2.188708 8 N 2.556189 5.209867 7.475825 2.817035 4.361975 9 N 9.345987 12.642632 13.326364 9.087908 10.155229 10 C 7.238118 5.827328 6.001685 3.996203 2.079849 11 C 6.595506 4.004951 5.040220 3.731860 1.347073 12 C 4.076908 2.994266 5.793736 2.417205 1.447061 13 C 4.023587 2.865827 4.881198 1.402895 2.477228 14 C 2.840365 2.976447 5.885891 2.438192 3.838432 15 C 3.720626 3.835151 5.635437 2.917122 5.022882 16 C 1.736435 4.166697 7.190570 2.964318 4.260390 17 C 1.717912 6.238141 9.566614 5.032119 5.925660 18 C 2.540382 6.273255 8.849636 4.138597 5.333642 19 C 8.191569 11.527645 12.418415 8.057818 9.158815 20 C 3.985552 7.568805 9.580834 4.825054 6.040926 21 C 4.699343 8.633542 10.922362 6.141450 7.026895 22 C 6.073927 9.868246 11.742411 7.031881 7.936907 23 C 6.757824 10.155979 11.355244 6.836150 7.982977 24 C 6.292909 9.274075 10.072424 5.684909 7.129826 25 C 4.976889 7.950954 9.112627 4.546670 6.107174 26 C 5.236896 2.371301 3.619019 2.351410 2.971911 27 C 6.417839 3.623082 2.345834 2.644315 3.585697 28 C 7.574763 4.074994 1.341005 4.030287 4.588520 29 C 7.794413 3.615894 2.347043 4.940280 5.065954 30 C 6.857552 2.344732 3.605647 4.789937 4.649578 31 C 5.537842 1.354906 4.061304 3.675031 3.639860 32 H 8.034050 6.901148 6.642056 4.721645 3.120891 33 H 6.760353 3.395804 4.802968 4.210796 2.135761 34 H 4.205352 4.773925 5.746112 0.972757 3.140735 35 H 2.828366 2.243371 6.199584 3.356156 4.131416 36 H 2.455135 7.140579 10.644108 6.096365 6.852938 37 H 4.420622 8.617405 11.419616 6.632801 7.269918 38 H 6.775507 10.720852 12.782122 8.051990 8.784303 39 H 7.120265 9.737942 9.944899 5.875617 7.463074 40 H 4.914753 7.351058 8.118800 3.696965 5.610968 41 H 6.586721 4.512665 2.588674 2.254840 3.700622 42 H 8.827146 4.507286 2.583996 5.982534 6.027944 43 H 7.275861 2.555011 4.507107 5.755972 5.383192 44 H 4.111690 2.295066 6.112467 3.357627 2.080642 45 H 3.526730 3.830499 6.738973 2.718773 2.043214 46 H 4.207076 4.674926 5.559656 2.566784 5.119153 47 H 3.479423 4.404851 6.604574 3.910219 5.938444 48 H 4.615514 3.536430 4.889422 3.290627 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436844 6.405726 0.000000 9 N 9.177509 11.272523 7.630925 0.000000 10 C 1.319218 1.359549 5.720221 9.960148 0.000000 11 C 2.202878 1.318052 5.640488 11.335051 2.086254 12 C 2.428617 3.600622 3.343695 10.006111 3.468298 13 C 3.282236 4.354649 2.974719 10.029507 4.250828 14 C 4.603909 5.853078 2.480026 10.054709 5.700595 15 C 5.696959 6.841721 3.169440 10.357556 6.707051 16 C 4.717206 6.410195 1.300509 8.887023 5.976550 17 C 6.056492 8.053238 2.307887 7.753946 7.374172 18 C 5.254227 7.365543 1.381110 6.861773 6.557977 19 C 8.247748 10.398069 6.490365 1.157463 9.113880 20 C 5.636007 7.865988 2.466336 5.387514 6.860071 21 C 6.546158 8.797792 3.730682 4.830942 7.734419 22 C 7.268098 9.521969 4.876203 3.507836 8.350119 23 C 7.187061 9.399138 5.083941 2.596179 8.171505 24 C 6.365454 8.529458 4.251001 3.510836 7.343920 25 C 5.534657 7.720481 2.869711 4.834514 6.643854 26 C 3.992305 4.266897 4.441667 11.393039 4.587087 27 C 4.337145 4.297059 5.230361 11.618143 4.655444 28 C 5.408997 4.840133 6.579277 12.950013 5.483258 29 C 6.104353 5.325974 7.232534 14.005829 6.175497 30 C 5.864738 5.297521 6.688172 13.827671 6.123234 31 C 4.876341 4.788327 5.350253 12.582663 5.378702 32 H 2.098565 2.150842 6.344221 9.674684 1.080385 33 H 3.230980 2.148501 6.123977 12.272660 3.147721 34 H 3.130895 4.877401 2.023063 8.197001 4.237168 35 H 5.105591 6.117026 3.321583 10.946901 6.145493 36 H 6.932557 8.954673 3.349821 7.703174 8.239612 37 H 6.911632 9.119040 4.066200 5.637299 8.128122 38 H 8.099665 10.338022 5.836168 3.483494 9.153890 39 H 6.624560 8.674359 4.894677 3.489130 7.477981 40 H 5.119098 7.192723 2.519456 5.651795 6.197775 41 H 4.123071 4.345938 5.001590 10.847172 4.440233 42 H 7.042400 6.034603 8.308236 15.017961 6.986511 43 H 6.661943 5.989366 7.432222 14.714615 6.902748 44 H 3.259396 3.979989 4.039793 10.911165 4.128402 45 H 2.504568 4.191965 2.723112 9.139631 3.742413 46 H 5.560753 6.838826 2.974255 9.622534 6.552439 47 H 6.609009 7.846263 3.468874 10.533190 7.683286 48 H 6.028146 6.827842 4.174201 11.317429 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331499 1.550319 0.000000 14 C 4.758570 2.549907 1.560318 0.000000 15 C 5.822717 3.914669 2.549685 1.534521 0.000000 16 C 5.430862 2.956585 2.519846 1.506410 2.483349 17 C 7.213087 4.763284 4.814462 3.913882 4.678590 18 C 6.663061 4.352661 4.273816 3.671169 4.347912 19 C 10.375080 8.932782 8.948903 8.928040 9.261629 20 C 7.379242 5.329556 5.293733 4.938766 5.480213 21 C 8.365597 6.359012 6.528076 6.144449 6.770229 22 C 9.247347 7.439744 7.599389 7.344415 7.884452 23 C 9.247123 7.634417 7.638527 7.541365 7.924460 24 C 8.364159 6.803450 6.618829 6.603722 6.863811 25 C 7.384455 5.606249 5.361154 5.240567 5.552958 26 C 3.205706 2.504700 1.524034 2.531524 3.010248 27 C 3.563779 3.561936 2.535710 3.626292 3.682869 28 C 4.200011 4.691983 3.806510 4.772757 4.695402 29 C 4.524842 5.047552 4.346577 5.123207 5.149169 30 C 4.242794 4.364588 3.842772 4.415540 4.690389 31 C 3.589840 3.090097 2.554055 3.111795 3.649901 32 H 3.129051 4.453273 5.177142 6.603829 7.549701 33 H 1.081621 2.862440 3.524241 4.819373 5.837333 34 H 4.268253 2.617548 1.931586 2.542241 3.114012 35 H 4.899234 2.769263 2.166085 1.093398 2.161026 36 H 8.139280 5.721674 5.872892 4.949943 5.678946 37 H 8.602057 6.501534 6.806638 6.302920 7.046978 38 H 10.085893 8.298503 8.558901 8.276388 8.866764 39 H 8.617573 7.270721 6.970704 7.085668 7.207233 40 H 6.831086 5.126581 4.649538 4.615087 4.773603 41 H 3.850629 3.808925 2.735910 3.877732 3.826522 42 H 5.347983 6.092031 5.429415 6.175791 6.119890 43 H 4.909748 5.041610 4.687472 5.084966 5.407200 44 H 2.750819 1.091680 2.187203 2.820507 4.242216 45 H 3.314888 1.091709 2.179467 2.760032 4.183185 46 H 5.977175 4.191799 2.764452 2.162653 1.091702 47 H 6.787802 4.714123 3.502572 2.171483 1.092275 48 H 5.787803 4.240590 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455441 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538578 4.937289 3.764349 2.456650 2.420234 25 C 4.154305 3.756809 2.486500 3.724373 1.399728 26 C 3.861526 6.237660 5.764879 10.338658 6.787230 27 C 4.890997 7.260239 6.598827 10.626970 7.436418 28 C 6.141500 8.544419 7.948744 11.976808 8.818225 29 C 6.575618 8.973480 8.566962 12.993205 9.585395 30 C 5.852703 8.172972 7.947434 12.766204 9.097031 31 C 4.503400 6.807076 6.584407 11.502321 7.754232 32 H 6.765167 7.987377 7.079937 8.921801 7.171927 33 H 5.695442 7.607626 7.195564 11.282224 8.062657 34 H 2.528594 4.285024 3.268249 7.144379 3.860615 35 H 2.120205 4.255057 4.326947 9.806612 5.702775 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817168 2.738431 2.724066 4.589791 2.159492 38 H 6.862800 5.072329 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636228 2.672974 3.405275 40 H 3.772191 4.022549 2.682769 4.600788 2.148847 41 H 4.930738 7.192729 6.354899 9.899634 7.007737 42 H 7.641418 10.040507 9.645604 14.019820 10.659514 43 H 6.483960 8.708264 8.626722 13.635189 9.850063 44 H 3.354159 5.081500 4.947940 9.821614 6.066613 45 H 2.562931 3.917179 3.497391 8.054384 4.422382 46 H 2.755914 4.794829 4.180314 8.563270 5.076316 47 H 2.696837 4.495091 4.398512 9.429335 5.584003 48 H 3.437352 5.711769 5.402543 10.237516 6.526008 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043963 9.095294 9.064669 7.974362 6.757415 27 C 8.753681 9.675551 9.449547 8.246420 7.150953 28 C 10.135466 11.061955 10.819600 9.598921 8.523092 29 C 10.860847 11.886307 11.773409 10.611650 9.455975 30 C 10.304098 11.426245 11.474101 10.408349 9.168046 31 C 8.939525 10.082256 10.184401 9.166585 7.897631 32 H 7.961461 8.409826 8.122403 7.342329 6.833096 33 H 9.074337 10.042601 10.102609 9.204926 8.143794 34 H 5.179008 6.061201 5.892635 4.777468 3.602370 35 H 6.795759 8.068050 8.396395 7.547402 6.171041 36 H 2.926243 4.245355 5.259350 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346631 9.153967 8.794086 7.535921 6.541463 42 H 11.940585 12.956664 12.818199 11.637419 10.501608 43 H 11.006184 12.180324 12.314511 11.298498 10.026358 44 H 7.009797 8.170420 8.493612 7.737372 6.503368 45 H 5.354442 6.448467 6.740302 6.029114 4.845228 46 H 6.433701 7.419186 7.289157 6.131971 4.900338 47 H 6.785126 7.937600 8.078413 7.110093 5.798138 48 H 7.830420 8.931621 8.923121 7.811577 6.529190 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559449 5.489712 6.288505 7.070868 7.125292 33 H 3.023693 3.474744 3.842850 3.850840 3.438849 34 H 3.200933 3.614590 5.000958 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018161 4.061890 36 H 7.288548 8.333950 9.611404 10.006643 9.159529 37 H 8.325725 9.173655 10.536544 11.145102 10.464818 38 H 10.067698 10.692640 12.078836 12.871374 12.364734 39 H 8.216031 8.306859 9.612560 10.720288 10.656654 40 H 5.950280 6.228703 7.581912 8.567290 8.372389 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732430 3.970372 4.894573 4.944688 4.015155 45 H 3.456325 4.470864 5.686729 6.108038 5.410792 46 H 3.350512 3.703030 4.814141 5.530172 5.300878 47 H 4.011210 4.738135 5.668120 6.001980 5.446022 48 H 2.670072 3.182462 3.949125 4.294578 3.925163 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992477 4.162024 0.000000 34 H 4.436632 4.862890 4.853659 0.000000 35 H 2.791643 7.124066 4.752218 3.541857 0.000000 36 H 7.798257 8.806743 8.537892 5.323969 5.198300 37 H 9.082742 8.425452 9.242963 5.705987 6.799972 38 H 11.007763 9.174128 10.884068 7.083629 8.937510 39 H 9.486320 7.381503 9.486389 5.055327 8.092462 40 H 7.157387 6.448834 7.553665 2.814732 5.629188 41 H 3.371398 5.128022 4.042791 3.179068 4.515194 42 H 3.388392 7.834734 4.611974 6.934997 6.025913 43 H 2.133653 7.924412 3.976085 6.558098 4.528851 44 H 2.785123 5.162859 2.717440 3.615227 2.595565 45 H 4.093637 4.587901 3.808331 2.507218 3.089917 46 H 4.294067 7.284418 6.152573 2.665228 3.062199 47 H 4.448210 8.523813 6.768000 3.942082 2.518461 48 H 3.120812 7.771656 5.644189 3.757193 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310839 0.000000 38 H 4.712568 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745744 4.295140 4.958357 2.482345 0.000000 41 H 8.269453 8.879614 10.194082 7.491506 5.571839 42 H 11.068994 12.228244 13.945829 11.707599 9.593816 43 H 9.642439 11.080574 13.085178 11.601554 9.275536 44 H 5.970012 7.005023 8.972206 8.267546 6.075669 45 H 4.825192 5.458119 7.269056 6.604407 4.537513 46 H 5.807201 6.869173 8.447666 6.360183 4.012876 47 H 5.387721 6.975041 8.873098 7.526405 5.129160 48 H 6.710000 8.108905 9.924232 8.078565 5.685004 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941256 4.488309 0.000000 45 H 4.550863 7.162899 6.057596 1.779488 0.000000 46 H 3.532106 6.495041 6.137281 4.755936 4.368281 47 H 4.903770 6.924689 6.030563 4.929582 4.843699 48 H 3.521075 5.198995 4.637164 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723250 0.0649615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242504206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000007 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2262 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000312 -0.000004310 -0.000002041 2 9 -0.000001105 -0.000001942 -0.000000640 3 9 0.000002042 0.000004304 0.000001491 4 8 0.000000746 0.000001493 0.000000264 5 7 -0.000002678 0.000000957 0.000001403 6 7 -0.000003409 0.000002301 0.000002099 7 7 -0.000004221 0.000003696 0.000002953 8 7 0.000001020 -0.000001280 -0.000000669 9 7 0.000001297 0.000001585 0.000000546 10 6 -0.000003731 0.000002828 0.000002432 11 6 -0.000003282 0.000001737 0.000001783 12 6 -0.000002140 -0.000000152 0.000000535 13 6 0.000000202 -0.000000200 -0.000000166 14 6 0.000000589 -0.000001636 -0.000001244 15 6 0.000002929 -0.000001238 -0.000001604 16 6 0.000000802 -0.000002158 -0.000001279 17 6 0.000000120 -0.000003988 -0.000002088 18 6 0.000000366 -0.000002219 -0.000001285 19 6 0.000000985 0.000001094 -0.000000142 20 6 0.000000587 -0.000001422 -0.000000952 21 6 -0.000000191 -0.000002176 -0.000000939 22 6 0.000000097 -0.000001528 -0.000000611 23 6 0.000000932 0.000000158 -0.000000221 24 6 0.000001878 0.000000883 0.000000110 25 6 0.000001508 0.000000178 -0.000000390 26 6 0.000000080 0.000000739 0.000000259 27 6 0.000000796 0.000002330 0.000000946 28 6 0.000001367 0.000002793 0.000000957 29 6 0.000000282 0.000001858 0.000000855 30 6 -0.000000343 0.000000229 0.000000314 31 6 -0.000000228 -0.000000332 -0.000000041 32 1 -0.000004125 0.000004264 0.000003322 33 1 -0.000003568 0.000001251 0.000001798 34 1 0.000000653 0.000000798 0.000000365 35 1 0.000000361 -0.000002529 -0.000001258 36 1 -0.000000236 -0.000004916 -0.000002404 37 1 -0.000000876 -0.000003505 -0.000001440 38 1 -0.000000575 -0.000002073 -0.000000874 39 1 0.000002337 0.000002252 0.000000360 40 1 0.000002097 0.000000793 -0.000000231 41 1 0.000001575 0.000002964 0.000001031 42 1 0.000000727 0.000002351 0.000000846 43 1 -0.000000689 -0.000000601 -0.000000069 44 1 -0.000002598 -0.000001345 0.000000279 45 1 -0.000002203 -0.000000945 0.000000217 46 1 0.000003482 -0.000000259 -0.000001140 47 1 0.000003555 -0.000002299 -0.000002187 48 1 0.000003095 -0.000000782 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004916 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000084 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.55D-12 DEPred=-2.11D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.19597918D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 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0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.821674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964118 7.929927 6.648877 2 9 0 -2.037571 10.789934 2.893224 3 9 0 2.327139 9.578278 -0.075643 4 8 0 1.106921 8.410600 4.411572 5 7 0 1.141260 11.148673 5.065992 6 7 0 2.166200 10.869319 5.895506 7 7 0 2.746627 12.497975 4.439399 8 7 0 -0.478318 7.356339 6.487917 9 7 0 3.707269 4.247041 12.059646 10 6 0 3.101867 11.703103 5.483601 11 6 0 1.508015 12.114907 4.201998 12 6 0 -0.087013 10.386186 5.128830 13 6 0 -0.047949 9.169277 4.169091 14 6 0 -1.327991 8.296894 4.356261 15 6 0 -1.292877 7.067519 3.438567 16 6 0 -1.457409 7.850999 5.789335 17 6 0 -2.195852 7.247651 8.025644 18 6 0 -0.874417 7.014067 7.765971 19 6 0 2.936631 4.718694 11.336195 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140610 6.390733 10.075612 22 6 0 0.781071 5.827108 10.943561 23 6 0 1.976456 5.303319 10.438316 24 6 0 2.241964 5.350213 9.066008 25 6 0 1.311253 5.912889 8.205221 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161512 9.374758 1.949902 28 6 0 1.245197 9.874595 0.659132 29 6 0 0.256638 10.669358 0.100958 30 6 0 -0.860706 10.970363 0.873274 31 6 0 -0.943755 10.468657 2.161023 32 1 0 4.072717 11.744263 5.955817 33 1 0 0.845891 12.498903 3.437771 34 1 0 1.017192 8.018946 5.297468 35 1 0 -2.197837 8.911693 4.109466 36 1 0 -2.752763 7.038211 8.926563 37 1 0 -1.053528 6.817902 10.477054 38 1 0 0.588001 5.797009 12.009903 39 1 0 3.171675 4.944650 8.683179 40 1 0 1.506367 5.947825 7.139670 41 1 0 1.959983 8.766590 2.354911 42 1 0 0.366803 11.039886 -0.911002 43 1 0 -1.666939 11.587384 0.494310 44 1 0 -0.928741 11.038039 4.887284 45 1 0 -0.183389 10.043591 6.160900 46 1 0 -0.398663 6.477198 3.647651 47 1 0 -2.175083 6.444806 3.602904 48 1 0 -1.273741 7.373823 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810723 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670111 4.225452 4.794528 0.000000 5 N 5.451602 3.867115 5.505348 2.815402 0.000000 6 N 5.960516 5.166400 6.111245 3.060953 1.347826 7 N 7.639468 5.310049 5.393163 4.404095 2.188708 8 N 2.556190 5.209862 7.475822 2.817030 4.361960 9 N 9.345987 12.642624 13.326368 9.087908 10.155201 10 C 7.238156 5.827328 6.001689 3.996202 2.079849 11 C 6.595548 4.004950 5.040204 3.731848 1.347073 12 C 4.076945 2.994266 5.793736 2.417204 1.447062 13 C 4.023601 2.865827 4.881198 1.402894 2.477227 14 C 2.840363 2.976446 5.885890 2.438193 3.838432 15 C 3.720602 3.835146 5.635433 2.917128 5.022882 16 C 1.736436 4.166700 7.190568 2.964317 4.260394 17 C 1.717912 6.238154 9.566615 5.032124 5.925691 18 C 2.540383 6.273258 8.849635 4.138598 5.333647 19 C 8.191569 11.527636 12.418417 8.057817 9.158789 20 C 3.985553 7.568803 9.580834 4.825055 6.040920 21 C 4.699343 8.633547 10.922372 6.141461 7.026910 22 C 6.073927 9.868247 11.742421 7.031891 7.936913 23 C 6.757824 10.155973 11.355245 6.836149 7.982956 24 C 6.292911 9.274063 10.072416 5.684898 7.129783 25 C 4.976891 7.950944 9.112618 4.546656 6.107134 26 C 5.236907 2.371300 3.619019 2.351409 2.971908 27 C 6.417844 3.623081 2.345834 2.644314 3.585694 28 C 7.574768 4.074994 1.341005 4.030286 4.588517 29 C 7.794420 3.615893 2.347044 4.940279 5.065951 30 C 6.857564 2.344731 3.605648 4.789937 4.649575 31 C 5.537856 1.354906 4.061305 3.675030 3.639857 32 H 8.034086 6.901148 6.642067 4.721647 3.120891 33 H 6.760393 3.395801 4.802939 4.210778 2.135760 34 H 4.205360 4.773924 5.746112 0.972757 3.140726 35 H 2.828367 2.243372 6.199587 3.356157 4.131414 36 H 2.455134 7.140596 10.644109 6.096372 6.852978 37 H 4.420621 8.617416 11.419632 6.632820 7.269956 38 H 6.775506 10.720857 12.782136 8.052004 8.784321 39 H 7.120268 9.737925 9.944884 5.875598 7.463011 40 H 4.914757 7.351042 8.118781 3.696936 5.610905 41 H 6.586723 4.512665 2.588674 2.254839 3.700620 42 H 8.827153 4.507285 2.583996 5.982533 6.027941 43 H 7.275875 2.555011 4.507107 5.755971 5.383190 44 H 4.111731 2.295068 6.112471 3.357627 2.080644 45 H 3.526776 3.830500 6.738971 2.718770 2.043214 46 H 4.207057 4.674919 5.559642 2.566788 5.119153 47 H 3.479384 4.404849 6.604571 3.910222 5.938444 48 H 4.615490 3.536419 4.889423 3.290638 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436829 6.405710 0.000000 9 N 9.177477 11.272485 7.630927 0.000000 10 C 1.319218 1.359549 5.720204 9.960108 0.000000 11 C 2.202878 1.318052 5.640471 11.335020 2.086253 12 C 2.428616 3.600623 3.343682 10.006092 3.468297 13 C 3.282241 4.354647 2.974713 10.029503 4.250829 14 C 4.603913 5.853078 2.480029 10.054715 5.700597 15 C 5.696968 6.841719 3.169457 10.357584 6.707054 16 C 4.717210 6.410198 1.300509 8.887025 5.976552 17 C 6.056522 8.053270 2.307886 7.753945 7.374202 18 C 5.254232 7.365547 1.381110 6.861773 6.557980 19 C 8.247717 10.398034 6.490366 1.157463 9.113843 20 C 5.635999 7.865979 2.466337 5.387514 6.860061 21 C 6.546173 8.797809 3.730683 4.830940 7.734436 22 C 7.268103 9.521974 4.876204 3.507834 8.350124 23 C 7.187036 9.399109 5.083942 2.596179 8.171475 24 C 6.365402 8.529402 4.251003 3.510837 7.343860 25 C 5.534610 7.720432 2.869712 4.834515 6.643801 26 C 3.992311 4.266894 4.441663 11.393036 4.587088 27 C 4.337154 4.297054 5.230357 11.618144 4.655448 28 C 5.409005 4.840127 6.579274 12.950014 5.483261 29 C 6.104359 5.325970 7.232530 14.005828 6.175499 30 C 5.864741 5.297518 6.688169 13.827667 6.123235 31 C 4.876343 4.788325 5.350249 12.582658 5.378703 32 H 2.098565 2.150842 6.344205 9.674638 1.080385 33 H 3.230979 2.148501 6.123960 12.272630 3.147721 34 H 3.130894 4.877390 2.023059 8.197001 4.237160 35 H 5.105591 6.117026 3.321581 10.946900 6.145492 36 H 6.932596 8.954717 3.349821 7.703171 8.239654 37 H 6.911672 9.119084 4.066202 5.637297 8.128166 38 H 8.099684 10.338044 5.836170 3.483491 9.153911 39 H 6.624485 8.674276 4.894678 3.489132 7.477892 40 H 5.119026 7.192648 2.519458 5.651796 6.197694 41 H 4.123083 4.345934 5.001586 10.847175 4.440238 42 H 7.042405 6.034598 8.308233 15.017961 6.986513 43 H 6.661944 5.989364 7.432220 14.714610 6.902748 44 H 3.259392 3.979993 4.039780 10.911142 4.128402 45 H 2.504562 4.191965 2.723095 9.139607 3.742409 46 H 5.560764 6.838821 2.974280 9.622574 6.552442 47 H 6.609015 7.846261 3.468890 10.533219 7.683288 48 H 6.028157 6.827841 4.174216 11.317461 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758567 2.549908 1.560319 0.000000 15 C 5.822710 3.914671 2.549686 1.534522 0.000000 16 C 5.430865 2.956590 2.519847 1.506411 2.483349 17 C 7.213119 4.763311 4.814471 3.913881 4.678577 18 C 6.663066 4.352666 4.273818 3.671170 4.347918 19 C 10.375051 8.932763 8.948898 8.928045 9.261654 20 C 7.379235 5.329551 5.293732 4.938769 5.480228 21 C 8.365613 6.359022 6.528084 6.144452 6.770238 22 C 9.247353 7.439748 7.599395 7.344419 7.884466 23 C 9.247099 7.634402 7.638523 7.541370 7.924483 24 C 8.364111 6.803420 6.618817 6.603727 6.863842 25 C 7.384412 5.606221 5.361141 5.240571 5.552986 26 C 3.205696 2.504699 1.524033 2.531524 3.010245 27 C 3.563765 3.561935 2.535709 3.626291 3.682866 28 C 4.199996 4.691983 3.806509 4.772757 4.695397 29 C 4.524829 5.047551 4.346576 5.123206 5.149163 30 C 4.242785 4.364587 3.842772 4.415540 4.690383 31 C 3.589832 3.090095 2.554055 3.111795 3.649897 32 H 3.129050 4.453272 5.177145 6.603831 7.549708 33 H 1.081621 2.862440 3.524229 4.819365 5.837316 34 H 4.268239 2.617543 1.931585 2.542245 3.114024 35 H 4.899233 2.769262 2.166085 1.093398 2.161027 36 H 8.139324 5.721707 5.872904 4.949941 5.678928 37 H 8.602099 6.501562 6.806655 6.302924 7.046977 38 H 10.085913 8.298515 8.558911 8.276393 8.866774 39 H 8.617502 7.270678 6.970685 7.085672 7.207271 40 H 6.831019 5.126537 4.649515 4.615092 4.773640 41 H 3.850615 3.808925 2.735909 3.877730 3.826519 42 H 5.347971 6.092031 5.429414 6.175791 6.119884 43 H 4.909742 5.041609 4.687472 5.084966 5.407195 44 H 2.750825 1.091679 2.187205 2.820508 4.242217 45 H 3.314891 1.091709 2.179466 2.760034 4.183188 46 H 5.977164 4.191801 2.764451 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171483 1.092275 48 H 5.787795 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764351 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861526 6.237667 5.764881 10.338655 6.787230 27 C 4.890996 7.260242 6.598827 10.626969 7.436418 28 C 6.141499 8.544422 7.948744 11.976808 8.818225 29 C 6.575617 8.973485 8.566963 12.993202 9.585394 30 C 5.852704 8.172980 7.947436 12.766199 9.097030 31 C 4.503402 6.807085 6.584409 11.502315 7.754231 32 H 6.765170 7.987406 7.079939 8.921758 7.171915 33 H 5.695442 7.607656 7.195568 11.282196 8.062649 34 H 2.528595 4.285031 3.268252 7.144377 3.860616 35 H 2.120205 4.255055 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354898 9.899634 7.007736 42 H 7.641418 10.040512 9.645604 14.019818 10.659514 43 H 6.483963 8.708274 8.626724 13.635184 9.850062 44 H 3.354163 5.081527 4.947943 9.821592 6.066606 45 H 2.562937 3.917212 3.497396 8.054360 4.422374 46 H 2.755918 4.794821 4.180326 8.563307 5.076340 47 H 2.696835 4.495066 4.398513 9.429362 5.584014 48 H 3.437352 5.711757 5.402548 10.237544 6.526023 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043971 9.095300 9.064667 7.974352 6.757404 27 C 8.753690 9.675559 9.449546 8.246411 7.150942 28 C 10.135474 11.061963 10.819600 9.598913 8.523082 29 C 10.860854 11.886313 11.773407 10.611641 9.455966 30 C 10.304104 11.426249 11.474098 10.408339 9.168037 31 C 8.939532 10.082260 10.184397 9.166575 7.897621 32 H 7.961477 8.409830 8.122369 7.342262 6.833039 33 H 9.074352 10.042606 10.102586 9.204881 8.143754 34 H 5.179019 6.061210 5.892634 4.777456 3.602356 35 H 6.795758 8.068048 8.396394 7.547402 6.171041 36 H 2.926240 4.245353 5.259350 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153977 8.794087 7.535912 6.541451 42 H 11.940593 12.956670 12.818198 11.637410 10.501600 43 H 11.006190 12.180327 12.314507 11.298488 10.026349 44 H 7.009804 8.170419 8.493595 7.737342 6.503341 45 H 5.354453 6.448468 6.740282 6.029077 4.845193 46 H 6.433719 7.419210 7.289192 6.132014 4.900378 47 H 6.785127 7.937608 8.078436 7.110129 5.798172 48 H 7.830430 8.931636 8.923146 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489720 6.288513 7.070874 7.125295 33 H 3.023672 3.474717 3.842821 3.850814 3.438830 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739619 4.020369 4.968548 5.018164 4.061893 36 H 7.288557 8.333955 9.611408 10.006649 9.159540 37 H 8.325740 9.173671 10.536560 11.145116 10.464832 38 H 10.067708 10.692652 12.078849 12.871385 12.364742 39 H 8.216014 8.306843 9.612544 10.720272 10.656638 40 H 5.950261 6.228682 7.581893 8.567272 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944690 4.015157 45 H 3.456323 4.470862 5.686727 6.108036 5.410791 46 H 3.350504 3.703019 4.814128 5.530159 5.300866 47 H 4.011210 4.738133 5.668118 6.001978 5.446020 48 H 2.670072 3.182465 3.949125 4.294573 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992460 4.162024 0.000000 34 H 4.436631 4.862885 4.853642 0.000000 35 H 2.791646 7.124066 4.752213 3.541858 0.000000 36 H 7.798269 8.806783 8.537933 5.323976 5.198298 37 H 9.082755 8.425497 9.243001 5.706005 6.799969 38 H 11.007771 9.174150 10.884087 7.083642 8.937508 39 H 9.486303 7.381404 9.486323 5.055307 8.092462 40 H 7.157370 6.448749 7.553602 2.814701 5.629190 41 H 3.371398 5.128033 4.042765 3.179068 4.515195 42 H 3.388391 7.834740 4.611950 6.934997 6.025917 43 H 2.133653 7.924414 3.976072 6.558098 4.528855 44 H 2.785125 5.162857 2.717449 3.615222 2.595564 45 H 4.093636 4.587895 3.808334 2.507209 3.089915 46 H 4.294058 7.284425 6.152552 2.665244 3.062199 47 H 4.448210 8.523817 6.767987 3.942091 2.518463 48 H 3.120805 7.771667 5.644169 3.757209 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879631 10.194097 7.491489 5.571815 42 H 11.069000 12.228258 13.945840 11.707583 9.593800 43 H 9.642452 11.080587 13.085186 11.601538 9.275522 44 H 5.970047 7.005045 8.972213 8.267504 6.075629 45 H 4.825233 5.458149 7.269067 6.604358 4.537462 46 H 5.807188 6.869182 8.447687 6.360233 4.012925 47 H 5.387689 6.975028 8.873099 7.526452 5.129208 48 H 6.709982 8.108905 9.924244 8.078606 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941258 4.488311 0.000000 45 H 4.550861 7.162898 6.057596 1.779488 0.000000 46 H 3.532096 6.495026 6.137270 4.755937 4.368285 47 H 4.903767 6.924687 6.030562 4.929584 4.843701 48 H 3.521081 5.198990 4.637154 4.447563 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242150570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000016 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000004443 -0.000002179 2 9 -0.000001234 -0.000001837 -0.000000489 3 9 0.000001939 0.000004380 0.000001527 4 8 0.000000745 0.000001094 0.000000535 5 7 -0.000003058 0.000001338 0.000001328 6 7 -0.000002697 0.000001768 0.000001746 7 7 -0.000003988 0.000002704 0.000002568 8 7 0.000000621 -0.000001356 -0.000000895 9 7 0.000001214 0.000001666 0.000000292 10 6 -0.000003812 0.000003743 0.000003164 11 6 -0.000003962 0.000001923 0.000002252 12 6 -0.000001919 -0.000000613 0.000000275 13 6 -0.000000285 0.000000197 0.000000119 14 6 0.000001317 -0.000001433 -0.000000952 15 6 0.000002861 -0.000001183 -0.000001362 16 6 0.000000513 -0.000002328 -0.000001261 17 6 0.000000069 -0.000003915 -0.000001778 18 6 0.000000480 -0.000002296 -0.000001277 19 6 0.000001255 0.000000848 0.000000425 20 6 0.000000623 -0.000001444 -0.000000838 21 6 -0.000000096 -0.000002261 -0.000001221 22 6 -0.000000021 -0.000001398 -0.000000789 23 6 0.000000910 0.000000186 -0.000000210 24 6 0.000001508 0.000001064 -0.000000185 25 6 0.000001429 0.000000202 -0.000000326 26 6 0.000000259 0.000000554 0.000000170 27 6 0.000001203 0.000002150 0.000000707 28 6 0.000000944 0.000002849 0.000001073 29 6 0.000000807 0.000001833 0.000000586 30 6 -0.000000197 0.000000217 0.000000172 31 6 -0.000000543 -0.000000348 -0.000000075 32 1 -0.000004065 0.000004254 0.000003338 33 1 -0.000003485 0.000001422 0.000001710 34 1 0.000000706 0.000000906 0.000000107 35 1 0.000000292 -0.000002465 -0.000001382 36 1 -0.000000245 -0.000004901 -0.000002284 37 1 -0.000000889 -0.000003414 -0.000001404 38 1 -0.000000536 -0.000002055 -0.000000807 39 1 0.000002422 0.000002179 0.000000367 40 1 0.000002084 0.000000789 -0.000000252 41 1 0.000001461 0.000003120 0.000001009 42 1 0.000000684 0.000002312 0.000000986 43 1 -0.000000809 -0.000000586 -0.000000052 44 1 -0.000002689 -0.000001254 0.000000090 45 1 -0.000002200 -0.000000808 0.000000263 46 1 0.000003493 -0.000000181 -0.000001172 47 1 0.000003505 -0.000002355 -0.000002203 48 1 0.000003175 -0.000000823 -0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004901 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000075 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -4.55D-13 DEPred=-2.82D-11 R= 1.61D-02 Trust test= 1.61D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.16812680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89485 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16387 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 -0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16887 -0.00000 0.00000 0.00000 0.00000 1.16887 D6 -0.95555 0.00000 0.00000 0.00000 0.00000 -0.95555 D7 -3.05165 0.00000 0.00000 0.00000 0.00000 -3.05164 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D11 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D12 -3.07274 0.00000 0.00000 0.00000 0.00000 -3.07273 D13 0.07424 -0.00000 0.00000 0.00000 0.00000 0.07424 D14 -1.58703 0.00000 0.00000 0.00001 0.00001 -1.58702 D15 2.55855 0.00000 0.00000 0.00001 0.00001 2.55856 D16 0.50386 0.00000 0.00000 0.00001 0.00001 0.50387 D17 1.46810 0.00000 0.00000 0.00001 0.00001 1.46811 D18 -0.66951 0.00000 0.00000 0.00001 0.00001 -0.66950 D19 -2.72420 0.00000 0.00000 0.00001 0.00001 -2.72419 D20 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13691 D24 0.00720 -0.00000 0.00000 -0.00001 -0.00001 0.00720 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12774 -0.00000 0.00000 -0.00000 -0.00000 -3.12774 D28 0.01187 0.00000 0.00000 -0.00000 -0.00000 0.01187 D29 3.13904 0.00000 0.00000 -0.00000 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0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.459262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964111 7.929945 6.648883 2 9 0 -2.037572 10.789928 2.893218 3 9 0 2.327144 9.578277 -0.075642 4 8 0 1.106924 8.410605 4.411575 5 7 0 1.141252 11.148681 5.065994 6 7 0 2.166195 10.869326 5.895505 7 7 0 2.746613 12.497993 4.439405 8 7 0 -0.478317 7.356336 6.487916 9 7 0 3.707263 4.247013 12.059636 10 6 0 3.101858 11.703118 5.483604 11 6 0 1.508001 12.114924 4.202006 12 6 0 -0.087017 10.386189 5.128828 13 6 0 -0.047947 9.169279 4.169091 14 6 0 -1.327987 8.296892 4.356261 15 6 0 -1.292866 7.067515 3.438572 16 6 0 -1.457407 7.851001 5.789336 17 6 0 -2.195845 7.247670 8.025651 18 6 0 -0.874414 7.014073 7.765973 19 6 0 2.936626 4.718674 11.336189 20 6 0 0.109130 6.433435 8.698340 21 6 0 -0.140602 6.390745 10.075613 22 6 0 0.781077 5.827114 10.943560 23 6 0 1.976453 5.303306 10.438313 24 6 0 2.241953 5.350190 9.066002 25 6 0 1.311245 5.912873 8.205218 26 6 0 0.046135 9.669475 2.732557 27 6 0 1.161516 9.374758 1.949902 28 6 0 1.245201 9.874592 0.659131 29 6 0 0.256640 10.669350 0.100954 30 6 0 -0.860706 10.970354 0.873268 31 6 0 -0.943755 10.468651 2.161018 32 1 0 4.072708 11.744280 5.955819 33 1 0 0.845875 12.498923 3.437783 34 1 0 1.017194 8.018949 5.297470 35 1 0 -2.197833 8.911689 4.109461 36 1 0 -2.752754 7.038239 8.926573 37 1 0 -1.053512 6.817927 10.477058 38 1 0 0.588012 5.797022 12.009904 39 1 0 3.171658 4.944612 8.683171 40 1 0 1.506353 5.947800 7.139665 41 1 0 1.959988 8.766594 2.354914 42 1 0 0.366804 11.039875 -0.911007 43 1 0 -1.666941 11.587371 0.494301 44 1 0 -0.928746 11.038039 4.887277 45 1 0 -0.183397 10.043596 6.160899 46 1 0 -0.398651 6.477198 3.647661 47 1 0 -2.175070 6.444799 3.602908 48 1 0 -1.273727 7.373814 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810717 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670108 4.225453 4.794529 0.000000 5 N 5.451587 3.867116 5.505355 2.815405 0.000000 6 N 5.960502 5.166400 6.111244 3.060950 1.347826 7 N 7.639452 5.310048 5.393176 4.404100 2.188708 8 N 2.556190 5.209865 7.475823 2.817032 4.361967 9 N 9.345987 12.642630 13.326367 9.087909 10.155218 10 C 7.238141 5.827328 6.001695 3.996205 2.079849 11 C 6.595531 4.004950 5.040223 3.731858 1.347073 12 C 4.076932 2.994265 5.793738 2.417205 1.447061 13 C 4.023596 2.865827 4.881198 1.402895 2.477229 14 C 2.840364 2.976447 5.885889 2.438192 3.838432 15 C 3.720610 3.835148 5.635432 2.917125 5.022883 16 C 1.736436 4.166700 7.190568 2.964317 4.260392 17 C 1.717912 6.238150 9.566614 5.032122 5.925679 18 C 2.540383 6.273258 8.849635 4.138597 5.333646 19 C 8.191568 11.527643 12.418418 8.057819 9.158805 20 C 3.985552 7.568805 9.580834 4.825054 6.040924 21 C 4.699343 8.633546 10.922368 6.141456 7.026905 22 C 6.073927 9.868249 11.742418 7.031887 7.936913 23 C 6.757824 10.155978 11.355246 6.836151 7.982968 24 C 6.292909 9.274070 10.072420 5.684903 7.129804 25 C 4.976889 7.950950 9.112622 4.546662 6.107153 26 C 5.236903 2.371300 3.619019 2.351410 2.971912 27 C 6.417842 3.623081 2.345834 2.644315 3.585700 28 C 7.574766 4.074994 1.341005 4.030287 4.588524 29 C 7.794418 3.615893 2.347043 4.940280 5.065957 30 C 6.857560 2.344731 3.605647 4.789937 4.649580 31 C 5.537851 1.354906 4.061304 3.675031 3.639860 32 H 8.034072 6.901148 6.642069 4.721648 3.120891 33 H 6.760378 3.395803 4.802966 4.210791 2.135760 34 H 4.205356 4.773924 5.746113 0.972757 3.140732 35 H 2.828367 2.243372 6.199584 3.356156 4.131414 36 H 2.455134 7.140591 10.644108 6.096369 6.852962 37 H 4.420621 8.617413 11.419625 6.632812 7.269940 38 H 6.775506 10.720857 12.782131 8.051999 8.784316 39 H 7.120266 9.737934 9.944891 5.875607 7.463041 40 H 4.914755 7.351050 8.118788 3.696948 5.610934 41 H 6.586722 4.512665 2.588674 2.254840 3.700625 42 H 8.827151 4.507285 2.583996 5.982534 6.027947 43 H 7.275870 2.555011 4.507107 5.755972 5.383194 44 H 4.111717 2.295066 6.112470 3.357627 2.080643 45 H 3.526757 3.830499 6.738974 2.718772 2.043214 46 H 4.207064 4.674922 5.559643 2.566785 5.119153 47 H 3.479397 4.404851 6.604570 3.910220 5.938444 48 H 4.615498 3.536424 4.889421 3.290635 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436835 6.405717 0.000000 9 N 9.177496 11.272508 7.630926 0.000000 10 C 1.319218 1.359549 5.720211 9.960132 0.000000 11 C 2.202878 1.318052 5.640479 11.335039 2.086254 12 C 2.428617 3.600622 3.343688 10.006105 3.468298 13 C 3.282239 4.354649 2.974715 10.029507 4.250830 14 C 4.603911 5.853078 2.480028 10.054712 5.700596 15 C 5.696964 6.841722 3.169449 10.357571 6.707054 16 C 4.717208 6.410197 1.300509 8.887024 5.976552 17 C 6.056510 8.053257 2.307886 7.753945 7.374190 18 C 5.254230 7.365546 1.381110 6.861773 6.557979 19 C 8.247736 10.398055 6.490366 1.157463 9.113865 20 C 5.636004 7.865984 2.466336 5.387514 6.860067 21 C 6.546168 8.797803 3.730682 4.830941 7.734430 22 C 7.268104 9.521975 4.876203 3.507835 8.350125 23 C 7.187050 9.399126 5.083941 2.596179 8.171492 24 C 6.365427 8.529430 4.251002 3.510837 7.343890 25 C 5.534632 7.720456 2.869712 4.834514 6.643826 26 C 3.992310 4.266899 4.441665 11.393040 4.587091 27 C 4.337152 4.297063 5.230359 11.618145 4.655452 28 C 5.409005 4.840139 6.579275 12.950015 5.483267 29 C 6.104360 5.325980 7.232532 14.005830 6.175504 30 C 5.864742 5.297525 6.688170 13.827671 6.123238 31 C 4.876343 4.788329 5.350251 12.582662 5.378705 32 H 2.098565 2.150842 6.344212 9.674665 1.080385 33 H 3.230979 2.148501 6.123969 12.272649 3.147721 34 H 3.130895 4.877397 2.023060 8.197003 4.237166 35 H 5.105589 6.117025 3.321582 10.946901 6.145492 36 H 6.932581 8.954699 3.349821 7.703171 8.239637 37 H 6.911656 9.119065 4.066200 5.637299 8.128147 38 H 8.099679 10.338037 5.836169 3.483493 9.153905 39 H 6.624521 8.674317 4.894678 3.489131 7.477935 40 H 5.119057 7.192682 2.519458 5.651796 6.197731 41 H 4.123080 4.345943 5.001587 10.847175 4.440241 42 H 7.042407 6.034609 8.308234 15.017963 6.986519 43 H 6.661946 5.989369 7.432221 14.714615 6.902751 44 H 3.259394 3.979990 4.039786 10.911157 4.128402 45 H 2.504566 4.191964 2.723102 9.139623 3.742411 46 H 5.560758 6.838824 2.974270 9.622556 6.552442 47 H 6.609011 7.846264 3.468882 10.533203 7.683288 48 H 6.028153 6.827845 4.174210 11.317447 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822716 3.914669 2.549686 1.534522 0.000000 16 C 5.430865 2.956588 2.519847 1.506411 2.483349 17 C 7.213106 4.763302 4.814468 3.913882 4.678582 18 C 6.663065 4.352665 4.273818 3.671170 4.347914 19 C 10.375069 8.932775 8.948902 8.928043 9.261642 20 C 7.379240 5.329555 5.293733 4.938768 5.480221 21 C 8.365607 6.359020 6.528081 6.144450 6.770233 22 C 9.247353 7.439749 7.599394 7.344417 7.884459 23 C 9.247113 7.634411 7.638526 7.541368 7.924472 24 C 8.364136 6.803435 6.618824 6.603725 6.863828 25 C 7.384433 5.606235 5.361148 5.240569 5.552973 26 C 3.205706 2.504700 1.524034 2.531523 3.010246 27 C 3.563780 3.561937 2.535709 3.626290 3.682866 28 C 4.200013 4.691985 3.806509 4.772756 4.695397 29 C 4.524844 5.047554 4.346577 5.123206 5.149163 30 C 4.242795 4.364589 3.842772 4.415540 4.690384 31 C 3.589840 3.090097 2.554055 3.111794 3.649898 32 H 3.129051 4.453273 5.177145 6.603830 7.549706 33 H 1.081621 2.862440 3.524238 4.819371 5.837329 34 H 4.268248 2.617546 1.931586 2.542243 3.114018 35 H 4.899233 2.769261 2.166084 1.093398 2.161027 36 H 8.139306 5.721695 5.872900 4.949942 5.678934 37 H 8.602081 6.501551 6.806648 6.302922 7.046976 38 H 10.085907 8.298513 8.558908 8.276391 8.866769 39 H 8.617538 7.270699 6.970694 7.085671 7.207254 40 H 6.831051 5.126557 4.649525 4.615090 4.773624 41 H 3.850630 3.808926 2.735909 3.877730 3.826519 42 H 5.347986 6.092033 5.429415 6.175790 6.119884 43 H 4.909750 5.041610 4.687472 5.084966 5.407195 44 H 2.750820 1.091679 2.187204 2.820506 4.242216 45 H 3.314889 1.091709 2.179466 2.760031 4.183186 46 H 5.977171 4.191799 2.764450 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724373 1.399727 26 C 3.861526 6.237665 5.764881 10.338658 6.787230 27 C 4.890996 7.260241 6.598827 10.626971 7.436418 28 C 6.141499 8.544421 7.948744 11.976810 8.818225 29 C 6.575617 8.973484 8.566963 12.993205 9.585395 30 C 5.852704 8.172977 7.947435 12.766204 9.097031 31 C 4.503401 6.807083 6.584409 11.502320 7.754233 32 H 6.765169 7.987395 7.079939 8.921783 7.171921 33 H 5.695444 7.607644 7.195568 11.282213 8.062655 34 H 2.528593 4.285027 3.268250 7.144379 3.860615 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877627 4.636228 2.672975 3.405275 40 H 3.772192 4.022550 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354898 9.899636 7.007736 42 H 7.641417 10.040510 9.645604 14.019821 10.659514 43 H 6.483962 8.708270 8.626724 13.635188 9.850063 44 H 3.354162 5.081519 4.947944 9.821606 6.066611 45 H 2.562934 3.917199 3.497396 8.054376 4.422380 46 H 2.755916 4.794824 4.180320 8.563291 5.076329 47 H 2.696834 4.495074 4.398510 9.429347 5.584007 48 H 3.437352 5.711761 5.402546 10.237532 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043968 9.095299 9.064669 7.974357 6.757409 27 C 8.753686 9.675557 9.449548 8.246416 7.150947 28 C 10.135471 11.061961 10.819601 9.598917 8.523086 29 C 10.860852 11.886312 11.773410 10.611646 9.455970 30 C 10.304103 11.426249 11.474101 10.408344 9.168041 31 C 8.939530 10.082260 10.184401 9.166580 7.897626 32 H 7.961472 8.409832 8.122388 7.342295 6.833066 33 H 9.074347 10.042606 10.102600 9.204905 8.143774 34 H 5.179014 6.061206 5.892636 4.777462 3.602363 35 H 6.795758 8.068049 8.396395 7.547402 6.171041 36 H 2.926241 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346637 9.153974 8.794088 7.535916 6.541456 42 H 11.940590 12.956669 12.818200 11.637414 10.501603 43 H 11.006188 12.180327 12.314510 11.298493 10.026353 44 H 7.009804 8.170423 8.493606 7.737358 6.503355 45 H 5.354451 6.448471 6.740294 6.029097 4.845211 46 H 6.433711 7.419199 7.289176 6.131995 4.900361 47 H 6.785123 7.937601 8.078422 7.110110 5.798155 48 H 7.830425 8.931629 8.923135 7.811596 6.529207 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559453 5.489721 6.288516 7.070876 7.125297 33 H 3.023690 3.474741 3.842847 3.850839 3.438848 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018162 4.061891 36 H 7.288555 8.333953 9.611407 10.006647 9.159536 37 H 8.325734 9.173664 10.536553 11.145111 10.464827 38 H 10.067705 10.692648 12.078845 12.871382 12.364740 39 H 8.216022 8.306850 9.612552 10.720280 10.656646 40 H 5.950269 6.228691 7.581900 8.567279 8.372380 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732431 3.970374 4.894575 4.944690 4.015156 45 H 3.456324 4.470864 5.686730 6.108038 5.410792 46 H 3.350505 3.703020 4.814129 5.530161 5.300868 47 H 4.011209 4.738132 5.668117 6.001977 5.446020 48 H 2.670072 3.182463 3.949124 4.294573 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862889 4.853654 0.000000 35 H 2.791644 7.124065 4.752216 3.541857 0.000000 36 H 7.798266 8.806767 8.537917 5.323973 5.198300 37 H 9.082750 8.425479 9.242985 5.705997 6.799970 38 H 11.007769 9.174145 10.884081 7.083637 8.937509 39 H 9.486312 7.381452 9.486357 5.055317 8.092462 40 H 7.157378 6.448787 7.553633 2.814714 5.629189 41 H 3.371398 5.128032 4.042788 3.179068 4.515194 42 H 3.388392 7.834743 4.611973 6.934998 6.025914 43 H 2.133653 7.924416 3.976085 6.558098 4.528852 44 H 2.785124 5.162858 2.717442 3.615224 2.595563 45 H 4.093637 4.587899 3.808332 2.507214 3.089913 46 H 4.294059 7.284422 6.152566 2.665236 3.062199 47 H 4.448210 8.523815 6.767997 3.942086 2.518464 48 H 3.120807 7.771665 5.644184 3.757203 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879624 10.194092 7.491497 5.571825 42 H 11.068998 12.228252 13.945837 11.707591 9.593806 43 H 9.642448 11.080583 13.085184 11.601546 9.275528 44 H 5.970035 7.005038 8.972214 8.267525 6.075648 45 H 4.825217 5.458138 7.269066 6.604383 4.537486 46 H 5.807193 6.869178 8.447677 6.360211 4.012904 47 H 5.387699 6.975031 8.873095 7.526429 5.129185 48 H 6.709989 8.108904 9.924239 8.078589 5.685026 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550863 7.162900 6.057596 1.779488 0.000000 46 H 3.532097 6.495028 6.137272 4.755936 4.368282 47 H 4.903767 6.924686 6.030562 4.929582 4.843698 48 H 3.521079 5.198990 4.637156 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2238649900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000009 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2232 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000004303 -0.000002094 2 9 -0.000001169 -0.000001927 -0.000000585 3 9 0.000001991 0.000004334 0.000001512 4 8 0.000000777 0.000001369 0.000000334 5 7 -0.000002852 0.000001123 0.000001456 6 7 -0.000003177 0.000002131 0.000001996 7 7 -0.000004137 0.000003522 0.000002937 8 7 0.000000866 -0.000001200 -0.000000883 9 7 0.000001263 0.000001664 0.000000487 10 6 -0.000003814 0.000003021 0.000002552 11 6 -0.000003328 0.000001635 0.000001806 12 6 -0.000002096 -0.000000339 0.000000522 13 6 0.000000097 0.000000018 -0.000000041 14 6 0.000000734 -0.000001610 -0.000001079 15 6 0.000002931 -0.000001225 -0.000001509 16 6 0.000000650 -0.000002291 -0.000001299 17 6 -0.000000059 -0.000004034 -0.000002014 18 6 0.000000445 -0.000002214 -0.000001235 19 6 0.000000905 0.000001086 -0.000000167 20 6 0.000000595 -0.000001432 -0.000000891 21 6 -0.000000157 -0.000002270 -0.000000896 22 6 0.000000193 -0.000001559 -0.000000722 23 6 0.000000983 0.000000142 -0.000000164 24 6 0.000001768 0.000000937 0.000000200 25 6 0.000001610 0.000000148 -0.000000378 26 6 0.000000226 0.000000684 0.000000314 27 6 0.000000956 0.000002271 0.000000797 28 6 0.000001221 0.000002795 0.000001033 29 6 0.000000464 0.000001839 0.000000783 30 6 -0.000000257 0.000000241 0.000000185 31 6 -0.000000350 -0.000000300 0.000000003 32 1 -0.000004132 0.000004266 0.000003311 33 1 -0.000003582 0.000001298 0.000001711 34 1 0.000000688 0.000000868 0.000000259 35 1 0.000000324 -0.000002543 -0.000001304 36 1 -0.000000254 -0.000004939 -0.000002337 37 1 -0.000000906 -0.000003491 -0.000001425 38 1 -0.000000590 -0.000002066 -0.000000894 39 1 0.000002342 0.000002280 0.000000352 40 1 0.000002095 0.000000816 -0.000000265 41 1 0.000001523 0.000003007 0.000001027 42 1 0.000000709 0.000002345 0.000000901 43 1 -0.000000732 -0.000000579 -0.000000057 44 1 -0.000002630 -0.000001306 0.000000202 45 1 -0.000002215 -0.000000891 0.000000237 46 1 0.000003457 -0.000000229 -0.000001160 47 1 0.000003550 -0.000002295 -0.000002200 48 1 0.000003123 -0.000000796 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004939 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000097 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 2.27D-11 DEPred=-9.46D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.74743517D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.541058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964133 7.929884 6.648864 2 9 0 -2.037567 10.789949 2.893233 3 9 0 2.327127 9.578270 -0.075648 4 8 0 1.106914 8.410590 4.411566 5 7 0 1.141275 11.148658 5.065994 6 7 0 2.166210 10.869300 5.895512 7 7 0 2.746657 12.497942 4.439397 8 7 0 -0.478321 7.356349 6.487919 9 7 0 3.707285 4.247092 12.059658 10 6 0 3.101887 11.703072 5.483604 11 6 0 1.508042 12.114883 4.201993 12 6 0 -0.087004 10.386182 5.128833 13 6 0 -0.047952 9.169275 4.169091 14 6 0 -1.328000 8.296901 4.356263 15 6 0 -1.292902 7.067532 3.438559 16 6 0 -1.457416 7.850996 5.789334 17 6 0 -2.195865 7.247609 8.025630 18 6 0 -0.874423 7.014056 7.765966 19 6 0 2.936643 4.718734 11.336203 20 6 0 0.109127 6.433436 8.698339 21 6 0 -0.140626 6.390711 10.075608 22 6 0 0.781060 5.827098 10.943559 23 6 0 1.976463 5.303345 10.438321 24 6 0 2.241985 5.350263 9.066017 25 6 0 1.311270 5.912926 8.205227 26 6 0 0.046130 9.669477 2.732559 27 6 0 1.161504 9.374753 1.949899 28 6 0 1.245190 9.874593 0.659131 29 6 0 0.256635 10.669365 0.100962 30 6 0 -0.860704 10.970376 0.873281 31 6 0 -0.943755 10.468667 2.161029 32 1 0 4.072735 11.744227 5.955823 33 1 0 0.845924 12.498880 3.437763 34 1 0 1.017187 8.018941 5.297466 35 1 0 -2.197842 8.911710 4.109477 36 1 0 -2.752779 7.038149 8.926543 37 1 0 -1.053559 6.817852 10.477045 38 1 0 0.587979 5.796981 12.009899 39 1 0 3.171711 4.944728 8.683193 40 1 0 1.506395 5.947880 7.139678 41 1 0 1.959971 8.766577 2.354904 42 1 0 0.366800 11.039895 -0.910997 43 1 0 -1.666934 11.587405 0.494321 44 1 0 -0.928727 11.038043 4.887290 45 1 0 -0.183381 10.043585 6.160902 46 1 0 -0.398689 6.477205 3.647630 47 1 0 -2.175109 6.444822 3.602901 48 1 0 -1.273775 7.373843 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810744 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670118 4.225452 4.794527 0.000000 5 N 5.451638 3.867117 5.505347 2.815399 0.000000 6 N 5.960548 5.166402 6.111252 3.060957 1.347826 7 N 7.639504 5.310052 5.393155 4.404087 2.188708 8 N 2.556190 5.209858 7.475820 2.817026 4.361946 9 N 9.345987 12.642612 13.326363 9.087901 10.155164 10 C 7.238189 5.827331 6.001693 3.996201 2.079849 11 C 6.595586 4.004952 5.040191 3.731838 1.347073 12 C 4.076980 2.994265 5.793735 2.417204 1.447062 13 C 4.023615 2.865827 4.881197 1.402894 2.477226 14 C 2.840361 2.976446 5.885890 2.438194 3.838431 15 C 3.720581 3.835139 5.635430 2.917132 5.022882 16 C 1.736437 4.166704 7.190567 2.964317 4.260398 17 C 1.717912 6.238168 9.566617 5.032130 5.925718 18 C 2.540383 6.273261 8.849635 4.138599 5.333650 19 C 8.191569 11.527626 12.418412 8.057810 9.158755 20 C 3.985553 7.568801 9.580833 4.825053 6.040909 21 C 4.699343 8.633550 10.922377 6.141468 7.026917 22 C 6.073927 9.868246 11.742425 7.031895 7.936909 23 C 6.757825 10.155965 11.355241 6.836144 7.982928 24 C 6.292912 9.274050 10.072404 5.684883 7.129736 25 C 4.976892 7.950933 9.112607 4.546641 6.107092 26 C 5.236918 2.371300 3.619019 2.351409 2.971907 27 C 6.417850 3.623081 2.345834 2.644314 3.585693 28 C 7.574774 4.074995 1.341005 4.030285 4.588516 29 C 7.794429 3.615893 2.347044 4.940278 5.065950 30 C 6.857577 2.344731 3.605648 4.789936 4.649574 31 C 5.537871 1.354906 4.061305 3.675030 3.639857 32 H 8.034117 6.901151 6.642075 4.721648 3.120891 33 H 6.760432 3.395802 4.802914 4.210764 2.135760 34 H 4.205369 4.773923 5.746112 0.972758 3.140717 35 H 2.828369 2.243373 6.199590 3.356157 4.131412 36 H 2.455134 7.140613 10.644111 6.096379 6.853013 37 H 4.420620 8.617426 11.419644 6.632834 7.269983 38 H 6.775505 10.720859 12.782145 8.052012 8.784327 39 H 7.120269 9.737906 9.944865 5.875575 7.462945 40 H 4.914759 7.351027 8.118760 3.696907 5.610844 41 H 6.586726 4.512665 2.588674 2.254838 3.700619 42 H 8.827162 4.507285 2.583996 5.982532 6.027940 43 H 7.275891 2.555012 4.507107 5.755971 5.383189 44 H 4.111773 2.295068 6.112469 3.357627 2.080644 45 H 3.526815 3.830499 6.738971 2.718770 2.043214 46 H 4.207040 4.674911 5.559629 2.566790 5.119151 47 H 3.479347 4.404847 6.604571 3.910225 5.938444 48 H 4.615469 3.536408 4.889427 3.290648 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436813 6.405693 0.000000 9 N 9.177431 11.272432 7.630927 0.000000 10 C 1.319218 1.359549 5.720187 9.960052 0.000000 11 C 2.202878 1.318052 5.640456 11.334977 2.086253 12 C 2.428616 3.600623 3.343671 10.006068 3.468297 13 C 3.282244 4.354644 2.974707 10.029493 4.250829 14 C 4.603915 5.853075 2.480030 10.054718 5.700596 15 C 5.696974 6.841715 3.169472 10.357611 6.707056 16 C 4.717213 6.410201 1.300509 8.887025 5.976554 17 C 6.056546 8.053297 2.307886 7.753945 7.374227 18 C 5.254232 7.365548 1.381111 6.861773 6.557979 19 C 8.247675 10.397986 6.490366 1.157463 9.113792 20 C 5.635984 7.865964 2.466337 5.387514 6.860044 21 C 6.546178 8.797815 3.730684 4.830939 7.734440 22 C 7.268096 9.521967 4.876205 3.507833 8.350115 23 C 7.187000 9.399071 5.083943 2.596179 8.171433 24 C 6.365344 8.529339 4.251004 3.510837 7.343793 25 C 5.534559 7.720379 2.869713 4.834515 6.643743 26 C 3.992316 4.266891 4.441659 11.393028 4.587091 27 C 4.337161 4.297048 5.230354 11.618138 4.655451 28 C 5.409012 4.840121 6.579272 12.950008 5.483265 29 C 6.104364 5.325966 7.232528 14.005820 6.175503 30 C 5.864745 5.297518 6.688166 13.827657 6.123238 31 C 4.876346 4.788325 5.350246 12.582648 5.378705 32 H 2.098565 2.150842 6.344187 9.674574 1.080385 33 H 3.230978 2.148501 6.123945 12.272590 3.147721 34 H 3.130888 4.877376 2.023055 8.196994 4.237150 35 H 5.105588 6.117024 3.321579 10.946897 6.145491 36 H 6.932627 8.954754 3.349820 7.703171 8.239687 37 H 6.911699 9.119115 4.066203 5.637296 8.128195 38 H 8.099689 10.338050 5.836170 3.483490 9.153916 39 H 6.624406 8.674188 4.894678 3.489133 7.477798 40 H 5.118953 7.192572 2.519459 5.651796 6.197614 41 H 4.123091 4.345926 5.001582 10.847170 4.440240 42 H 7.042411 6.034595 8.308231 15.017953 6.986517 43 H 6.661947 5.989365 7.432217 14.714600 6.902751 44 H 3.259390 3.979995 4.039772 10.911118 4.128402 45 H 2.504559 4.191965 2.723081 9.139581 3.742407 46 H 5.560771 6.838813 2.974302 9.622611 6.552443 47 H 6.609018 7.846258 3.468905 10.533248 7.683288 48 H 6.028167 6.827839 4.174230 11.317490 6.888952 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331487 1.550320 0.000000 14 C 4.758563 2.549908 1.560319 0.000000 15 C 5.822703 3.914671 2.549686 1.534522 0.000000 16 C 5.430868 2.956596 2.519849 1.506411 2.483349 17 C 7.213147 4.763337 4.814481 3.913881 4.678567 18 C 6.663069 4.352670 4.273820 3.671172 4.347923 19 C 10.375012 8.932741 8.948889 8.928047 9.261678 20 C 7.379223 5.329545 5.293730 4.938771 5.480241 21 C 8.365620 6.359029 6.528089 6.144455 6.770246 22 C 9.247348 7.439746 7.599396 7.344422 7.884479 23 C 9.247068 7.634383 7.638516 7.541372 7.924505 24 C 8.364059 6.803388 6.618802 6.603730 6.863870 25 C 7.384366 5.606192 5.361127 5.240573 5.553012 26 C 3.205688 2.504699 1.524033 2.531524 3.010242 27 C 3.563753 3.561935 2.535709 3.626290 3.682864 28 C 4.199984 4.691982 3.806509 4.772757 4.695394 29 C 4.524821 5.047550 4.346576 5.123206 5.149158 30 C 4.242780 4.364586 3.842772 4.415540 4.690377 31 C 3.589829 3.090095 2.554055 3.111795 3.649891 32 H 3.129050 4.453272 5.177147 6.603832 7.549712 33 H 1.081621 2.862440 3.524220 4.819359 5.837304 34 H 4.268225 2.617539 1.931585 2.542249 3.114037 35 H 4.899231 2.769259 2.166084 1.093398 2.161027 36 H 8.139361 5.721738 5.872915 4.949940 5.678914 37 H 8.602128 6.501583 6.806667 6.302926 7.046978 38 H 10.085921 8.298521 8.558916 8.276395 8.866785 39 H 8.617429 7.270635 6.970663 7.085675 7.207305 40 H 6.830954 5.126495 4.649491 4.615094 4.773674 41 H 3.850602 3.808925 2.735909 3.877730 3.826519 42 H 5.347963 6.092029 5.429414 6.175791 6.119879 43 H 4.909740 5.041608 4.687472 5.084967 5.407189 44 H 2.750829 1.091679 2.187206 2.820509 4.242217 45 H 3.314892 1.091709 2.179466 2.760033 4.183190 46 H 5.977153 4.191802 2.764449 2.162653 1.091702 47 H 6.787791 4.714124 3.502572 2.171484 1.092275 48 H 5.787788 4.240591 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455439 2.420775 23 C 6.316260 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456649 2.420234 25 C 4.154308 3.756811 2.486502 3.724372 1.399728 26 C 3.861528 6.237675 5.764882 10.338647 6.787227 27 C 4.890996 7.260246 6.598828 10.626962 7.436416 28 C 6.141499 8.544426 7.948745 11.976801 8.818224 29 C 6.575618 8.973491 8.566964 12.993194 9.585392 30 C 5.852707 8.172989 7.947438 12.766190 9.097029 31 C 4.503404 6.807096 6.584411 11.502306 7.754229 32 H 6.765171 7.987429 7.079937 8.921700 7.171895 33 H 5.695445 7.607684 7.195571 11.282161 8.062639 34 H 2.528597 4.285037 3.268253 7.144370 3.860614 35 H 2.120204 4.255055 4.326944 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772195 4.022553 2.682771 4.600786 2.148847 41 H 4.930734 7.192731 6.354897 9.899629 7.007734 42 H 7.641419 10.040518 9.645606 14.019810 10.659512 43 H 6.483966 8.708285 8.626727 13.635174 9.850061 44 H 3.354172 5.081556 4.947949 9.821570 6.066601 45 H 2.562943 3.917242 3.497402 8.054336 4.422367 46 H 2.755920 4.794815 4.180338 8.563342 5.076362 47 H 2.696831 4.495045 4.398514 9.429388 5.584027 48 H 3.437351 5.711746 5.402554 10.237571 6.526037 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095302 9.064660 7.974338 6.757392 27 C 8.753695 9.675562 9.449541 8.246398 7.150929 28 C 10.135480 11.061966 10.819595 9.598901 8.523071 29 C 10.860859 11.886315 11.773402 10.611629 9.455954 30 C 10.304109 11.426250 11.474091 10.408327 9.168026 31 C 8.939536 10.082261 10.184390 9.166562 7.897610 32 H 7.961480 8.409818 8.122321 7.342188 6.832977 33 H 9.074359 10.042602 10.102558 9.204833 8.143712 34 H 5.179025 6.061213 5.892629 4.777442 3.602340 35 H 6.795755 8.068046 8.396392 7.547401 6.171040 36 H 2.926239 4.245352 5.259350 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346647 9.153981 8.794083 7.535899 6.541438 42 H 11.940598 12.956673 12.818192 11.637398 10.501589 43 H 11.006194 12.180328 12.314500 11.298476 10.026339 44 H 7.009810 8.170417 8.493577 7.737313 6.503316 45 H 5.354460 6.448466 6.740262 6.029044 4.845161 46 H 6.433737 7.419233 7.289224 6.132053 4.900414 47 H 6.785129 7.937618 8.078459 7.110163 5.798203 48 H 7.830439 8.931651 8.923170 7.811640 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489727 6.288521 7.070880 7.125300 33 H 3.023657 3.474695 3.842797 3.850795 3.438818 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739621 4.020372 4.968551 5.018167 4.061897 36 H 7.288567 8.333960 9.611414 10.006657 9.159551 37 H 8.325751 9.173683 10.536572 11.145127 10.464843 38 H 10.067713 10.692660 12.078857 12.871391 12.364746 39 H 8.215994 8.306822 9.612525 10.720253 10.656619 40 H 5.950240 6.228661 7.581873 8.567255 8.372357 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894575 4.944688 4.015155 45 H 3.456323 4.470861 5.686727 6.108035 5.410790 46 H 3.350495 3.703009 4.814116 5.530146 5.300854 47 H 4.011209 4.738132 5.668118 6.001977 5.446019 48 H 2.670071 3.182468 3.949126 4.294568 3.925147 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992451 4.162024 0.000000 34 H 4.436630 4.862876 4.853626 0.000000 35 H 2.791649 7.124064 4.752211 3.541859 0.000000 36 H 7.798282 8.806815 8.537971 5.323984 5.198299 37 H 9.082766 8.425527 9.243031 5.706019 6.799967 38 H 11.007775 9.174153 10.884094 7.083649 8.937505 39 H 9.486284 7.381299 9.486256 5.055285 8.092461 40 H 7.157353 6.448663 7.553543 2.814670 5.629190 41 H 3.371398 5.128039 4.042743 3.179067 4.515197 42 H 3.388391 7.834747 4.611931 6.934996 6.025921 43 H 2.133654 7.924419 3.976065 6.558098 4.528858 44 H 2.785124 5.162856 2.717455 3.615219 2.595562 45 H 4.093635 4.587893 3.808337 2.507204 3.089910 46 H 4.294048 7.284429 6.152534 2.665260 3.062199 47 H 4.448208 8.523819 6.767978 3.942101 2.518465 48 H 3.120797 7.771677 5.644154 3.757225 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482343 0.000000 41 H 8.269457 8.879643 10.194106 7.491468 5.571791 42 H 11.069008 12.228269 13.945846 11.707565 9.593783 43 H 9.642466 11.080598 13.085189 11.601520 9.275507 44 H 5.970082 7.005067 8.972218 8.267464 6.075594 45 H 4.825269 5.458173 7.269072 6.604312 4.537417 46 H 5.807178 6.869192 8.447707 6.360278 4.012970 47 H 5.387662 6.975018 8.873103 7.526496 5.129251 48 H 6.709968 8.108907 9.924256 8.078643 5.685075 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941256 4.488310 0.000000 45 H 4.550861 7.162897 6.057595 1.779487 0.000000 46 H 3.532088 6.495013 6.137259 4.755937 4.368290 47 H 4.903767 6.924686 6.030561 4.929584 4.843702 48 H 3.521089 5.198985 4.637144 4.447559 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244231342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000029 -0.000018 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2754 388. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000004554 -0.000002200 2 9 -0.000001216 -0.000001826 -0.000000500 3 9 0.000001958 0.000004376 0.000001492 4 8 0.000000700 0.000000984 0.000000628 5 7 -0.000003075 0.000001270 0.000001281 6 7 -0.000002585 0.000001725 0.000001723 7 7 -0.000003895 0.000002368 0.000002451 8 7 0.000000695 -0.000001463 -0.000000951 9 7 0.000001158 0.000001684 0.000000184 10 6 -0.000003843 0.000003984 0.000003265 11 6 -0.000004126 0.000002173 0.000002539 12 6 -0.000001769 -0.000000715 0.000000152 13 6 -0.000000446 0.000000258 0.000000142 14 6 0.000001509 -0.000001516 -0.000000941 15 6 0.000002850 -0.000001119 -0.000001290 16 6 0.000000403 -0.000002175 -0.000001152 17 6 0.000000008 -0.000003760 -0.000001695 18 6 0.000000459 -0.000002342 -0.000001373 19 6 0.000001353 0.000000795 0.000000627 20 6 0.000000615 -0.000001431 -0.000000800 21 6 -0.000000104 -0.000002247 -0.000001255 22 6 -0.000000014 -0.000001379 -0.000000855 23 6 0.000000938 0.000000170 -0.000000237 24 6 0.000001430 0.000001108 -0.000000183 25 6 0.000001491 0.000000170 -0.000000360 26 6 0.000000160 0.000000583 0.000000013 27 6 0.000001235 0.000002103 0.000000724 28 6 0.000000907 0.000002857 0.000001121 29 6 0.000000811 0.000001886 0.000000524 30 6 -0.000000185 0.000000182 0.000000291 31 6 -0.000000540 -0.000000383 -0.000000153 32 1 -0.000004060 0.000004246 0.000003330 33 1 -0.000003469 0.000001468 0.000001674 34 1 0.000000674 0.000000929 0.000000077 35 1 0.000000285 -0.000002468 -0.000001419 36 1 -0.000000224 -0.000004900 -0.000002296 37 1 -0.000000902 -0.000003406 -0.000001406 38 1 -0.000000535 -0.000002061 -0.000000775 39 1 0.000002430 0.000002162 0.000000368 40 1 0.000002060 0.000000790 -0.000000266 41 1 0.000001459 0.000003139 0.000001011 42 1 0.000000685 0.000002303 0.000000986 43 1 -0.000000815 -0.000000600 -0.000000041 44 1 -0.000002766 -0.000001228 0.000000032 45 1 -0.000002198 -0.000000777 0.000000349 46 1 0.000003499 -0.000000171 -0.000001184 47 1 0.000003516 -0.000002350 -0.000002215 48 1 0.000003210 -0.000000841 -0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004900 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000723 RMS 0.000000115 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.41D-11 DEPred=-4.54D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.99146592D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584585D-03 Quartic linear search produced a step of -0.70222. Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 0.00000 -0.00000 1.90550 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D101 -3.10694 0.00000 -0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.655354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964114 7.929935 6.648879 2 9 0 -2.037571 10.789936 2.893224 3 9 0 2.327134 9.578275 -0.075648 4 8 0 1.106923 8.410604 4.411572 5 7 0 1.141258 11.148676 5.065994 6 7 0 2.166199 10.869319 5.895506 7 7 0 2.746627 12.497976 4.439400 8 7 0 -0.478318 7.356339 6.487917 9 7 0 3.707266 4.247034 12.059644 10 6 0 3.101867 11.703103 5.483602 11 6 0 1.508013 12.114912 4.202001 12 6 0 -0.087014 10.386189 5.128828 13 6 0 -0.047948 9.169280 4.169091 14 6 0 -1.327988 8.296894 4.356261 15 6 0 -1.292869 7.067516 3.438571 16 6 0 -1.457407 7.851002 5.789336 17 6 0 -2.195850 7.247658 8.025646 18 6 0 -0.874416 7.014069 7.765972 19 6 0 2.936628 4.718688 11.336194 20 6 0 0.109128 6.433434 8.698340 21 6 0 -0.140611 6.390731 10.075612 22 6 0 0.781069 5.827104 10.943560 23 6 0 1.976454 5.303315 10.438316 24 6 0 2.241962 5.350212 9.066008 25 6 0 1.311253 5.912889 8.205221 26 6 0 0.046133 9.669477 2.732557 27 6 0 1.161511 9.374757 1.949899 28 6 0 1.245194 9.874593 0.659129 29 6 0 0.256635 10.669356 0.100955 30 6 0 -0.860708 10.970362 0.873272 31 6 0 -0.943756 10.468658 2.161021 32 1 0 4.072717 11.744261 5.955818 33 1 0 0.845890 12.498912 3.437776 34 1 0 1.017192 8.018948 5.297468 35 1 0 -2.197835 8.911690 4.109462 36 1 0 -2.752761 7.038221 8.926566 37 1 0 -1.053529 6.817900 10.477054 38 1 0 0.587998 5.797003 12.009902 39 1 0 3.171674 4.944648 8.683179 40 1 0 1.506367 5.947827 7.139671 41 1 0 1.959982 8.766590 2.354907 42 1 0 0.366797 11.039882 -0.911005 43 1 0 -1.666943 11.587383 0.494308 44 1 0 -0.928741 11.038042 4.887279 45 1 0 -0.183394 10.043595 6.160899 46 1 0 -0.398656 6.477197 3.647662 47 1 0 -2.175075 6.444803 3.602906 48 1 0 -1.273727 7.373816 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810720 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670110 4.225452 4.794529 0.000000 5 N 5.451596 3.867114 5.505356 2.815401 0.000000 6 N 5.960508 5.166399 6.111250 3.060948 1.347826 7 N 7.639461 5.310048 5.393171 4.404091 2.188708 8 N 2.556190 5.209864 7.475824 2.817033 4.361962 9 N 9.345987 12.642626 13.326373 9.087910 10.155206 10 C 7.238148 5.827328 6.001697 3.996198 2.079849 11 C 6.595541 4.004950 5.040215 3.731848 1.347073 12 C 4.076940 2.994263 5.793739 2.417205 1.447061 13 C 4.023599 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976449 5.885887 2.438192 3.838431 15 C 3.720605 3.835153 5.635429 2.917125 5.022882 16 C 1.736436 4.166701 7.190568 2.964318 4.260392 17 C 1.717912 6.238152 9.566615 5.032125 5.925687 18 C 2.540383 6.273258 8.849637 4.138600 5.333647 19 C 8.191569 11.527639 12.418422 8.057819 9.158794 20 C 3.985553 7.568805 9.580837 4.825057 6.040922 21 C 4.699343 8.633548 10.922375 6.141464 7.026912 22 C 6.073927 9.868249 11.742425 7.031893 7.936917 23 C 6.757824 10.155975 11.355250 6.836152 7.982960 24 C 6.292911 9.274065 10.072420 5.684900 7.129786 25 C 4.976891 7.950945 9.112621 4.546659 6.107136 26 C 5.236905 2.371300 3.619019 2.351410 2.971911 27 C 6.417842 3.623081 2.345834 2.644316 3.585700 28 C 7.574765 4.074994 1.341006 4.030287 4.588524 29 C 7.794418 3.615893 2.347044 4.940280 5.065957 30 C 6.857561 2.344731 3.605647 4.789938 4.649579 31 C 5.537853 1.354906 4.061305 3.675030 3.639859 32 H 8.034078 6.901147 6.642073 4.721641 3.120891 33 H 6.760388 3.395803 4.802952 4.210781 2.135760 34 H 4.205358 4.773923 5.746113 0.972757 3.140728 35 H 2.828368 2.243374 6.199582 3.356156 4.131416 36 H 2.455134 7.140594 10.644109 6.096373 6.852973 37 H 4.420620 8.617418 11.419635 6.632822 7.269958 38 H 6.775506 10.720859 12.782141 8.052007 8.784325 39 H 7.120268 9.737926 9.944888 5.875600 7.463014 40 H 4.914757 7.351043 8.118783 3.696938 5.610907 41 H 6.586722 4.512665 2.588674 2.254840 3.700627 42 H 8.827151 4.507285 2.583996 5.982534 6.027947 43 H 7.275872 2.555011 4.507107 5.755972 5.383193 44 H 4.111728 2.295063 6.112469 3.357627 2.080643 45 H 3.526767 3.830495 6.738975 2.718772 2.043214 46 H 4.207057 4.674927 5.559645 2.566786 5.119152 47 H 3.479390 4.404854 6.604566 3.910221 5.938443 48 H 4.615494 3.536430 4.889415 3.290631 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436829 6.405710 0.000000 9 N 9.177480 11.272488 7.630926 0.000000 10 C 1.319218 1.359549 5.720204 9.960111 0.000000 11 C 2.202878 1.318052 5.640474 11.335024 2.086254 12 C 2.428617 3.600622 3.343686 10.006098 3.468298 13 C 3.282238 4.354645 2.974715 10.029505 4.250827 14 C 4.603910 5.853076 2.480028 10.054713 5.700594 15 C 5.696962 6.841716 3.169451 10.357576 6.707049 16 C 4.717206 6.410195 1.300509 8.887024 5.976549 17 C 6.056517 8.053265 2.307886 7.753945 7.374197 18 C 5.254230 7.365546 1.381110 6.861773 6.557978 19 C 8.247721 10.398037 6.490365 1.157463 9.113846 20 C 5.635999 7.865980 2.466337 5.387514 6.860061 21 C 6.546175 8.797810 3.730683 4.830940 7.734437 22 C 7.268106 9.521977 4.876204 3.507834 8.350126 23 C 7.187039 9.399112 5.083942 2.596179 8.171477 24 C 6.365404 8.529403 4.251002 3.510837 7.343861 25 C 5.534610 7.720432 2.869711 4.834514 6.643801 26 C 3.992311 4.266895 4.441665 11.393040 4.587090 27 C 4.337157 4.297058 5.230359 11.618148 4.655451 28 C 5.409009 4.840134 6.579276 12.950019 5.483268 29 C 6.104363 5.325977 7.232532 14.005832 6.175505 30 C 5.864743 5.297523 6.688171 13.827670 6.123239 31 C 4.876344 4.788327 5.350251 12.582661 5.378704 32 H 2.098565 2.150842 6.344203 9.674641 1.080385 33 H 3.230979 2.148501 6.123964 12.272635 3.147721 34 H 3.130891 4.877389 2.023060 8.197003 4.237159 35 H 5.105590 6.117026 3.321582 10.946901 6.145493 36 H 6.932589 8.954711 3.349821 7.703172 8.239647 37 H 6.911673 9.119085 4.066202 5.637297 8.128166 38 H 8.099688 10.338047 5.836170 3.483492 9.153914 39 H 6.624487 8.674277 4.894677 3.489132 7.477893 40 H 5.119024 7.192646 2.519457 5.651796 6.197692 41 H 4.123086 4.345937 5.001588 10.847180 4.440241 42 H 7.042410 6.034606 8.308235 15.017965 6.986520 43 H 6.661946 5.989368 7.432221 14.714613 6.902752 44 H 3.259393 3.979992 4.039786 10.911150 4.128403 45 H 2.504564 4.191965 2.723099 9.139615 3.742411 46 H 5.560757 6.838818 2.974271 9.622560 6.552437 47 H 6.609010 7.846259 3.468886 10.533212 7.683284 48 H 6.028151 6.827838 4.174211 11.317450 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822711 3.914670 2.549685 1.534522 0.000000 16 C 5.430864 2.956590 2.519847 1.506411 2.483348 17 C 7.213115 4.763309 4.814471 3.913881 4.678577 18 C 6.663066 4.352668 4.273820 3.671170 4.347914 19 C 10.375055 8.932769 8.948901 8.928044 9.261646 20 C 7.379237 5.329555 5.293735 4.938769 5.480222 21 C 8.365615 6.359027 6.528086 6.144452 6.770232 22 C 9.247356 7.439753 7.599398 7.344419 7.884459 23 C 9.247103 7.634407 7.638526 7.541369 7.924475 24 C 8.364115 6.803424 6.618819 6.603726 6.863834 25 C 7.384414 5.606225 5.361143 5.240569 5.552978 26 C 3.205700 2.504700 1.524033 2.531523 3.010246 27 C 3.563773 3.561937 2.535709 3.626289 3.682863 28 C 4.200006 4.691985 3.806509 4.772755 4.695396 29 C 4.524838 5.047553 4.346576 5.123206 5.149164 30 C 4.242791 4.364587 3.842772 4.415540 4.690386 31 C 3.589837 3.090095 2.554055 3.111795 3.649901 32 H 3.129051 4.453272 5.177142 6.603827 7.549701 33 H 1.081621 2.862440 3.524232 4.819368 5.837323 34 H 4.268240 2.617545 1.931585 2.542242 3.114017 35 H 4.899235 2.769263 2.166084 1.093398 2.161027 36 H 8.139318 5.721704 5.872903 4.949941 5.678928 37 H 8.602100 6.501566 6.806657 6.302924 7.046973 38 H 10.085917 8.298521 8.558914 8.276393 8.866768 39 H 8.617506 7.270682 6.970687 7.085670 7.207262 40 H 6.831021 5.126540 4.649516 4.615090 4.773632 41 H 3.850623 3.808928 2.735910 3.877728 3.826515 42 H 5.347981 6.092032 5.429414 6.175790 6.119885 43 H 4.909747 5.041609 4.687472 5.084967 5.407200 44 H 2.750823 1.091679 2.187205 2.820509 4.242218 45 H 3.314890 1.091709 2.179466 2.760032 4.183186 46 H 5.977166 4.191801 2.764452 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787797 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724372 1.399728 26 C 3.861526 6.237667 5.764882 10.338658 6.787232 27 C 4.890996 7.260243 6.598829 10.626973 7.436420 28 C 6.141498 8.544422 7.948746 11.976812 8.818228 29 C 6.575617 8.973485 8.566964 12.993206 9.585396 30 C 5.852704 8.172979 7.947437 12.766203 9.097032 31 C 4.503402 6.807085 6.584410 11.502318 7.754233 32 H 6.765165 7.987400 7.079936 8.921761 7.171914 33 H 5.695444 7.607654 7.195570 11.282201 8.062653 34 H 2.528593 4.285031 3.268253 7.144380 3.860618 35 H 2.120205 4.255056 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354900 9.899639 7.007740 42 H 7.641417 10.040511 9.645606 14.019822 10.659516 43 H 6.483962 8.708272 8.626725 13.635187 9.850064 44 H 3.354165 5.081528 4.947947 9.821600 6.066612 45 H 2.562934 3.917209 3.497398 8.054369 4.422379 46 H 2.755914 4.794816 4.180317 8.563294 5.076329 47 H 2.696835 4.495068 4.398510 9.429355 5.584010 48 H 3.437351 5.711757 5.402545 10.237534 6.526017 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095303 9.064670 7.974354 6.757406 27 C 8.753693 9.675563 9.449550 8.246414 7.150945 28 C 10.135477 11.061967 10.819604 9.598916 8.523085 29 C 10.860857 11.886317 11.773411 10.611644 9.455968 30 C 10.304107 11.426252 11.474101 10.408342 9.168038 31 C 8.939534 10.082263 10.184400 9.166577 7.897623 32 H 7.961477 8.409832 8.122370 7.342262 6.833037 33 H 9.074355 10.042610 10.102591 9.204886 8.143758 34 H 5.179021 6.061212 5.892637 4.777459 3.602359 35 H 6.795760 8.068050 8.396395 7.547402 6.171041 36 H 2.926239 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153981 8.794091 7.535916 6.541455 42 H 11.940596 12.956674 12.818202 11.637413 10.501602 43 H 11.006192 12.180330 12.314509 11.298490 10.026351 44 H 7.009811 8.170427 8.493602 7.737348 6.503346 45 H 5.354458 6.448475 6.740289 6.029085 4.845199 46 H 6.433708 7.419198 7.289179 6.132001 4.900365 47 H 6.785123 7.937603 8.078429 7.110122 5.798166 48 H 7.830424 8.931629 8.923137 7.811600 6.529210 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489722 6.288518 7.070879 7.125298 33 H 3.023681 3.474728 3.842834 3.850828 3.438841 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020366 4.968544 5.018161 4.061891 36 H 7.288557 8.333955 9.611408 10.006648 9.159538 37 H 8.325742 9.173674 10.536563 11.145119 10.464834 38 H 10.067711 10.692656 12.078854 12.871389 12.364745 39 H 8.216016 8.306846 9.612547 10.720275 10.656640 40 H 5.950262 6.228684 7.581895 8.567274 8.372375 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970374 4.894574 4.944688 4.015154 45 H 3.456324 4.470865 5.686730 6.108037 5.410790 46 H 3.350509 3.703022 4.814132 5.530166 5.300874 47 H 4.011209 4.738129 5.668114 6.001976 5.446021 48 H 2.670071 3.182457 3.949120 4.294573 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862881 4.853645 0.000000 35 H 2.791645 7.124065 4.752218 3.541856 0.000000 36 H 7.798268 8.806776 8.537929 5.323977 5.198299 37 H 9.082757 8.425498 9.243004 5.706007 6.799972 38 H 11.007774 9.174153 10.884091 7.083645 8.937511 39 H 9.486305 7.381403 9.486328 5.055309 8.092462 40 H 7.157371 6.448745 7.553606 2.814702 5.629188 41 H 3.371398 5.128034 4.042776 3.179069 4.515192 42 H 3.388392 7.834746 4.611963 6.934998 6.025913 43 H 2.133653 7.924417 3.976080 6.558098 4.528853 44 H 2.785122 5.162858 2.717446 3.615224 2.595567 45 H 4.093635 4.587898 3.808333 2.507213 3.089914 46 H 4.294065 7.284416 6.152560 2.665235 3.062199 47 H 4.448211 8.523811 6.767993 3.942086 2.518462 48 H 3.120810 7.771659 5.644177 3.757199 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879635 10.194102 7.491493 5.571818 42 H 11.068999 12.228261 13.945844 11.707587 9.593802 43 H 9.642450 11.080589 13.085188 11.601540 9.275523 44 H 5.970047 7.005053 8.972221 8.267510 6.075633 45 H 4.825228 5.458153 7.269073 6.604365 4.537467 46 H 5.807184 6.869173 8.447675 6.360219 4.012913 47 H 5.387692 6.975025 8.873094 7.526444 5.129201 48 H 6.709984 8.108902 9.924238 8.078594 5.685031 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941256 4.488307 0.000000 45 H 4.550865 7.162899 6.057594 1.779488 0.000000 46 H 3.532096 6.495033 6.137279 4.755938 4.368283 47 H 4.903763 6.924685 6.030564 4.929585 4.843699 48 H 3.521070 5.198990 4.637162 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240970357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000012 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000033 0.000014 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000004500 -0.000002169 2 9 -0.000001231 -0.000001896 -0.000000566 3 9 0.000001894 0.000004368 0.000001541 4 8 0.000000674 0.000001174 0.000000466 5 7 -0.000002881 0.000001093 0.000001519 6 7 -0.000003039 0.000002033 0.000001871 7 7 -0.000004178 0.000003204 0.000002851 8 7 0.000000787 -0.000001180 -0.000000945 9 7 0.000001212 0.000001697 0.000000334 10 6 -0.000003816 0.000003260 0.000002742 11 6 -0.000003439 0.000001859 0.000001958 12 6 -0.000001972 -0.000000330 0.000000431 13 6 0.000000016 0.000000072 0.000000015 14 6 0.000000948 -0.000001644 -0.000001032 15 6 0.000002866 -0.000001194 -0.000001424 16 6 0.000000551 -0.000002289 -0.000001241 17 6 -0.000000045 -0.000003920 -0.000001891 18 6 0.000000487 -0.000002263 -0.000001292 19 6 0.000001297 0.000000842 0.000000394 20 6 0.000000595 -0.000001432 -0.000000852 21 6 -0.000000153 -0.000002282 -0.000001051 22 6 -0.000000134 -0.000001367 -0.000000736 23 6 0.000000942 0.000000165 -0.000000288 24 6 0.000001629 0.000001041 -0.000000164 25 6 0.000001566 0.000000198 -0.000000395 26 6 0.000000238 0.000000648 0.000000225 27 6 0.000001035 0.000002197 0.000000781 28 6 0.000001236 0.000002772 0.000001019 29 6 0.000000547 0.000001875 0.000000695 30 6 -0.000000213 0.000000231 0.000000225 31 6 -0.000000407 -0.000000341 -0.000000057 32 1 -0.000004113 0.000004267 0.000003304 33 1 -0.000003560 0.000001342 0.000001675 34 1 0.000000770 0.000000932 0.000000162 35 1 0.000000326 -0.000002473 -0.000001307 36 1 -0.000000238 -0.000004938 -0.000002319 37 1 -0.000000894 -0.000003485 -0.000001404 38 1 -0.000000564 -0.000002086 -0.000000781 39 1 0.000002443 0.000002215 0.000000352 40 1 0.000002088 0.000000801 -0.000000244 41 1 0.000001503 0.000003042 0.000001041 42 1 0.000000710 0.000002326 0.000000934 43 1 -0.000000766 -0.000000574 -0.000000049 44 1 -0.000002689 -0.000001283 0.000000184 45 1 -0.000002197 -0.000000877 0.000000265 46 1 0.000003456 -0.000000185 -0.000001194 47 1 0.000003550 -0.000002309 -0.000002191 48 1 0.000003147 -0.000000809 -0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004938 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000071 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -4.64D-11 DEPred=-2.66D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.04392195D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Quartic linear search produced a step of -0.16344. Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06297 0.00000 -0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 -0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 -0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 -0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 -0.00000 0.00000 -0.00000 1.92804 A36 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 0.00000 1.89767 A38 1.89484 0.00000 -0.00000 0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11192 0.00000 -0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 0.00000 -0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 -0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 -0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 0.00000 -0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 -0.00000 -0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 -0.00000 0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 -0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 0.00000 -0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 -0.00000 0.00000 -0.00000 2.09318 A71 2.10172 0.00000 -0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 -0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 -0.00000 0.00000 -0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 0.00000 2.06394 A76 2.09426 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.266495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929922 6.648873 2 9 0 -2.037569 10.789944 2.893229 3 9 0 2.327127 9.578272 -0.075652 4 8 0 1.106921 8.410600 4.411568 5 7 0 1.141263 11.148670 5.065996 6 7 0 2.166204 10.869308 5.895507 7 7 0 2.746637 12.497965 4.439402 8 7 0 -0.478319 7.356341 6.487917 9 7 0 3.707272 4.247054 12.059650 10 6 0 3.101875 11.703089 5.483602 11 6 0 1.508022 12.114905 4.202004 12 6 0 -0.087011 10.386186 5.128830 13 6 0 -0.047949 9.169278 4.169090 14 6 0 -1.327990 8.296895 4.356261 15 6 0 -1.292874 7.067519 3.438569 16 6 0 -1.457409 7.851000 5.789335 17 6 0 -2.195854 7.247645 8.025641 18 6 0 -0.874418 7.014066 7.765970 19 6 0 2.936632 4.718704 11.336198 20 6 0 0.109127 6.433435 8.698340 21 6 0 -0.140618 6.390723 10.075610 22 6 0 0.781063 5.827101 10.943560 23 6 0 1.976456 5.303325 10.438319 24 6 0 2.241970 5.350231 9.066012 25 6 0 1.311259 5.912903 8.205224 26 6 0 0.046131 9.669478 2.732557 27 6 0 1.161506 9.374755 1.949897 28 6 0 1.245189 9.874593 0.659127 29 6 0 0.256631 10.669360 0.100956 30 6 0 -0.860709 10.970368 0.873276 31 6 0 -0.943756 10.468663 2.161024 32 1 0 4.072726 11.744243 5.955817 33 1 0 0.845898 12.498908 3.437780 34 1 0 1.017192 8.018944 5.297464 35 1 0 -2.197836 8.911693 4.109463 36 1 0 -2.752767 7.038203 8.926559 37 1 0 -1.053542 6.817881 10.477050 38 1 0 0.587989 5.796993 12.009901 39 1 0 3.171687 4.944678 8.683185 40 1 0 1.506377 5.947847 7.139674 41 1 0 1.959976 8.766584 2.354902 42 1 0 0.366794 11.039887 -0.911004 43 1 0 -1.666942 11.587393 0.494314 44 1 0 -0.928736 11.038043 4.887282 45 1 0 -0.183392 10.043591 6.160900 46 1 0 -0.398664 6.477194 3.647661 47 1 0 -2.175084 6.444809 3.602900 48 1 0 -1.273728 7.373820 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810726 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451606 3.867114 5.505358 2.815401 0.000000 6 N 5.960518 5.166399 6.111253 3.060947 1.347826 7 N 7.639471 5.310049 5.393173 4.404088 2.188708 8 N 2.556190 5.209863 7.475824 2.817032 4.361956 9 N 9.345987 12.642621 13.326374 9.087909 10.155191 10 C 7.238158 5.827328 6.001699 3.996196 2.079849 11 C 6.595551 4.004950 5.040217 3.731846 1.347073 12 C 4.076950 2.994262 5.793740 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976450 5.885886 2.438192 3.838432 15 C 3.720599 3.835155 5.635427 2.917124 5.022882 16 C 1.736436 4.166702 7.190567 2.964318 4.260393 17 C 1.717912 6.238155 9.566615 5.032128 5.925694 18 C 2.540383 6.273258 8.849637 4.138602 5.333646 19 C 8.191569 11.527634 12.418423 8.057819 9.158780 20 C 3.985553 7.568803 9.580838 4.825058 6.040916 21 C 4.699342 8.633548 10.922378 6.141468 7.026913 22 C 6.073927 9.868248 11.742429 7.031896 7.936914 23 C 6.757825 10.155971 11.355251 6.836152 7.982948 24 C 6.292911 9.274059 10.072418 5.684896 7.129767 25 C 4.976891 7.950940 9.112619 4.546654 6.107119 26 C 5.236907 2.371300 3.619019 2.351410 2.971912 27 C 6.417843 3.623081 2.345834 2.644315 3.585701 28 C 7.574766 4.074994 1.341006 4.030287 4.588526 29 C 7.794419 3.615893 2.347044 4.940280 5.065958 30 C 6.857564 2.344731 3.605648 4.789937 4.649579 31 C 5.537857 1.354906 4.061305 3.675030 3.639859 32 H 8.034087 6.901147 6.642076 4.721639 3.120891 33 H 6.760398 3.395803 4.802953 4.210779 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140725 35 H 2.828368 2.243376 6.199581 3.356156 4.131417 36 H 2.455134 7.140597 10.644109 6.096376 6.852981 37 H 4.420620 8.617420 11.419641 6.632829 7.269966 38 H 6.775505 10.720858 12.782146 8.052012 8.784326 39 H 7.120269 9.737919 9.944883 5.875592 7.462988 40 H 4.914758 7.351037 8.118777 3.696928 5.610883 41 H 6.586722 4.512665 2.588674 2.254840 3.700628 42 H 8.827152 4.507285 2.583996 5.982534 6.027948 43 H 7.275875 2.555011 4.507107 5.755972 5.383193 44 H 4.111740 2.295062 6.112470 3.357627 2.080643 45 H 3.526778 3.830494 6.738977 2.718773 2.043214 46 H 4.207048 4.674931 5.559647 2.566788 5.119154 47 H 3.479381 4.404854 6.604561 3.910222 5.938444 48 H 4.615491 3.536434 4.889408 3.290627 5.219331 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405704 0.000000 9 N 9.177462 11.272468 7.630927 0.000000 10 C 1.319218 1.359549 5.720197 9.960089 0.000000 11 C 2.202878 1.318052 5.640468 11.335007 2.086254 12 C 2.428617 3.600622 3.343681 10.006088 3.468298 13 C 3.282238 4.354645 2.974713 10.029502 4.250827 14 C 4.603909 5.853075 2.480029 10.054714 5.700593 15 C 5.696961 6.841715 3.169455 10.357583 6.707048 16 C 4.717206 6.410196 1.300509 8.887025 5.976549 17 C 6.056523 8.053272 2.307886 7.753946 7.374203 18 C 5.254228 7.365544 1.381110 6.861773 6.557976 19 C 8.247704 10.398019 6.490366 1.157463 9.113826 20 C 5.635992 7.865973 2.466337 5.387515 6.860053 21 C 6.546175 8.797811 3.730684 4.830941 7.734438 22 C 7.268102 9.521973 4.876205 3.507834 8.350122 23 C 7.187024 9.399097 5.083942 2.596179 8.171460 24 C 6.365380 8.529379 4.251002 3.510837 7.343835 25 C 5.534589 7.720412 2.869711 4.834515 6.643778 26 C 3.992312 4.266895 4.441664 11.393037 4.587090 27 C 4.337158 4.297059 5.230359 11.618148 4.655453 28 C 5.409011 4.840135 6.579275 12.950018 5.483270 29 C 6.104364 5.325978 7.232532 14.005830 6.175507 30 C 5.864744 5.297524 6.688170 13.827667 6.123239 31 C 4.876344 4.788327 5.350250 12.582657 5.378705 32 H 2.098565 2.150842 6.344196 9.674615 1.080385 33 H 3.230979 2.148501 6.123960 12.272620 3.147721 34 H 3.130888 4.877384 2.023060 8.197002 4.237154 35 H 5.105591 6.117027 3.321582 10.946900 6.145493 36 H 6.932598 8.954720 3.349821 7.703173 8.239656 37 H 6.911683 9.119095 4.066203 5.637297 8.128177 38 H 8.099689 10.338048 5.836170 3.483492 9.153915 39 H 6.624454 8.674244 4.894677 3.489132 7.477856 40 H 5.118994 7.192618 2.519456 5.651796 6.197660 41 H 4.123088 4.345938 5.001588 10.847180 4.440243 42 H 7.042412 6.034608 8.308234 15.017964 6.986522 43 H 6.661947 5.989369 7.432220 14.714610 6.902752 44 H 3.259393 3.979992 4.039782 10.911140 4.128403 45 H 2.504564 4.191965 2.723093 9.139604 3.742411 46 H 5.560757 6.838820 2.974273 9.622567 6.552437 47 H 6.609010 7.846258 3.468894 10.533227 7.683283 48 H 6.028147 6.827834 4.174213 11.317455 6.888936 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822711 3.914670 2.549685 1.534522 0.000000 16 C 5.430865 2.956591 2.519847 1.506411 2.483348 17 C 7.213121 4.763315 4.814474 3.913881 4.678574 18 C 6.663065 4.352667 4.273820 3.671170 4.347915 19 C 10.375040 8.932760 8.948898 8.928045 9.261653 20 C 7.379231 5.329551 5.293734 4.938769 5.480225 21 C 8.365616 6.359028 6.528088 6.144453 6.770234 22 C 9.247353 7.439751 7.599398 7.344420 7.884462 23 C 9.247090 7.634399 7.638523 7.541369 7.924481 24 C 8.364095 6.803411 6.618814 6.603726 6.863841 25 C 7.384397 5.606212 5.361138 5.240569 5.552985 26 C 3.205700 2.504700 1.524033 2.531523 3.010246 27 C 3.563773 3.561938 2.535709 3.626288 3.682862 28 C 4.200007 4.691986 3.806509 4.772754 4.695394 29 C 4.524839 5.047553 4.346576 5.123205 5.149163 30 C 4.242791 4.364587 3.842772 4.415541 4.690387 31 C 3.589836 3.090095 2.554055 3.111796 3.649902 32 H 3.129051 4.453272 5.177142 6.603826 7.549699 33 H 1.081621 2.862440 3.524232 4.819368 5.837323 34 H 4.268237 2.617544 1.931585 2.542243 3.114018 35 H 4.899236 2.769264 2.166084 1.093398 2.161027 36 H 8.139327 5.721712 5.872906 4.949941 5.678924 37 H 8.602109 6.501572 6.806662 6.302925 7.046973 38 H 10.085918 8.298521 8.558916 8.276394 8.866770 39 H 8.617478 7.270665 6.970679 7.085670 7.207271 40 H 6.830997 5.126522 4.649507 4.615089 4.773641 41 H 3.850623 3.808929 2.735910 3.877727 3.826512 42 H 5.347982 6.092032 5.429414 6.175789 6.119885 43 H 4.909748 5.041608 4.687472 5.084968 5.407201 44 H 2.750823 1.091679 2.187205 2.820510 4.242220 45 H 3.314890 1.091709 2.179466 2.760032 4.183186 46 H 5.977168 4.191802 2.764454 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787794 4.240589 2.809015 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764882 10.338656 6.787231 27 C 4.890995 7.260244 6.598829 10.626973 7.436421 28 C 6.141498 8.544423 7.948746 11.976812 8.818228 29 C 6.575617 8.973486 8.566964 12.993205 9.585396 30 C 5.852704 8.172981 7.947437 12.766200 9.097031 31 C 4.503402 6.807087 6.584410 11.502315 7.754232 32 H 6.765165 7.987406 7.079934 8.921738 7.171905 33 H 5.695444 7.607660 7.195569 11.282188 8.062647 34 H 2.528595 4.285034 3.268255 7.144379 3.860619 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738427 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184627 5.877629 4.636229 2.672975 3.405275 40 H 3.772193 4.022553 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354901 9.899640 7.007740 42 H 7.641417 10.040512 9.645606 14.019821 10.659516 43 H 6.483963 8.708274 8.626725 13.635184 9.850063 44 H 3.354167 5.081535 4.947948 9.821591 6.066608 45 H 2.562935 3.917216 3.497398 8.054358 4.422374 46 H 2.755912 4.794809 4.180316 8.563300 5.076330 47 H 2.696837 4.495066 4.398515 9.429368 5.584018 48 H 3.437351 5.711755 5.402545 10.237539 6.526019 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095304 9.064668 7.974350 6.757402 27 C 8.753696 9.675566 9.449550 8.246411 7.150941 28 C 10.135480 11.061969 10.819604 9.598913 8.523082 29 C 10.860859 11.886318 11.773410 10.611641 9.455965 30 C 10.304108 11.426252 11.474098 10.408338 9.168035 31 C 8.939535 10.082263 10.184398 9.166572 7.897619 32 H 7.961478 8.409827 8.122352 7.342232 6.833012 33 H 9.074355 10.042607 10.102580 9.204868 8.143742 34 H 5.179025 6.061215 5.892636 4.777454 3.602353 35 H 6.795759 8.068050 8.396395 7.547401 6.171041 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346648 9.153985 8.794092 7.535913 6.541452 42 H 11.940598 12.956676 12.818201 11.637410 10.501599 43 H 11.006192 12.180329 12.314507 11.298486 10.026347 44 H 7.009812 8.170424 8.493594 7.737336 6.503335 45 H 5.354459 6.448473 6.740280 6.029070 4.845185 46 H 6.433708 7.419200 7.289184 6.132008 4.900371 47 H 6.785128 7.937611 8.078442 7.110138 5.798180 48 H 7.830425 8.931631 8.923141 7.811604 6.529214 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489724 6.288520 7.070880 7.125299 33 H 3.023680 3.474728 3.842834 3.850828 3.438840 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020365 4.968543 5.018160 4.061892 36 H 7.288559 8.333956 9.611409 10.006649 9.159540 37 H 8.325747 9.173679 10.536568 11.145123 10.464837 38 H 10.067714 10.692661 12.078858 12.871391 12.364747 39 H 8.216009 8.306840 9.612542 10.720270 10.656634 40 H 5.950255 6.228677 7.581889 8.567269 8.372369 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970374 4.894574 4.944687 4.015153 45 H 3.456324 4.470866 5.686731 6.108038 5.410790 46 H 3.350512 3.703025 4.814136 5.530170 5.300879 47 H 4.011207 4.738126 5.668111 6.001972 5.446018 48 H 2.670068 3.182451 3.949115 4.294570 3.925160 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862877 4.853642 0.000000 35 H 2.791645 7.124066 4.752219 3.541857 0.000000 36 H 7.798270 8.806785 8.537938 5.323980 5.198300 37 H 9.082761 8.425509 9.243012 5.706014 6.799972 38 H 11.007775 9.174154 10.884091 7.083649 8.937510 39 H 9.486299 7.381362 9.486304 5.055301 8.092461 40 H 7.157365 6.448711 7.553585 2.814690 5.629188 41 H 3.371398 5.128036 4.042775 3.179069 4.515190 42 H 3.388392 7.834748 4.611963 6.934997 6.025913 43 H 2.133653 7.924418 3.976080 6.558098 4.528854 44 H 2.785121 5.162858 2.717446 3.615224 2.595569 45 H 4.093635 4.587898 3.808333 2.507213 3.089915 46 H 4.294069 7.284416 6.152562 2.665238 3.062199 47 H 4.448210 8.523811 6.767991 3.942090 2.518460 48 H 3.120811 7.771654 5.644175 3.757198 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879641 10.194107 7.491487 5.571810 42 H 11.069000 12.228265 13.945847 11.707581 9.593796 43 H 9.642452 11.080592 13.085189 11.601534 9.275518 44 H 5.970055 7.005059 8.972222 8.267493 6.075618 45 H 4.825237 5.458161 7.269074 6.604346 4.537448 46 H 5.807176 6.869169 8.447675 6.360229 4.012922 47 H 5.387688 6.975026 8.873100 7.526463 5.129220 48 H 6.709981 8.108901 9.924239 8.078600 5.685037 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941255 4.488306 0.000000 45 H 4.550867 7.162900 6.057593 1.779488 0.000000 46 H 3.532098 6.495038 6.137284 4.755941 4.368283 47 H 4.903759 6.924681 6.030562 4.929585 4.843700 48 H 3.521062 5.198988 4.637164 4.447565 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723252 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241761158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000004 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1840. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3026 2459. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000004431 -0.000002127 2 9 -0.000001233 -0.000001915 -0.000000570 3 9 0.000001912 0.000004395 0.000001548 4 8 0.000000675 0.000001163 0.000000528 5 7 -0.000002874 0.000001017 0.000001473 6 7 -0.000003022 0.000002008 0.000001846 7 7 -0.000004136 0.000003182 0.000002859 8 7 0.000000775 -0.000001368 -0.000001024 9 7 0.000001165 0.000001635 0.000000290 10 6 -0.000003858 0.000003349 0.000002777 11 6 -0.000003474 0.000001866 0.000002036 12 6 -0.000001906 -0.000000402 0.000000350 13 6 0.000000012 0.000000119 0.000000044 14 6 0.000000971 -0.000001734 -0.000001063 15 6 0.000002852 -0.000001160 -0.000001400 16 6 0.000000460 -0.000002267 -0.000001224 17 6 -0.000000077 -0.000003819 -0.000001843 18 6 0.000000469 -0.000002230 -0.000001337 19 6 0.000001087 0.000001045 0.000000206 20 6 0.000000620 -0.000001421 -0.000000829 21 6 -0.000000071 -0.000002253 -0.000000989 22 6 0.000000106 -0.000001434 -0.000000828 23 6 0.000000980 0.000000107 -0.000000225 24 6 0.000001551 0.000000971 0.000000071 25 6 0.000001637 0.000000109 -0.000000366 26 6 0.000000232 0.000000649 0.000000218 27 6 0.000001096 0.000002219 0.000000767 28 6 0.000001202 0.000002773 0.000001049 29 6 0.000000569 0.000001888 0.000000665 30 6 -0.000000220 0.000000194 0.000000211 31 6 -0.000000430 -0.000000360 -0.000000038 32 1 -0.000004119 0.000004280 0.000003308 33 1 -0.000003559 0.000001358 0.000001649 34 1 0.000000739 0.000000973 0.000000152 35 1 0.000000333 -0.000002441 -0.000001317 36 1 -0.000000230 -0.000004904 -0.000002304 37 1 -0.000000890 -0.000003416 -0.000001394 38 1 -0.000000551 -0.000002035 -0.000000835 39 1 0.000002359 0.000002182 0.000000348 40 1 0.000002062 0.000000774 -0.000000269 41 1 0.000001503 0.000003084 0.000001043 42 1 0.000000702 0.000002315 0.000000937 43 1 -0.000000786 -0.000000600 -0.000000060 44 1 -0.000002736 -0.000001279 0.000000165 45 1 -0.000002179 -0.000000879 0.000000291 46 1 0.000003464 -0.000000170 -0.000001219 47 1 0.000003566 -0.000002314 -0.000002174 48 1 0.000003142 -0.000000823 -0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000069 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.23D-11 DEPred=-1.27D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-9.16906738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.482629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964111 7.929949 6.648884 2 9 0 -2.037575 10.789926 2.893217 3 9 0 2.327144 9.578282 -0.075641 4 8 0 1.106923 8.410605 4.411575 5 7 0 1.141251 11.148679 5.065996 6 7 0 2.166194 10.869321 5.895507 7 7 0 2.746618 12.497985 4.439407 8 7 0 -0.478319 7.356334 6.487915 9 7 0 3.707266 4.247017 12.059633 10 6 0 3.101859 11.703110 5.483606 11 6 0 1.508004 12.114920 4.202007 12 6 0 -0.087019 10.386189 5.128827 13 6 0 -0.047948 9.169279 4.169091 14 6 0 -1.327987 8.296891 4.356260 15 6 0 -1.292864 7.067512 3.438572 16 6 0 -1.457408 7.851001 5.789336 17 6 0 -2.195846 7.247674 8.025652 18 6 0 -0.874415 7.014074 7.765973 19 6 0 2.936627 4.718677 11.336187 20 6 0 0.109129 6.433436 8.698340 21 6 0 -0.140603 6.390743 10.075613 22 6 0 0.781076 5.827112 10.943559 23 6 0 1.976454 5.303308 10.438311 24 6 0 2.241955 5.350195 9.066001 25 6 0 1.311246 5.912877 8.205217 26 6 0 0.046134 9.669475 2.732557 27 6 0 1.161516 9.374760 1.949903 28 6 0 1.245200 9.874595 0.659132 29 6 0 0.256639 10.669353 0.100955 30 6 0 -0.860708 10.970354 0.873268 31 6 0 -0.943757 10.468651 2.161018 32 1 0 4.072709 11.744269 5.955821 33 1 0 0.845880 12.498920 3.437783 34 1 0 1.017193 8.018950 5.297470 35 1 0 -2.197835 8.911685 4.109459 36 1 0 -2.752755 7.038246 8.926575 37 1 0 -1.053515 6.817923 10.477058 38 1 0 0.588012 5.797019 12.009902 39 1 0 3.171660 4.944620 8.683170 40 1 0 1.506354 5.947807 7.139665 41 1 0 1.959989 8.766597 2.354914 42 1 0 0.366803 11.039878 -0.911006 43 1 0 -1.666944 11.587371 0.494302 44 1 0 -0.928747 11.038040 4.887274 45 1 0 -0.183401 10.043597 6.160898 46 1 0 -0.398650 6.477194 3.647666 47 1 0 -2.175070 6.444798 3.602905 48 1 0 -1.273718 7.373810 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810714 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670107 4.225452 4.794529 0.000000 5 N 5.451583 3.867119 5.505354 2.815403 0.000000 6 N 5.960496 5.166403 6.111243 3.060946 1.347826 7 N 7.639448 5.310054 5.393170 4.404094 2.188708 8 N 2.556190 5.209864 7.475824 2.817032 4.361966 9 N 9.345987 12.642628 13.326365 9.087906 10.155212 10 C 7.238136 5.827332 6.001692 3.996199 2.079849 11 C 6.595529 4.004956 5.040218 3.731853 1.347073 12 C 4.076928 2.994266 5.793737 2.417205 1.447061 13 C 4.023595 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438192 3.838432 15 C 3.720613 3.835149 5.635434 2.917124 5.022882 16 C 1.736436 4.166699 7.190569 2.964317 4.260392 17 C 1.717912 6.238148 9.566615 5.032122 5.925675 18 C 2.540383 6.273257 8.849635 4.138597 5.333643 19 C 8.191569 11.527641 12.418416 8.057817 9.158799 20 C 3.985552 7.568804 9.580834 4.825054 6.040920 21 C 4.699343 8.633547 10.922368 6.141457 7.026903 22 C 6.073927 9.868248 11.742417 7.031887 7.936911 23 C 6.757824 10.155976 11.355244 6.836149 7.982963 24 C 6.292909 9.274067 10.072418 5.684901 7.129797 25 C 4.976890 7.950947 9.112620 4.546660 6.107146 26 C 5.236902 2.371300 3.619019 2.351410 2.971913 27 C 6.417842 3.623081 2.345834 2.644315 3.585699 28 C 7.574765 4.074994 1.341006 4.030287 4.588523 29 C 7.794417 3.615893 2.347043 4.940280 5.065958 30 C 6.857558 2.344731 3.605647 4.789937 4.649582 31 C 5.537849 1.354906 4.061304 3.675030 3.639863 32 H 8.034066 6.901152 6.642066 4.721642 3.120891 33 H 6.760377 3.395810 4.802959 4.210788 2.135761 34 H 4.205356 4.773924 5.746113 0.972757 3.140729 35 H 2.828368 2.243371 6.199584 3.356156 4.131417 36 H 2.455134 7.140588 10.644109 6.096369 6.852957 37 H 4.420622 8.617414 11.419627 6.632813 7.269941 38 H 6.775506 10.720857 12.782132 8.051999 8.784314 39 H 7.120266 9.737930 9.944888 5.875603 7.463033 40 H 4.914755 7.351046 8.118786 3.696944 5.610925 41 H 6.586722 4.512665 2.588674 2.254840 3.700623 42 H 8.827150 4.507285 2.583996 5.982534 6.027948 43 H 7.275868 2.555011 4.507107 5.755971 5.383196 44 H 4.111716 2.295065 6.112466 3.357627 2.080643 45 H 3.526752 3.830497 6.738975 2.718774 2.043214 46 H 4.207064 4.674925 5.559651 2.566785 5.119153 47 H 3.479403 4.404849 6.604570 3.910220 5.938444 48 H 4.615503 3.536428 4.889418 3.290629 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436832 6.405715 0.000000 9 N 9.177487 11.272496 7.630925 0.000000 10 C 1.319218 1.359549 5.720208 9.960119 0.000000 11 C 2.202878 1.318052 5.640478 11.335031 2.086254 12 C 2.428617 3.600622 3.343689 10.006103 3.468298 13 C 3.282237 4.354647 2.974716 10.029504 4.250828 14 C 4.603909 5.853077 2.480027 10.054710 5.700594 15 C 5.696960 6.841719 3.169447 10.357566 6.707050 16 C 4.717205 6.410195 1.300509 8.887023 5.976549 17 C 6.056504 8.053252 2.307887 7.753946 7.374184 18 C 5.254225 7.365541 1.381110 6.861773 6.557973 19 C 8.247727 10.398044 6.490365 1.157463 9.113853 20 C 5.635997 7.865978 2.466336 5.387514 6.860059 21 C 6.546164 8.797799 3.730683 4.830941 7.734425 22 C 7.268098 9.521969 4.876204 3.507835 8.350118 23 C 7.187042 9.399116 5.083941 2.596179 8.171482 24 C 6.365417 8.529418 4.251001 3.510836 7.343877 25 C 5.534622 7.720445 2.869710 4.834514 6.643814 26 C 3.992310 4.266898 4.441665 11.393037 4.587090 27 C 4.337151 4.297058 5.230359 11.618142 4.655449 28 C 5.409005 4.840135 6.579276 12.950012 5.483265 29 C 6.104361 5.325979 7.232532 14.005828 6.175505 30 C 5.864744 5.297528 6.688170 13.827668 6.123241 31 C 4.876345 4.788332 5.350251 12.582660 5.378707 32 H 2.098565 2.150842 6.344207 9.674650 1.080385 33 H 3.230980 2.148501 6.123970 12.272642 3.147721 34 H 3.130889 4.877391 2.023061 8.197000 4.237159 35 H 5.105590 6.117028 3.321582 10.946900 6.145493 36 H 6.932573 8.954693 3.349821 7.703173 8.239630 37 H 6.911654 9.119065 4.066202 5.637299 8.128145 38 H 8.099675 10.338033 5.836169 3.483494 9.153900 39 H 6.624508 8.674301 4.894676 3.489130 7.477919 40 H 5.119045 7.192669 2.519455 5.651795 6.197716 41 H 4.123077 4.345935 5.001588 10.847172 4.440235 42 H 7.042408 6.034609 8.308234 15.017960 6.986520 43 H 6.661948 5.989374 7.432221 14.714612 6.902756 44 H 3.259395 3.979991 4.039790 10.911157 4.128403 45 H 2.504566 4.191965 2.723104 9.139622 3.742412 46 H 5.560754 6.838822 2.974264 9.622548 6.552437 47 H 6.609009 7.846261 3.468882 10.533203 7.683284 48 H 6.028148 6.827840 4.174207 11.317439 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758570 2.549908 1.560318 0.000000 15 C 5.822715 3.914670 2.549685 1.534522 0.000000 16 C 5.430864 2.956589 2.519847 1.506411 2.483348 17 C 7.213102 4.763299 4.814467 3.913882 4.678583 18 C 6.663062 4.352664 4.273817 3.671169 4.347913 19 C 10.375061 8.932774 8.948901 8.928042 9.261638 20 C 7.379235 5.329554 5.293733 4.938767 5.480218 21 C 8.365605 6.359021 6.528082 6.144451 6.770231 22 C 9.247349 7.439750 7.599393 7.344417 7.884456 23 C 9.247107 7.634410 7.638525 7.541367 7.924468 24 C 8.364127 6.803432 6.618821 6.603723 6.863824 25 C 7.384425 5.606232 5.361145 5.240567 5.552970 26 C 3.205705 2.504700 1.524034 2.531524 3.010247 27 C 3.563776 3.561936 2.535709 3.626291 3.682867 28 C 4.200010 4.691984 3.806509 4.772756 4.695399 29 C 4.524844 5.047553 4.346576 5.123206 5.149165 30 C 4.242798 4.364588 3.842772 4.415540 4.690386 31 C 3.589843 3.090097 2.554055 3.111794 3.649899 32 H 3.129051 4.453273 5.177142 6.603827 7.549700 33 H 1.081621 2.862441 3.524237 4.819373 5.837330 34 H 4.268244 2.617546 1.931586 2.542243 3.114016 35 H 4.899237 2.769264 2.166085 1.093398 2.161026 36 H 8.139301 5.721692 5.872899 4.949942 5.678936 37 H 8.602082 6.501554 6.806650 6.302923 7.046975 38 H 10.085905 8.298514 8.558908 8.276391 8.866766 39 H 8.617527 7.270695 6.970691 7.085668 7.207250 40 H 6.831041 5.126553 4.649522 4.615087 4.773620 41 H 3.850624 3.808925 2.735910 3.877731 3.826520 42 H 5.347986 6.092032 5.429414 6.175790 6.119887 43 H 4.909754 5.041610 4.687471 5.084966 5.407197 44 H 2.750821 1.091680 2.187204 2.820509 4.242218 45 H 3.314889 1.091709 2.179467 2.760032 4.183186 46 H 5.977171 4.191800 2.764452 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171483 1.092275 48 H 5.787801 4.240591 2.809017 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237664 5.764880 10.338656 6.787230 27 C 4.890997 7.260241 6.598827 10.626969 7.436418 28 C 6.141499 8.544421 7.948744 11.976808 8.818225 29 C 6.575618 8.973483 8.566963 12.993203 9.585394 30 C 5.852703 8.172976 7.947435 12.766201 9.097030 31 C 4.503401 6.807081 6.584408 11.502318 7.754232 32 H 6.765165 7.987387 7.079932 8.921769 7.171912 33 H 5.695445 7.607643 7.195567 11.282207 8.062652 34 H 2.528594 4.285028 3.268250 7.144377 3.860615 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877628 4.636228 2.672974 3.405275 40 H 3.772191 4.022551 2.682769 4.600787 2.148847 41 H 4.930737 7.192730 6.354899 9.899634 7.007737 42 H 7.641418 10.040510 9.645604 14.019819 10.659514 43 H 6.483961 8.708269 8.626723 13.635186 9.850062 44 H 3.354165 5.081519 4.947945 9.821606 6.066613 45 H 2.562934 3.917196 3.497395 8.054375 4.422380 46 H 2.755913 4.794821 4.180316 8.563283 5.076323 47 H 2.696836 4.495079 4.398512 9.429347 5.584008 48 H 3.437352 5.711763 5.402544 10.237525 6.526013 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095298 9.064668 7.974355 6.757407 27 C 8.753687 9.675556 9.449546 8.246413 7.150945 28 C 10.135472 11.061960 10.819600 9.598915 8.523084 29 C 10.860852 11.886311 11.773408 10.611644 9.455968 30 C 10.304103 11.426248 11.474099 10.408342 9.168039 31 C 8.939531 10.082260 10.184399 9.166578 7.897624 32 H 7.961465 8.409823 8.122376 7.342279 6.833052 33 H 9.074347 10.042604 10.102595 9.204898 8.143768 34 H 5.179015 6.061206 5.892634 4.777459 3.602360 35 H 6.795760 8.068050 8.396395 7.547401 6.171040 36 H 2.926240 4.245354 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346637 9.153973 8.794086 7.535914 6.541455 42 H 11.940591 12.956669 12.818198 11.637412 10.501601 43 H 11.006188 12.180327 12.314508 11.298490 10.026351 44 H 7.009808 8.170426 8.493607 7.737357 6.503354 45 H 5.354452 6.448473 6.740294 6.029096 4.845209 46 H 6.433705 7.419192 7.289169 6.131988 4.900354 47 H 6.785125 7.937603 8.078423 7.110111 5.798156 48 H 7.830422 8.931625 8.923130 7.811589 6.529201 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559453 5.489718 6.288514 7.070877 7.125300 33 H 3.023689 3.474736 3.842843 3.850837 3.438851 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018161 4.061891 36 H 7.288554 8.333953 9.611406 10.006646 9.159535 37 H 8.325736 9.173666 10.536555 11.145113 10.464829 38 H 10.067705 10.692648 12.078845 12.871382 12.364740 39 H 8.216019 8.306847 9.612548 10.720276 10.656642 40 H 5.950266 6.228688 7.581898 8.567276 8.372377 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970371 4.894572 4.944687 4.015153 45 H 3.456325 4.470864 5.686730 6.108038 5.410791 46 H 3.350510 3.703027 4.814137 5.530168 5.300874 47 H 4.011209 4.738132 5.668117 6.001977 5.446019 48 H 2.670071 3.182460 3.949122 4.294574 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992478 4.162024 0.000000 34 H 4.436631 4.862881 4.853650 0.000000 35 H 2.791644 7.124066 4.752221 3.541857 0.000000 36 H 7.798264 8.806758 8.537914 5.323973 5.198300 37 H 9.082752 8.425476 9.242988 5.705999 6.799973 38 H 11.007769 9.174138 10.884081 7.083637 8.937511 39 H 9.486308 7.381433 9.486347 5.055313 8.092460 40 H 7.157374 6.448771 7.553625 2.814710 5.629187 41 H 3.371398 5.128026 4.042781 3.179069 4.515194 42 H 3.388392 7.834745 4.611971 6.934998 6.025914 43 H 2.133653 7.924420 3.976090 6.558098 4.528852 44 H 2.785122 5.162859 2.717443 3.615225 2.595567 45 H 4.093636 4.587900 3.808332 2.507216 3.089914 46 H 4.294064 7.284416 6.152568 2.665234 3.062199 47 H 4.448208 8.523811 6.767998 3.942086 2.518461 48 H 3.120809 7.771657 5.644185 3.757198 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482345 0.000000 41 H 8.269454 8.879626 10.194092 7.491494 5.571822 42 H 11.068997 12.228254 13.945837 11.707587 9.593803 43 H 9.642446 11.080584 13.085185 11.601542 9.275524 44 H 5.970035 7.005044 8.972218 8.267523 6.075645 45 H 4.825213 5.458141 7.269068 6.604381 4.537483 46 H 5.807191 6.869172 8.447670 6.360204 4.012897 47 H 5.387705 6.975033 8.873096 7.526429 5.129186 48 H 6.709992 8.108904 9.924235 8.078581 5.685019 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941254 4.488308 0.000000 45 H 4.550864 7.162900 6.057595 1.779488 0.000000 46 H 3.532103 6.495036 6.137278 4.755938 4.368282 47 H 4.903768 6.924685 6.030560 4.929584 4.843699 48 H 3.521074 5.198991 4.637160 4.447564 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242304847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3457 3330. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3100 788. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000237 -0.000004301 -0.000002145 2 9 -0.000001175 -0.000001910 -0.000000585 3 9 0.000001976 0.000004319 0.000001531 4 8 0.000000764 0.000001433 0.000000262 5 7 -0.000002757 0.000000973 0.000001425 6 7 -0.000003301 0.000002238 0.000002005 7 7 -0.000004173 0.000003639 0.000002973 8 7 0.000000871 -0.000001233 -0.000000599 9 7 0.000001367 0.000001594 0.000000628 10 6 -0.000003709 0.000002880 0.000002540 11 6 -0.000003422 0.000001719 0.000001702 12 6 -0.000002179 -0.000000193 0.000000572 13 6 0.000000173 -0.000000202 -0.000000026 14 6 0.000000596 -0.000001620 -0.000001157 15 6 0.000002897 -0.000001206 -0.000001596 16 6 0.000000792 -0.000002149 -0.000001312 17 6 0.000000172 -0.000004053 -0.000002051 18 6 0.000000535 -0.000002288 -0.000001268 19 6 0.000001192 0.000000916 0.000000007 20 6 0.000000559 -0.000001445 -0.000000919 21 6 -0.000000239 -0.000002164 -0.000001116 22 6 -0.000000204 -0.000001412 -0.000000519 23 6 0.000000909 0.000000189 -0.000000206 24 6 0.000001886 0.000000945 -0.000000247 25 6 0.000001375 0.000000256 -0.000000407 26 6 0.000000232 0.000000649 0.000000327 27 6 0.000000901 0.000002320 0.000000813 28 6 0.000001296 0.000002809 0.000000974 29 6 0.000000413 0.000001789 0.000000841 30 6 -0.000000285 0.000000283 0.000000131 31 6 -0.000000312 -0.000000284 0.000000021 32 1 -0.000004121 0.000004260 0.000003330 33 1 -0.000003576 0.000001270 0.000001782 34 1 0.000000661 0.000000838 0.000000311 35 1 0.000000383 -0.000002506 -0.000001277 36 1 -0.000000262 -0.000004925 -0.000002356 37 1 -0.000000852 -0.000003527 -0.000001433 38 1 -0.000000566 -0.000002090 -0.000000806 39 1 0.000002423 0.000002239 0.000000363 40 1 0.000002116 0.000000799 -0.000000180 41 1 0.000001525 0.000002980 0.000001025 42 1 0.000000716 0.000002348 0.000000884 43 1 -0.000000724 -0.000000573 -0.000000061 44 1 -0.000002573 -0.000001335 0.000000267 45 1 -0.000002226 -0.000000919 0.000000168 46 1 0.000003508 -0.000000263 -0.000001139 47 1 0.000003564 -0.000002305 -0.000002200 48 1 0.000003092 -0.000000783 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004925 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000099 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -3.96D-11 DEPred=-1.48D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.04664521D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 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0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01031 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.545537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964135 7.929880 6.648862 2 9 0 -2.037564 10.789955 2.893236 3 9 0 2.327122 9.578262 -0.075652 4 8 0 1.106913 8.410588 4.411565 5 7 0 1.141278 11.148656 5.065994 6 7 0 2.166215 10.869294 5.895509 7 7 0 2.746659 12.497943 4.439399 8 7 0 -0.478321 7.356351 6.487919 9 7 0 3.707286 4.247098 12.059661 10 6 0 3.101891 11.703068 5.483602 11 6 0 1.508043 12.114886 4.201997 12 6 0 -0.087002 10.386182 5.128833 13 6 0 -0.047952 9.169275 4.169091 14 6 0 -1.328001 8.296902 4.356263 15 6 0 -1.292904 7.067534 3.438559 16 6 0 -1.457416 7.850997 5.789334 17 6 0 -2.195866 7.247605 8.025629 18 6 0 -0.874424 7.014055 7.765966 19 6 0 2.936644 4.718738 11.336205 20 6 0 0.109126 6.433436 8.698339 21 6 0 -0.140630 6.390704 10.075606 22 6 0 0.781055 5.827093 10.943559 23 6 0 1.976464 5.303348 10.438323 24 6 0 2.241989 5.350274 9.066019 25 6 0 1.311274 5.912935 8.205228 26 6 0 0.046130 9.669478 2.732559 27 6 0 1.161502 9.374750 1.949898 28 6 0 1.245187 9.874589 0.659129 29 6 0 0.256634 10.669363 0.100961 30 6 0 -0.860704 10.970378 0.873282 31 6 0 -0.943754 10.468670 2.161030 32 1 0 4.072741 11.744220 5.955819 33 1 0 0.845923 12.498886 3.437770 34 1 0 1.017187 8.018940 5.297465 35 1 0 -2.197842 8.911712 4.109477 36 1 0 -2.752781 7.038143 8.926540 37 1 0 -1.053567 6.817838 10.477043 38 1 0 0.587971 5.796969 12.009898 39 1 0 3.171719 4.944745 8.683196 40 1 0 1.506402 5.947894 7.139681 41 1 0 1.959968 8.766572 2.354902 42 1 0 0.366797 11.039892 -0.910999 43 1 0 -1.666933 11.587408 0.494322 44 1 0 -0.928724 11.038045 4.887291 45 1 0 -0.183379 10.043585 6.160903 46 1 0 -0.398692 6.477206 3.647631 47 1 0 -2.175112 6.444826 3.602900 48 1 0 -1.273775 7.373845 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810748 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670119 4.225452 4.794527 0.000000 5 N 5.451643 3.867115 5.505351 2.815400 0.000000 6 N 5.960553 5.166401 6.111253 3.060955 1.347826 7 N 7.639509 5.310050 5.393165 4.404090 2.188708 8 N 2.556191 5.209858 7.475819 2.817025 4.361944 9 N 9.345988 12.642612 13.326364 9.087902 10.155161 10 C 7.238194 5.827329 6.001697 3.996201 2.079849 11 C 6.595590 4.004951 5.040201 3.731842 1.347073 12 C 4.076985 2.994265 5.793737 2.417205 1.447062 13 C 4.023617 2.865827 4.881197 1.402894 2.477226 14 C 2.840361 2.976447 5.885888 2.438193 3.838431 15 C 3.720578 3.835142 5.635426 2.917131 5.022882 16 C 1.736437 4.166705 7.190566 2.964317 4.260398 17 C 1.717912 6.238170 9.566616 5.032131 5.925721 18 C 2.540384 6.273262 8.849634 4.138599 5.333651 19 C 8.191570 11.527626 12.418413 8.057811 9.158752 20 C 3.985553 7.568801 9.580832 4.825053 6.040908 21 C 4.699342 8.633551 10.922379 6.141470 7.026921 22 C 6.073926 9.868248 11.742427 7.031897 7.936912 23 C 6.757825 10.155964 11.355242 6.836144 7.982924 24 C 6.292912 9.274047 10.072402 5.684880 7.129727 25 C 4.976893 7.950930 9.112603 4.546637 6.107083 26 C 5.236919 2.371300 3.619019 2.351409 2.971908 27 C 6.417850 3.623081 2.345834 2.644314 3.585695 28 C 7.574774 4.074995 1.341005 4.030285 4.588519 29 C 7.794430 3.615893 2.347044 4.940278 5.065952 30 C 6.857578 2.344731 3.605648 4.789936 4.649575 31 C 5.537873 1.354906 4.061305 3.675030 3.639857 32 H 8.034122 6.901149 6.642078 4.721647 3.120891 33 H 6.760435 3.395801 4.802929 4.210769 2.135760 34 H 4.205369 4.773923 5.746112 0.972758 3.140717 35 H 2.828370 2.243374 6.199588 3.356157 4.131412 36 H 2.455134 7.140616 10.644110 6.096380 6.853017 37 H 4.420619 8.617429 11.419648 6.632838 7.269992 38 H 6.775505 10.720861 12.782149 8.052016 8.784333 39 H 7.120270 9.737902 9.944860 5.875570 7.462932 40 H 4.914760 7.351023 8.118754 3.696899 5.610830 41 H 6.586725 4.512665 2.588674 2.254838 3.700622 42 H 8.827162 4.507285 2.583996 5.982532 6.027943 43 H 7.275892 2.555012 4.507107 5.755971 5.383190 44 H 4.111778 2.295067 6.112471 3.357627 2.080644 45 H 3.526820 3.830498 6.738973 2.718771 2.043214 46 H 4.207036 4.674914 5.559627 2.566790 5.119152 47 H 3.479343 4.404848 6.604565 3.910224 5.938444 48 H 4.615467 3.536411 4.889421 3.290646 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405693 0.000000 9 N 9.177426 11.272428 7.630928 0.000000 10 C 1.319218 1.359549 5.720185 9.960047 0.000000 11 C 2.202877 1.318052 5.640455 11.334974 2.086253 12 C 2.428616 3.600623 3.343669 10.006066 3.468297 13 C 3.282242 4.354646 2.974706 10.029493 4.250829 14 C 4.603914 5.853076 2.480031 10.054719 5.700596 15 C 5.696971 6.841717 3.169473 10.357613 6.707055 16 C 4.717213 6.410201 1.300509 8.887026 5.976555 17 C 6.056550 8.053300 2.307886 7.753945 7.374231 18 C 5.254233 7.365549 1.381110 6.861773 6.557980 19 C 8.247671 10.397983 6.490367 1.157463 9.113788 20 C 5.635983 7.865964 2.466337 5.387515 6.860043 21 C 6.546183 8.797820 3.730684 4.830940 7.734446 22 C 7.268100 9.521971 4.876206 3.507833 8.350119 23 C 7.186997 9.399068 5.083943 2.596179 8.171430 24 C 6.365333 8.529330 4.251004 3.510838 7.343782 25 C 5.534548 7.720370 2.869712 4.834515 6.643733 26 C 3.992314 4.266893 4.441659 11.393028 4.587090 27 C 4.337160 4.297054 5.230353 11.618138 4.655452 28 C 5.409012 4.840129 6.579271 12.950008 5.483267 29 C 6.104364 5.325972 7.232527 14.005820 6.175504 30 C 5.864744 5.297520 6.688166 13.827657 6.123238 31 C 4.876345 4.788326 5.350246 12.582648 5.378704 32 H 2.098565 2.150842 6.344185 9.674569 1.080385 33 H 3.230978 2.148502 6.123945 12.272588 3.147721 34 H 3.130885 4.877378 2.023055 8.196995 4.237149 35 H 5.105588 6.117025 3.321579 10.946898 6.145491 36 H 6.932633 8.954758 3.349820 7.703171 8.239693 37 H 6.911711 9.119126 4.066203 5.637296 8.128208 38 H 8.099697 10.338057 5.836171 3.483490 9.153925 39 H 6.624388 8.674173 4.894678 3.489134 7.477781 40 H 5.118935 7.192558 2.519458 5.651797 6.197596 41 H 4.123091 4.345934 5.001581 10.847171 4.440243 42 H 7.042411 6.034601 8.308230 15.017953 6.986519 43 H 6.661946 5.989366 7.432217 14.714600 6.902751 44 H 3.259391 3.979994 4.039770 10.911115 4.128401 45 H 2.504560 4.191965 2.723079 9.139578 3.742408 46 H 5.560768 6.838816 2.974303 9.622613 6.552442 47 H 6.609016 7.846260 3.468907 10.533253 7.683288 48 H 6.028163 6.827840 4.174231 11.317492 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822706 3.914671 2.549686 1.534522 0.000000 16 C 5.430869 2.956596 2.519849 1.506411 2.483349 17 C 7.213150 4.763339 4.814482 3.913881 4.678565 18 C 6.663069 4.352671 4.273820 3.671172 4.347923 19 C 10.375009 8.932739 8.948889 8.928048 9.261681 20 C 7.379222 5.329544 5.293730 4.938771 5.480242 21 C 8.365624 6.359032 6.528091 6.144455 6.770246 22 C 9.247351 7.439748 7.599398 7.344422 7.884479 23 C 9.247065 7.634381 7.638515 7.541373 7.924506 24 C 8.364051 6.803382 6.618799 6.603730 6.863873 25 C 7.384359 5.606186 5.361124 5.240573 5.553015 26 C 3.205692 2.504699 1.524033 2.531523 3.010242 27 C 3.563760 3.561936 2.535709 3.626289 3.682861 28 C 4.199993 4.691984 3.806509 4.772755 4.695391 29 C 4.524827 5.047552 4.346576 5.123205 5.149156 30 C 4.242783 4.364587 3.842772 4.415540 4.690377 31 C 3.589831 3.090095 2.554055 3.111795 3.649892 32 H 3.129050 4.453272 5.177146 6.603831 7.549710 33 H 1.081621 2.862440 3.524224 4.819361 5.837308 34 H 4.268227 2.617538 1.931584 2.542249 3.114036 35 H 4.899232 2.769259 2.166085 1.093398 2.161027 36 H 8.139364 5.721741 5.872917 4.949940 5.678912 37 H 8.602137 6.501590 6.806671 6.302927 7.046976 38 H 10.085926 8.298525 8.558919 8.276396 8.866784 39 H 8.617417 7.270625 6.970658 7.085674 7.207309 40 H 6.830942 5.126484 4.649485 4.615094 4.773678 41 H 3.850611 3.808926 2.735909 3.877728 3.826515 42 H 5.347970 6.092031 5.429414 6.175790 6.119876 43 H 4.909742 5.041609 4.687472 5.084967 5.407189 44 H 2.750827 1.091679 2.187206 2.820509 4.242217 45 H 3.314892 1.091709 2.179466 2.760033 4.183190 46 H 5.977156 4.191803 2.764449 2.162653 1.091702 47 H 6.787793 4.714124 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738643 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265627 1.438718 2.791342 24 C 5.538581 4.937291 3.764351 2.456650 2.420234 25 C 4.154307 3.756811 2.486502 3.724373 1.399728 26 C 3.861528 6.237675 5.764882 10.338647 6.787227 27 C 4.890995 7.260246 6.598827 10.626963 7.436415 28 C 6.141498 8.544426 7.948744 11.976802 8.818223 29 C 6.575618 8.973491 8.566964 12.993195 9.585392 30 C 5.852707 8.172990 7.947438 12.766190 9.097028 31 C 4.503405 6.807097 6.584412 11.502306 7.754229 32 H 6.765171 7.987434 7.079938 8.921696 7.171895 33 H 5.695446 7.607686 7.195571 11.282158 8.062638 34 H 2.528597 4.285038 3.268253 7.144371 3.860614 35 H 2.120204 4.255056 4.326944 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738426 2.724065 4.589789 2.159493 38 H 6.862802 5.072326 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405276 40 H 3.772194 4.022554 2.682771 4.600787 2.148847 41 H 4.930732 7.192730 6.354896 9.899630 7.007734 42 H 7.641418 10.040518 9.645605 14.019811 10.659512 43 H 6.483966 8.708286 8.626727 13.635174 9.850061 44 H 3.354172 5.081559 4.947950 9.821568 6.066600 45 H 2.562943 3.917246 3.497402 8.054334 4.422365 46 H 2.755919 4.794811 4.180336 8.563343 5.076361 47 H 2.696831 4.495043 4.398514 9.429392 5.584028 48 H 3.437351 5.711745 5.402553 10.237573 6.526037 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043977 9.095304 9.064660 7.974336 6.757389 27 C 8.753697 9.675564 9.449541 8.246395 7.150926 28 C 10.135482 11.061968 10.819595 9.598898 8.523068 29 C 10.860861 11.886317 11.773402 10.611626 9.455952 30 C 10.304111 11.426252 11.474091 10.408324 9.168023 31 C 8.939538 10.082263 10.184390 9.166559 7.897607 32 H 7.961487 8.409824 8.122318 7.342175 6.832966 33 H 9.074362 10.042605 10.102556 9.204827 8.143707 34 H 5.179028 6.061215 5.892629 4.777439 3.602337 35 H 6.795756 8.068047 8.396392 7.547400 6.171040 36 H 2.926237 4.245351 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146862 1.083831 41 H 8.346649 9.153983 8.794083 7.535896 6.541435 42 H 11.940600 12.956675 12.818192 11.637395 10.501586 43 H 11.006195 12.180329 12.314499 11.298473 10.026337 44 H 7.009813 8.170419 8.493575 7.737307 6.503310 45 H 5.354463 6.448468 6.740259 6.029037 4.845154 46 H 6.433735 7.419232 7.289225 6.132055 4.900416 47 H 6.785129 7.937618 8.078462 7.110168 5.798208 48 H 7.830438 8.931651 8.923171 7.811642 6.529247 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489727 6.288522 7.070881 7.125300 33 H 3.023664 3.474706 3.842811 3.850807 3.438825 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739620 4.020371 4.968550 5.018166 4.061897 36 H 7.288568 8.333960 9.611413 10.006657 9.159552 37 H 8.325755 9.173687 10.536576 11.145131 10.464846 38 H 10.067717 10.692663 12.078860 12.871394 12.364749 39 H 8.215989 8.306818 9.612520 10.720249 10.656615 40 H 5.950235 6.228655 7.581867 8.567249 8.372352 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944690 4.015156 45 H 3.456323 4.470862 5.686728 6.108036 5.410790 46 H 3.350496 3.703008 4.814114 5.530145 5.300855 47 H 4.011208 4.738129 5.668114 6.001973 5.446018 48 H 2.670070 3.182464 3.949122 4.294565 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992455 4.162024 0.000000 34 H 4.436630 4.862875 4.853629 0.000000 35 H 2.791649 7.124064 4.752212 3.541859 0.000000 36 H 7.798284 8.806821 8.537974 5.323984 5.198299 37 H 9.082770 8.425541 9.243037 5.706023 6.799968 38 H 11.007777 9.174164 10.884099 7.083653 8.937506 39 H 9.486280 7.381279 9.486247 5.055280 8.092460 40 H 7.157348 6.448644 7.553534 2.814662 5.629189 41 H 3.371397 5.128041 4.042755 3.179067 4.515195 42 H 3.388391 7.834748 4.611943 6.934996 6.025919 43 H 2.133654 7.924418 3.976069 6.558097 4.528858 44 H 2.785124 5.162856 2.717452 3.615218 2.595563 45 H 4.093635 4.587894 3.808336 2.507204 3.089910 46 H 4.294050 7.284427 6.152540 2.665260 3.062199 47 H 4.448208 8.523818 6.767982 3.942101 2.518465 48 H 3.120798 7.771674 5.644159 3.757224 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310827 0.000000 38 H 4.712561 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482343 0.000000 41 H 8.269456 8.879647 10.194109 7.491463 5.571784 42 H 11.069008 12.228273 13.945849 11.707560 9.593778 43 H 9.642467 11.080601 13.085192 11.601516 9.275503 44 H 5.970086 7.005074 8.972222 8.267456 6.075584 45 H 4.825273 5.458181 7.269076 6.604303 4.537405 46 H 5.807174 6.869189 8.447705 6.360282 4.012974 47 H 5.387659 6.975015 8.873103 7.526503 5.129259 48 H 6.709966 8.108906 9.924256 8.078645 5.685077 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941258 4.488310 0.000000 45 H 4.550862 7.162898 6.057595 1.779487 0.000000 46 H 3.532085 6.495012 6.137260 4.755938 4.368290 47 H 4.903763 6.924682 6.030560 4.929585 4.843702 48 H 3.521084 5.198982 4.637145 4.447560 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242849528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000030 -0.000021 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3087. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3087. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3119 1500. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000004531 -0.000002165 2 9 -0.000001206 -0.000001834 -0.000000484 3 9 0.000001988 0.000004384 0.000001487 4 8 0.000000722 0.000001002 0.000000614 5 7 -0.000003174 0.000001431 0.000001213 6 7 -0.000002523 0.000001621 0.000001788 7 7 -0.000003950 0.000002369 0.000002433 8 7 0.000000694 -0.000001429 -0.000001055 9 7 0.000001114 0.000001707 0.000000141 10 6 -0.000003864 0.000004063 0.000003243 11 6 -0.000004023 0.000002089 0.000002505 12 6 -0.000001841 -0.000000812 0.000000136 13 6 -0.000000388 0.000000354 0.000000131 14 6 0.000001503 -0.000001516 -0.000000900 15 6 0.000002850 -0.000001134 -0.000001295 16 6 0.000000306 -0.000002266 -0.000001237 17 6 -0.000000064 -0.000003792 -0.000001719 18 6 0.000000370 -0.000002299 -0.000001253 19 6 0.000001235 0.000000869 0.000000511 20 6 0.000000652 -0.000001424 -0.000000825 21 6 -0.000000037 -0.000002313 -0.000001155 22 6 0.000000207 -0.000001462 -0.000000913 23 6 0.000000861 0.000000209 -0.000000242 24 6 0.000001410 0.000001073 0.000000030 25 6 0.000001554 0.000000141 -0.000000290 26 6 0.000000180 0.000000577 0.000000067 27 6 0.000001255 0.000002112 0.000000699 28 6 0.000000836 0.000002862 0.000001137 29 6 0.000000849 0.000001882 0.000000529 30 6 -0.000000182 0.000000173 0.000000249 31 6 -0.000000560 -0.000000391 -0.000000130 32 1 -0.000004062 0.000004239 0.000003332 33 1 -0.000003448 0.000001449 0.000001712 34 1 0.000000704 0.000000929 0.000000092 35 1 0.000000277 -0.000002448 -0.000001414 36 1 -0.000000231 -0.000004893 -0.000002293 37 1 -0.000000926 -0.000003383 -0.000001394 38 1 -0.000000529 -0.000002045 -0.000000847 39 1 0.000002386 0.000002172 0.000000374 40 1 0.000002063 0.000000784 -0.000000324 41 1 0.000001459 0.000003151 0.000001006 42 1 0.000000680 0.000002307 0.000000998 43 1 -0.000000815 -0.000000603 -0.000000042 44 1 -0.000002743 -0.000001225 0.000000038 45 1 -0.000002178 -0.000000779 0.000000341 46 1 0.000003493 -0.000000163 -0.000001182 47 1 0.000003497 -0.000002372 -0.000002209 48 1 0.000003198 -0.000000831 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000685 RMS 0.000000117 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 3.96D-11 DEPred=-5.55D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.10891493D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584585D-03 Quartic linear search produced a step of -0.74082. Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 0.00000 2.13175 A41 2.16388 -0.00000 -0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 -0.00000 0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 0.00000 0.00000 -0.00000 0.00000 2.11179 A49 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 0.00000 2.08094 A51 2.10571 -0.00000 -0.00000 0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 0.00000 2.08770 A55 2.10470 -0.00000 -0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 -0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 0.00000 2.08884 A61 2.09064 -0.00000 -0.00000 0.00000 -0.00000 2.09064 A62 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 -0.00000 0.00000 -0.00000 2.10426 A64 2.08171 0.00000 -0.00000 0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 -0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 -0.00000 0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 0.00000 2.10172 A72 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 -0.00000 0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 0.00000 2.13956 A75 2.06394 -0.00000 -0.00000 0.00000 -0.00000 2.06394 A76 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3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01013 D11 3.13684 -0.00000 -0.00000 0.00000 0.00000 3.13684 D12 -3.07274 0.00000 0.00001 0.00000 0.00001 -3.07273 D13 0.07424 -0.00000 0.00000 0.00000 0.00001 0.07424 D14 -1.58703 0.00000 0.00001 0.00000 0.00001 -1.58702 D15 2.55854 -0.00000 0.00001 0.00000 0.00002 2.55856 D16 0.50385 0.00000 0.00002 0.00000 0.00002 0.50387 D17 1.46810 0.00000 0.00001 -0.00000 0.00001 1.46810 D18 -0.66951 0.00000 0.00001 -0.00000 0.00001 -0.66950 D19 -2.72420 0.00000 0.00001 -0.00000 0.00001 -2.72419 D20 -0.00372 -0.00000 -0.00001 0.00000 -0.00000 -0.00372 D21 3.13123 0.00000 0.00000 0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00001 -0.00000 0.00001 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 -0.00001 -0.00000 -0.00001 0.00720 D25 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 -0.00000 0.00000 0.00000 -0.00576 D27 -3.12773 -0.00000 -0.00001 0.00000 -0.00001 -3.12774 D28 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0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.725014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929942 6.648879 2 9 0 -2.037571 10.789937 2.893226 3 9 0 2.327130 9.578275 -0.075651 4 8 0 1.106924 8.410605 4.411571 5 7 0 1.141257 11.148676 5.065995 6 7 0 2.166199 10.869316 5.895506 7 7 0 2.746628 12.497975 4.439402 8 7 0 -0.478317 7.356337 6.487916 9 7 0 3.707265 4.247033 12.059646 10 6 0 3.101867 11.703100 5.483602 11 6 0 1.508013 12.114913 4.202004 12 6 0 -0.087014 10.386188 5.128828 13 6 0 -0.047948 9.169280 4.169090 14 6 0 -1.327986 8.296892 4.356260 15 6 0 -1.292863 7.067513 3.438572 16 6 0 -1.457406 7.851002 5.789336 17 6 0 -2.195848 7.247664 8.025647 18 6 0 -0.874416 7.014071 7.765971 19 6 0 2.936627 4.718688 11.336195 20 6 0 0.109128 6.433435 8.698341 21 6 0 -0.140613 6.390728 10.075611 22 6 0 0.781066 5.827101 10.943560 23 6 0 1.976453 5.303314 10.438317 24 6 0 2.241963 5.350214 9.066009 25 6 0 1.311254 5.912892 8.205222 26 6 0 0.046132 9.669478 2.732556 27 6 0 1.161509 9.374758 1.949897 28 6 0 1.245191 9.874594 0.659127 29 6 0 0.256631 10.669357 0.100954 30 6 0 -0.860711 10.970363 0.873272 31 6 0 -0.943758 10.468659 2.161022 32 1 0 4.072719 11.744256 5.955816 33 1 0 0.845889 12.498914 3.437780 34 1 0 1.017194 8.018948 5.297465 35 1 0 -2.197834 8.911686 4.109459 36 1 0 -2.752759 7.038231 8.926568 37 1 0 -1.053533 6.817895 10.477053 38 1 0 0.587994 5.796997 12.009902 39 1 0 3.171676 4.944653 8.683181 40 1 0 1.506369 5.947832 7.139672 41 1 0 1.959980 8.766590 2.354904 42 1 0 0.366793 11.039883 -0.911006 43 1 0 -1.666945 11.587384 0.494310 44 1 0 -0.928741 11.038042 4.887278 45 1 0 -0.183395 10.043594 6.160899 46 1 0 -0.398653 6.477192 3.647670 47 1 0 -2.175072 6.444802 3.602902 48 1 0 -1.273713 7.373812 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810716 0.000000 3 F 8.713986 5.415992 0.000000 4 O 4.670110 4.225452 4.794530 0.000000 5 N 5.451589 3.867114 5.505359 2.815401 0.000000 6 N 5.960502 5.166398 6.111252 3.060945 1.347826 7 N 7.639455 5.310049 5.393174 4.404088 2.188708 8 N 2.556190 5.209864 7.475825 2.817035 4.361962 9 N 9.345988 12.642626 13.326378 9.087913 10.155206 10 C 7.238142 5.827327 6.001699 3.996194 2.079849 11 C 6.595535 4.004950 5.040220 3.731847 1.347073 12 C 4.076934 2.994262 5.793740 2.417204 1.447061 13 C 4.023597 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976450 5.885886 2.438192 3.838432 15 C 3.720609 3.835158 5.635427 2.917122 5.022881 16 C 1.736436 4.166700 7.190567 2.964318 4.260390 17 C 1.717912 6.238149 9.566615 5.032126 5.925682 18 C 2.540383 6.273257 8.849638 4.138601 5.333645 19 C 8.191569 11.527639 12.418426 8.057822 9.158794 20 C 3.985553 7.568804 9.580839 4.825059 6.040920 21 C 4.699342 8.633548 10.922378 6.141466 7.026913 22 C 6.073926 9.868249 11.742429 7.031896 7.936918 23 C 6.757824 10.155975 11.355254 6.836154 7.982959 24 C 6.292911 9.274063 10.072423 5.684901 7.129784 25 C 4.976891 7.950944 9.112623 4.546660 6.107133 26 C 5.236902 2.371300 3.619019 2.351410 2.971912 27 C 6.417841 3.623081 2.345834 2.644316 3.585702 28 C 7.574763 4.074994 1.341006 4.030287 4.588527 29 C 7.794415 3.615893 2.347044 4.940280 5.065959 30 C 6.857557 2.344731 3.605647 4.789938 4.649580 31 C 5.537850 1.354906 4.061305 3.675031 3.639860 32 H 8.034072 6.901147 6.642074 4.721637 3.120891 33 H 6.760383 3.395804 4.802958 4.210781 2.135760 34 H 4.205358 4.773923 5.746113 0.972757 3.140727 35 H 2.828367 2.243376 6.199579 3.356156 4.131418 36 H 2.455134 7.140589 10.644108 6.096373 6.852966 37 H 4.420620 8.617418 11.419639 6.632826 7.269960 38 H 6.775505 10.720859 12.782146 8.052010 8.784327 39 H 7.120269 9.737925 9.944891 5.875600 7.463010 40 H 4.914758 7.351041 8.118784 3.696937 5.610902 41 H 6.586721 4.512665 2.588674 2.254841 3.700629 42 H 8.827147 4.507285 2.583996 5.982535 6.027950 43 H 7.275868 2.555011 4.507107 5.755972 5.383194 44 H 4.111722 2.295061 6.112470 3.357627 2.080643 45 H 3.526760 3.830494 6.738977 2.718773 2.043214 46 H 4.207057 4.674934 5.559651 2.566786 5.119153 47 H 3.479397 4.404855 6.604561 3.910221 5.938443 48 H 4.615500 3.536439 4.889406 3.290623 5.219330 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436828 6.405710 0.000000 9 N 9.177479 11.272487 7.630926 0.000000 10 C 1.319218 1.359549 5.720203 9.960110 0.000000 11 C 2.202878 1.318052 5.640474 11.335024 2.086254 12 C 2.428616 3.600622 3.343686 10.006099 3.468297 13 C 3.282237 4.354645 2.974716 10.029507 4.250825 14 C 4.603908 5.853075 2.480028 10.054713 5.700592 15 C 5.696958 6.841715 3.169448 10.357572 6.707046 16 C 4.717203 6.410194 1.300509 8.887025 5.976546 17 C 6.056511 8.053259 2.307886 7.753946 7.374191 18 C 5.254227 7.365543 1.381110 6.861773 6.557975 19 C 8.247720 10.398037 6.490366 1.157463 9.113845 20 C 5.635997 7.865978 2.466337 5.387515 6.860059 21 C 6.546175 8.797811 3.730684 4.830941 7.734437 22 C 7.268107 9.521978 4.876205 3.507835 8.350127 23 C 7.187037 9.399111 5.083942 2.596180 8.171476 24 C 6.365399 8.529400 4.251002 3.510837 7.343857 25 C 5.534605 7.720428 2.869710 4.834515 6.643796 26 C 3.992310 4.266895 4.441666 11.393042 4.587089 27 C 4.337157 4.297059 5.230361 11.618152 4.655452 28 C 5.409010 4.840137 6.579277 12.950022 5.483269 29 C 6.104364 5.325980 7.232533 14.005835 6.175507 30 C 5.864744 5.297525 6.688171 13.827672 6.123240 31 C 4.876343 4.788328 5.350252 12.582662 5.378704 32 H 2.098565 2.150842 6.344201 9.674639 1.080385 33 H 3.230979 2.148501 6.123966 12.272635 3.147721 34 H 3.130889 4.877387 2.023062 8.197006 4.237156 35 H 5.105591 6.117028 3.321583 10.946902 6.145494 36 H 6.932582 8.954704 3.349821 7.703173 8.239640 37 H 6.911676 9.119088 4.066203 5.637298 8.128169 38 H 8.099690 10.338049 5.836170 3.483492 9.153917 39 H 6.624480 8.674272 4.894676 3.489132 7.477886 40 H 5.119016 7.192640 2.519455 5.651796 6.197684 41 H 4.123086 4.345938 5.001590 10.847184 4.440241 42 H 7.042412 6.034610 8.308235 15.017968 6.986523 43 H 6.661947 5.989370 7.432222 14.714615 6.902753 44 H 3.259394 3.979992 4.039787 10.911150 4.128403 45 H 2.504565 4.191965 2.723099 9.139615 3.742411 46 H 5.560753 6.838820 2.974263 9.622552 6.552434 47 H 6.609008 7.846258 3.468887 10.533214 7.683281 48 H 6.028144 6.827833 4.174207 11.317443 6.888933 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822712 3.914670 2.549685 1.534522 0.000000 16 C 5.430863 2.956588 2.519847 1.506411 2.483348 17 C 7.213109 4.763305 4.814470 3.913881 4.678578 18 C 6.663064 4.352666 4.273820 3.671170 4.347912 19 C 10.375055 8.932770 8.948903 8.928044 9.261642 20 C 7.379235 5.329554 5.293735 4.938768 5.480219 21 C 8.365615 6.359028 6.528088 6.144452 6.770230 22 C 9.247357 7.439754 7.599399 7.344419 7.884456 23 C 9.247103 7.634407 7.638527 7.541368 7.924472 24 C 8.364112 6.803423 6.618819 6.603725 6.863829 25 C 7.384411 5.606223 5.361143 5.240568 5.552975 26 C 3.205701 2.504700 1.524033 2.531523 3.010247 27 C 3.563775 3.561938 2.535709 3.626288 3.682862 28 C 4.200010 4.691986 3.806509 4.772754 4.695395 29 C 4.524842 5.047554 4.346576 5.123205 5.149165 30 C 4.242794 4.364587 3.842772 4.415540 4.690390 31 C 3.589838 3.090095 2.554055 3.111796 3.649904 32 H 3.129051 4.453272 5.177140 6.603825 7.549696 33 H 1.081621 2.862440 3.524234 4.819370 5.837326 34 H 4.268240 2.617545 1.931585 2.542241 3.114013 35 H 4.899237 2.769265 2.166085 1.093398 2.161026 36 H 8.139311 5.721699 5.872902 4.949941 5.678930 37 H 8.602102 6.501568 6.806660 6.302925 7.046971 38 H 10.085919 8.298523 8.558916 8.276393 8.866765 39 H 8.617502 7.270680 6.970686 7.085669 7.207257 40 H 6.831016 5.126536 4.649515 4.615088 4.773628 41 H 3.850625 3.808929 2.735910 3.877727 3.826511 42 H 5.347985 6.092033 5.429414 6.175789 6.119886 43 H 4.909750 5.041609 4.687472 5.084967 5.407204 44 H 2.750822 1.091679 2.187205 2.820510 4.242220 45 H 3.314890 1.091709 2.179466 2.760032 4.183185 46 H 5.977169 4.191801 2.764455 2.162653 1.091702 47 H 6.787797 4.714124 3.502571 2.171483 1.092275 48 H 5.787795 4.240589 2.809013 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230058 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399727 26 C 3.861526 6.237666 5.764882 10.338660 6.787233 27 C 4.890996 7.260242 6.598830 10.626976 7.436422 28 C 6.141498 8.544421 7.948746 11.976816 8.818230 29 C 6.575616 8.973483 8.566964 12.993209 9.585397 30 C 5.852703 8.172976 7.947436 12.766204 9.097032 31 C 4.503401 6.807082 6.584409 11.502320 7.754233 32 H 6.765162 7.987394 7.079933 8.921759 7.171911 33 H 5.695443 7.607649 7.195568 11.282202 8.062652 34 H 2.528594 4.285031 3.268254 7.144382 3.860620 35 H 2.120205 4.255057 4.326947 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738426 2.724065 4.589790 2.159493 38 H 6.862801 5.072326 4.650898 2.670714 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772192 4.022553 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354902 9.899643 7.007742 42 H 7.641416 10.040509 9.645606 14.019825 10.659517 43 H 6.483962 8.708269 8.626724 13.635188 9.850064 44 H 3.354164 5.081524 4.947946 9.821601 6.066611 45 H 2.562932 3.917203 3.497396 8.054369 4.422378 46 H 2.755911 4.794812 4.180311 8.563285 5.076321 47 H 2.696838 4.495075 4.398514 9.429356 5.584012 48 H 3.437351 5.711759 5.402543 10.237528 6.526013 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095305 9.064672 7.974355 6.757407 27 C 8.753696 9.675566 9.449553 8.246416 7.150946 28 C 10.135480 11.061970 10.819607 9.598918 8.523086 29 C 10.860859 11.886319 11.773413 10.611646 9.455969 30 C 10.304108 11.426254 11.474102 10.408342 9.168039 31 C 8.939535 10.082264 10.184401 9.166577 7.897623 32 H 7.961478 8.409833 8.122368 7.342256 6.833031 33 H 9.074355 10.042611 10.102591 9.204884 8.143756 34 H 5.179024 6.061215 5.892639 4.777459 3.602359 35 H 6.795761 8.068051 8.396396 7.547402 6.171041 36 H 2.926238 4.245352 5.259350 5.274097 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346648 9.153985 8.794095 7.535918 6.541457 42 H 11.940597 12.956676 12.818204 11.637415 10.501603 43 H 11.006192 12.180331 12.314510 11.298490 10.026350 44 H 7.009812 8.170428 8.493602 7.737347 6.503344 45 H 5.354459 6.448476 6.740289 6.029083 4.845197 46 H 6.433700 7.419190 7.289170 6.131992 4.900357 47 H 6.785125 7.937605 8.078431 7.110124 5.798168 48 H 7.830420 8.931625 8.923131 7.811592 6.529203 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489722 6.288519 7.070880 7.125299 33 H 3.023683 3.474732 3.842840 3.850833 3.438845 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739616 4.020364 4.968541 5.018158 4.061890 36 H 7.288555 8.333954 9.611407 10.006646 9.159535 37 H 8.325745 9.173677 10.536566 11.145121 10.464835 38 H 10.067714 10.692660 12.078857 12.871392 12.364747 39 H 8.216016 8.306847 9.612549 10.720277 10.656641 40 H 5.950261 6.228685 7.581895 8.567274 8.372374 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970374 4.894575 4.944688 4.015153 45 H 3.456324 4.470866 5.686731 6.108038 5.410790 46 H 3.350516 3.703029 4.814140 5.530175 5.300883 47 H 4.011207 4.738126 5.668111 6.001973 5.446019 48 H 2.670068 3.182450 3.949114 4.294572 3.925163 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862878 4.853646 0.000000 35 H 2.791644 7.124066 4.752221 3.541856 0.000000 36 H 7.798265 8.806769 8.537922 5.323977 5.198299 37 H 9.082759 8.425501 9.243005 5.706011 6.799974 38 H 11.007775 9.174156 10.884092 7.083648 8.937512 39 H 9.486305 7.381395 9.486326 5.055309 8.092461 40 H 7.157370 6.448736 7.553603 2.814700 5.629187 41 H 3.371398 5.128033 4.042779 3.179070 4.515189 42 H 3.388392 7.834748 4.611968 6.934998 6.025911 43 H 2.133653 7.924418 3.976084 6.558098 4.528852 44 H 2.785121 5.162859 2.717445 3.615224 2.595571 45 H 4.093635 4.587899 3.808333 2.507214 3.089917 46 H 4.294073 7.284412 6.152567 2.665231 3.062199 47 H 4.448210 8.523808 6.767994 3.942086 2.518459 48 H 3.120815 7.771649 5.644179 3.757191 2.484917 36 37 38 39 40 36 H 0.000000 37 H 2.310828 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879638 10.194106 7.491495 5.571818 42 H 11.068997 12.228263 13.945847 11.707588 9.593802 43 H 9.642446 11.080590 13.085190 11.601540 9.275522 44 H 5.970041 7.005055 8.972224 8.267508 6.075630 45 H 4.825221 5.458156 7.269076 6.604363 4.537463 46 H 5.807181 6.869165 8.447666 6.360212 4.012905 47 H 5.387699 6.975027 8.873096 7.526446 5.129204 48 H 6.709987 8.108900 9.924234 8.078586 5.685023 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941256 4.488307 0.000000 45 H 4.550867 7.162900 6.057593 1.779488 0.000000 46 H 3.532101 6.495043 6.137288 4.755941 4.368281 47 H 4.903759 6.924681 6.030563 4.929586 4.843700 48 H 3.521059 5.198989 4.637169 4.447567 4.747050 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368842 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241868582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000021 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000039 0.000017 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3103 1638. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000004542 -0.000002185 2 9 -0.000001255 -0.000001894 -0.000000556 3 9 0.000001871 0.000004382 0.000001568 4 8 0.000000658 0.000001191 0.000000476 5 7 -0.000002874 0.000001050 0.000001501 6 7 -0.000003040 0.000002045 0.000001909 7 7 -0.000004226 0.000003232 0.000002878 8 7 0.000000769 -0.000001099 -0.000001039 9 7 0.000001203 0.000001690 0.000000320 10 6 -0.000003816 0.000003260 0.000002701 11 6 -0.000003360 0.000001874 0.000001928 12 6 -0.000002026 -0.000000309 0.000000429 13 6 0.000000052 0.000000029 0.000000020 14 6 0.000000920 -0.000001662 -0.000001009 15 6 0.000002842 -0.000001211 -0.000001427 16 6 0.000000541 -0.000002302 -0.000001273 17 6 -0.000000100 -0.000003927 -0.000001894 18 6 0.000000464 -0.000002256 -0.000001233 19 6 0.000001122 0.000000960 0.000000239 20 6 0.000000625 -0.000001434 -0.000000867 21 6 -0.000000104 -0.000002315 -0.000000972 22 6 0.000000020 -0.000001424 -0.000000783 23 6 0.000000970 0.000000146 -0.000000257 24 6 0.000001608 0.000001013 0.000000009 25 6 0.000001614 0.000000171 -0.000000352 26 6 0.000000287 0.000000631 0.000000265 27 6 0.000001036 0.000002201 0.000000761 28 6 0.000001249 0.000002771 0.000000996 29 6 0.000000573 0.000001859 0.000000705 30 6 -0.000000217 0.000000237 0.000000184 31 6 -0.000000409 -0.000000340 -0.000000045 32 1 -0.000004120 0.000004268 0.000003307 33 1 -0.000003559 0.000001327 0.000001681 34 1 0.000000790 0.000000939 0.000000164 35 1 0.000000353 -0.000002433 -0.000001293 36 1 -0.000000250 -0.000004942 -0.000002312 37 1 -0.000000905 -0.000003468 -0.000001399 38 1 -0.000000561 -0.000002072 -0.000000832 39 1 0.000002398 0.000002223 0.000000356 40 1 0.000002086 0.000000793 -0.000000274 41 1 0.000001499 0.000003048 0.000001043 42 1 0.000000707 0.000002328 0.000000941 43 1 -0.000000771 -0.000000574 -0.000000048 44 1 -0.000002691 -0.000001289 0.000000196 45 1 -0.000002175 -0.000000877 0.000000252 46 1 0.000003455 -0.000000170 -0.000001211 47 1 0.000003557 -0.000002324 -0.000002176 48 1 0.000003124 -0.000000807 -0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004942 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000065 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -2.77D-11 DEPred=-2.73D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.31223928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584594D-03 Quartic linear search produced a step of -0.26220. Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 -0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06297 R20 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 -0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 -0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 -0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 0.00000 -0.00000 2.63444 R44 2.63562 0.00000 -0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R48 2.62905 0.00000 -0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78642 0.00000 -0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 -0.00000 0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 -0.00000 0.00000 1.90550 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.983748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929921 6.648873 2 9 0 -2.037569 10.789943 2.893230 3 9 0 2.327126 9.578272 -0.075652 4 8 0 1.106920 8.410598 4.411568 5 7 0 1.141264 11.148668 5.065996 6 7 0 2.166206 10.869305 5.895507 7 7 0 2.746639 12.497962 4.439403 8 7 0 -0.478320 7.356341 6.487917 9 7 0 3.707274 4.247057 12.059649 10 6 0 3.101876 11.703086 5.483602 11 6 0 1.508023 12.114904 4.202004 12 6 0 -0.087010 10.386185 5.128830 13 6 0 -0.047949 9.169278 4.169090 14 6 0 -1.327991 8.296894 4.356260 15 6 0 -1.292875 7.067519 3.438568 16 6 0 -1.457411 7.850999 5.789334 17 6 0 -2.195855 7.247645 8.025641 18 6 0 -0.874419 7.014066 7.765969 19 6 0 2.936633 4.718707 11.336198 20 6 0 0.109127 6.433436 8.698340 21 6 0 -0.140619 6.390722 10.075610 22 6 0 0.781063 5.827101 10.943559 23 6 0 1.976457 5.303327 10.438318 24 6 0 2.241971 5.350235 9.066012 25 6 0 1.311260 5.912907 8.205224 26 6 0 0.046131 9.669478 2.732557 27 6 0 1.161506 9.374756 1.949897 28 6 0 1.245189 9.874593 0.659127 29 6 0 0.256631 10.669361 0.100957 30 6 0 -0.860709 10.970369 0.873276 31 6 0 -0.943757 10.468663 2.161025 32 1 0 4.072728 11.744239 5.955817 33 1 0 0.845900 12.498907 3.437781 34 1 0 1.017192 8.018944 5.297464 35 1 0 -2.197837 8.911693 4.109463 36 1 0 -2.752767 7.038203 8.926558 37 1 0 -1.053544 6.817877 10.477050 38 1 0 0.587987 5.796991 12.009900 39 1 0 3.171689 4.944684 8.683185 40 1 0 1.506379 5.947853 7.139674 41 1 0 1.959976 8.766584 2.354902 42 1 0 0.366794 11.039888 -0.911003 43 1 0 -1.666942 11.587394 0.494315 44 1 0 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6.238155 9.566615 5.032128 5.925693 18 C 2.540383 6.273257 8.849637 4.138601 5.333645 19 C 8.191569 11.527633 12.418422 8.057817 9.158776 20 C 3.985553 7.568802 9.580838 4.825057 6.040914 21 C 4.699342 8.633548 10.922379 6.141468 7.026913 22 C 6.073927 9.868247 11.742428 7.031896 7.936912 23 C 6.757825 10.155970 11.355250 6.836150 7.982944 24 C 6.292911 9.274057 10.072416 5.684893 7.129762 25 C 4.976891 7.950938 9.112617 4.546652 6.107114 26 C 5.236908 2.371300 3.619019 2.351410 2.971912 27 C 6.417844 3.623081 2.345834 2.644315 3.585701 28 C 7.574766 4.074994 1.341005 4.030286 4.588525 29 C 7.794420 3.615893 2.347044 4.940280 5.065958 30 C 6.857564 2.344731 3.605647 4.789937 4.649580 31 C 5.537857 1.354906 4.061305 3.675030 3.639860 32 H 8.034089 6.901148 6.642074 4.721640 3.120891 33 H 6.760399 3.395804 4.802952 4.210779 2.135760 34 H 4.205363 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243375 6.199581 3.356156 4.131418 36 H 2.455134 7.140596 10.644109 6.096376 6.852981 37 H 4.420620 8.617421 11.419642 6.632831 7.269968 38 H 6.775505 10.720858 12.782147 8.052012 8.784325 39 H 7.120269 9.737916 9.944881 5.875589 7.462981 40 H 4.914758 7.351034 8.118775 3.696924 5.610876 41 H 6.586722 4.512665 2.588674 2.254840 3.700627 42 H 8.827152 4.507285 2.583996 5.982534 6.027948 43 H 7.275875 2.555011 4.507107 5.755971 5.383193 44 H 4.111741 2.295062 6.112469 3.357627 2.080643 45 H 3.526779 3.830495 6.738976 2.718773 2.043214 46 H 4.207047 4.674931 5.559650 2.566788 5.119154 47 H 3.479382 4.404852 6.604561 3.910222 5.938444 48 H 4.615492 3.536434 4.889407 3.290625 5.219330 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405704 0.000000 9 N 9.177456 11.272462 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960083 0.000000 11 C 2.202878 1.318052 5.640467 11.335003 2.086254 12 C 2.428617 3.600622 3.343680 10.006084 3.468298 13 C 3.282238 4.354645 2.974713 10.029500 4.250827 14 C 4.603910 5.853075 2.480028 10.054714 5.700593 15 C 5.696961 6.841715 3.169455 10.357583 6.707048 16 C 4.717206 6.410196 1.300509 8.887025 5.976549 17 C 6.056523 8.053271 2.307886 7.753946 7.374203 18 C 5.254227 7.365543 1.381110 6.861773 6.557975 19 C 8.247699 10.398014 6.490366 1.157463 9.113821 20 C 5.635989 7.865970 2.466337 5.387515 6.860050 21 C 6.546175 8.797810 3.730684 4.830941 7.734437 22 C 7.268100 9.521971 4.876205 3.507835 8.350120 23 C 7.187019 9.399092 5.083942 2.596179 8.171456 24 C 6.365373 8.529373 4.251002 3.510837 7.343828 25 C 5.534582 7.720406 2.869710 4.834515 6.643771 26 C 3.992311 4.266895 4.441664 11.393035 4.587090 27 C 4.337157 4.297058 5.230359 11.618146 4.655452 28 C 5.409010 4.840135 6.579275 12.950016 5.483269 29 C 6.104364 5.325978 7.232531 14.005828 6.175507 30 C 5.864744 5.297524 6.688169 13.827665 6.123240 31 C 4.876344 4.788328 5.350250 12.582655 5.378705 32 H 2.098565 2.150842 6.344195 9.674609 1.080385 33 H 3.230979 2.148501 6.123959 12.272616 3.147721 34 H 3.130886 4.877383 2.023061 8.197000 4.237152 35 H 5.105591 6.117028 3.321581 10.946900 6.145494 36 H 6.932598 8.954720 3.349821 7.703174 8.239656 37 H 6.911685 9.119097 4.066203 5.637298 8.128179 38 H 8.099688 10.338047 5.836171 3.483492 9.153915 39 H 6.624445 8.674235 4.894676 3.489132 7.477847 40 H 5.118986 7.192610 2.519455 5.651796 6.197652 41 H 4.123087 4.345936 5.001588 10.847178 4.440241 42 H 7.042411 6.034608 8.308234 15.017962 6.986522 43 H 6.661947 5.989370 7.432220 14.714608 6.902753 44 H 3.259393 3.979992 4.039781 10.911136 4.128403 45 H 2.504564 4.191965 2.723092 9.139600 3.742411 46 H 5.560758 6.838821 2.974272 9.622567 6.552438 47 H 6.609011 7.846258 3.468896 10.533230 7.683284 48 H 6.028146 6.827833 4.174213 11.317454 6.888935 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822711 3.914671 2.549685 1.534522 0.000000 16 C 5.430865 2.956591 2.519848 1.506411 2.483348 17 C 7.213121 4.763315 4.814474 3.913881 4.678574 18 C 6.663064 4.352666 4.273819 3.671170 4.347915 19 C 10.375036 8.932757 8.948897 8.928044 9.261653 20 C 7.379228 5.329549 5.293733 4.938769 5.480225 21 C 8.365615 6.359027 6.528088 6.144453 6.770234 22 C 9.247351 7.439750 7.599398 7.344420 7.884463 23 C 9.247086 7.634396 7.638522 7.541369 7.924482 24 C 8.364089 6.803407 6.618811 6.603725 6.863842 25 C 7.384392 5.606208 5.361135 5.240569 5.552986 26 C 3.205700 2.504700 1.524033 2.531523 3.010246 27 C 3.563772 3.561938 2.535709 3.626288 3.682862 28 C 4.200006 4.691985 3.806509 4.772754 4.695394 29 C 4.524839 5.047553 4.346576 5.123205 5.149163 30 C 4.242792 4.364587 3.842772 4.415540 4.690387 31 C 3.589837 3.090095 2.554055 3.111796 3.649901 32 H 3.129051 4.453272 5.177142 6.603827 7.549699 33 H 1.081621 2.862440 3.524232 4.819369 5.837323 34 H 4.268236 2.617543 1.931585 2.542244 3.114019 35 H 4.899237 2.769265 2.166085 1.093398 2.161026 36 H 8.139326 5.721712 5.872906 4.949941 5.678925 37 H 8.602111 6.501573 6.806663 6.302926 7.046973 38 H 10.085917 8.298521 8.558916 8.276394 8.866771 39 H 8.617471 7.270659 6.970675 7.085670 7.207272 40 H 6.830990 5.126517 4.649504 4.615088 4.773643 41 H 3.850622 3.808928 2.735910 3.877727 3.826512 42 H 5.347982 6.092032 5.429414 6.175789 6.119885 43 H 4.909748 5.041608 4.687472 5.084967 5.407201 44 H 2.750823 1.091679 2.187205 2.820511 4.242220 45 H 3.314890 1.091709 2.179466 2.760032 4.183186 46 H 5.977169 4.191803 2.764455 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787793 4.240589 2.809014 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230058 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764882 10.338654 6.787230 27 C 4.890996 7.260244 6.598829 10.626971 7.436420 28 C 6.141498 8.544423 7.948746 11.976811 8.818228 29 C 6.575617 8.973486 8.566964 12.993203 9.585395 30 C 5.852704 8.172980 7.947436 12.766198 9.097030 31 C 4.503402 6.807086 6.584409 11.502314 7.754231 32 H 6.765165 7.987406 7.079933 8.921733 7.171903 33 H 5.695445 7.607660 7.195568 11.282184 8.062645 34 H 2.528596 4.285035 3.268255 7.144377 3.860618 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817170 2.738427 2.724066 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772192 4.022553 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354901 9.899639 7.007740 42 H 7.641417 10.040512 9.645605 14.019820 10.659515 43 H 6.483963 8.708274 8.626724 13.635182 9.850062 44 H 3.354167 5.081535 4.947946 9.821588 6.066606 45 H 2.562936 3.917215 3.497396 8.054355 4.422372 46 H 2.755911 4.794808 4.180315 8.563300 5.076330 47 H 2.696837 4.495068 4.398518 9.429372 5.584021 48 H 3.437351 5.711756 5.402545 10.237538 6.526019 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095304 9.064667 7.974347 6.757400 27 C 8.753696 9.675565 9.449549 8.246409 7.150939 28 C 10.135480 11.061969 10.819603 9.598911 8.523080 29 C 10.860859 11.886317 11.773409 10.611639 9.455963 30 C 10.304108 11.426252 11.474097 10.408335 9.168033 31 C 8.939535 10.082262 10.184396 9.166570 7.897616 32 H 7.961478 8.409825 8.122346 7.342225 6.833006 33 H 9.074355 10.042605 10.102576 9.204863 8.143738 34 H 5.179026 6.061215 5.892635 4.777451 3.602351 35 H 6.795759 8.068050 8.396394 7.547400 6.171040 36 H 2.926238 4.245352 5.259351 5.274097 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346649 9.153984 8.794091 7.535911 6.541450 42 H 11.940598 12.956675 12.818200 11.637408 10.501597 43 H 11.006192 12.180329 12.314505 11.298483 10.026345 44 H 7.009811 8.170423 8.493591 7.737332 6.503331 45 H 5.354458 6.448471 6.740277 6.029065 4.845181 46 H 6.433707 7.419199 7.289183 6.132008 4.900372 47 H 6.785130 7.937614 8.078445 7.110142 5.798184 48 H 7.830425 8.931631 8.923141 7.811604 6.529214 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489723 6.288519 7.070880 7.125300 33 H 3.023680 3.474727 3.842834 3.850827 3.438841 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020366 4.968543 5.018160 4.061891 36 H 7.288559 8.333956 9.611409 10.006649 9.159540 37 H 8.325748 9.173680 10.536569 11.145124 10.464838 38 H 10.067714 10.692661 12.078858 12.871391 12.364747 39 H 8.216007 8.306837 9.612539 10.720267 10.656631 40 H 5.950252 6.228675 7.581886 8.567266 8.372366 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944687 4.015153 45 H 3.456324 4.470865 5.686731 6.108038 5.410790 46 H 3.350514 3.703028 4.814138 5.530172 5.300880 47 H 4.011206 4.738126 5.668110 6.001971 5.446017 48 H 2.670067 3.182450 3.949113 4.294570 3.925160 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862875 4.853641 0.000000 35 H 2.791645 7.124066 4.752220 3.541858 0.000000 36 H 7.798270 8.806785 8.537937 5.323981 5.198300 37 H 9.082761 8.425512 9.243013 5.706016 6.799973 38 H 11.007775 9.174154 10.884091 7.083650 8.937511 39 H 9.486296 7.381352 9.486297 5.055298 8.092460 40 H 7.157362 6.448702 7.553579 2.814686 5.629187 41 H 3.371398 5.128034 4.042774 3.179069 4.515191 42 H 3.388392 7.834748 4.611963 6.934997 6.025913 43 H 2.133653 7.924418 3.976081 6.558098 4.528854 44 H 2.785121 5.162859 2.717446 3.615223 2.595570 45 H 4.093635 4.587898 3.808333 2.507212 3.089915 46 H 4.294071 7.284417 6.152563 2.665240 3.062199 47 H 4.448208 8.523811 6.767991 3.942093 2.518459 48 H 3.120811 7.771652 5.644174 3.757197 2.484917 36 37 38 39 40 36 H 0.000000 37 H 2.310828 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288182 4.957762 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879642 10.194107 7.491484 5.571807 42 H 11.069000 12.228266 13.945847 11.707579 9.593794 43 H 9.642452 11.080592 13.085189 11.601531 9.275515 44 H 5.970055 7.005060 8.972221 8.267488 6.075613 45 H 4.825237 5.458162 7.269073 6.604341 4.537442 46 H 5.807174 6.869169 8.447674 6.360230 4.012923 47 H 5.387690 6.975028 8.873103 7.526468 5.129225 48 H 6.709982 8.108902 9.924239 8.078600 5.685036 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941255 4.488307 0.000000 45 H 4.550866 7.162900 6.057593 1.779488 0.000000 46 H 3.532101 6.495040 6.137285 4.755941 4.368283 47 H 4.903760 6.924680 6.030560 4.929585 4.843701 48 H 3.521061 5.198987 4.637164 4.447565 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723252 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242940630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000013 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2269 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000004434 -0.000002124 2 9 -0.000001197 -0.000001916 -0.000000576 3 9 0.000001955 0.000004366 0.000001521 4 8 0.000000703 0.000001213 0.000000468 5 7 -0.000002889 0.000001066 0.000001356 6 7 -0.000003030 0.000002010 0.000001925 7 7 -0.000004168 0.000003208 0.000002843 8 7 0.000000864 -0.000001352 -0.000000903 9 7 0.000001215 0.000001631 0.000000367 10 6 -0.000003787 0.000003307 0.000002743 11 6 -0.000003520 0.000001864 0.000002036 12 6 -0.000001986 -0.000000404 0.000000369 13 6 0.000000016 0.000000055 0.000000046 14 6 0.000000957 -0.000001679 -0.000001096 15 6 0.000002845 -0.000001169 -0.000001455 16 6 0.000000463 -0.000002209 -0.000001234 17 6 -0.000000001 -0.000003864 -0.000001901 18 6 0.000000420 -0.000002259 -0.000001290 19 6 0.000001051 0.000001042 0.000000107 20 6 0.000000601 -0.000001422 -0.000000869 21 6 -0.000000114 -0.000002228 -0.000001000 22 6 0.000000108 -0.000001477 -0.000000785 23 6 0.000000985 0.000000116 -0.000000180 24 6 0.000001622 0.000000975 0.000000066 25 6 0.000001597 0.000000123 -0.000000382 26 6 0.000000203 0.000000653 0.000000207 27 6 0.000001047 0.000002231 0.000000799 28 6 0.000001189 0.000002803 0.000001042 29 6 0.000000536 0.000001870 0.000000691 30 6 -0.000000239 0.000000206 0.000000237 31 6 -0.000000397 -0.000000341 -0.000000045 32 1 -0.000004113 0.000004266 0.000003321 33 1 -0.000003541 0.000001342 0.000001700 34 1 0.000000694 0.000000945 0.000000193 35 1 0.000000363 -0.000002431 -0.000001314 36 1 -0.000000227 -0.000004903 -0.000002325 37 1 -0.000000896 -0.000003440 -0.000001415 38 1 -0.000000565 -0.000002046 -0.000000846 39 1 0.000002362 0.000002210 0.000000348 40 1 0.000002073 0.000000791 -0.000000260 41 1 0.000001511 0.000003061 0.000001034 42 1 0.000000706 0.000002324 0.000000924 43 1 -0.000000767 -0.000000598 -0.000000057 44 1 -0.000002693 -0.000001291 0.000000179 45 1 -0.000002186 -0.000000883 0.000000275 46 1 0.000003490 -0.000000189 -0.000001205 47 1 0.000003563 -0.000002323 -0.000002171 48 1 0.000003126 -0.000000821 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 9.09D-13 DEPred=-1.98D-11 R=-4.58D-02 Trust test=-4.58D-02 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.49410790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 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R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.499637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929921 6.648875 2 9 0 -2.037570 10.789939 2.893225 3 9 0 2.327134 9.578272 -0.075647 4 8 0 1.106919 8.410597 4.411570 5 7 0 1.141263 11.148669 5.065996 6 7 0 2.166205 10.869307 5.895505 7 7 0 2.746635 12.497968 4.439404 8 7 0 -0.478321 7.356341 6.487917 9 7 0 3.707275 4.247051 12.059644 10 6 0 3.101874 11.703091 5.483602 11 6 0 1.508019 12.114908 4.202006 12 6 0 -0.087011 10.386185 5.128830 13 6 0 -0.047949 9.169277 4.169091 14 6 0 -1.327992 8.296896 4.356261 15 6 0 -1.292880 7.067521 3.438567 16 6 0 -1.457412 7.850999 5.789335 17 6 0 -2.195855 7.247646 8.025643 18 6 0 -0.874419 7.014067 7.765970 19 6 0 2.936634 4.718703 11.336195 20 6 0 0.109127 6.433437 8.698339 21 6 0 -0.140616 6.390724 10.075610 22 6 0 0.781065 5.827102 10.943559 23 6 0 1.976457 5.303325 10.438316 24 6 0 2.241970 5.350232 9.066009 25 6 0 1.311259 5.912905 8.205222 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161510 9.374755 1.949900 28 6 0 1.245194 9.874592 0.659130 29 6 0 0.256636 10.669357 0.100957 30 6 0 -0.860706 10.970364 0.873274 31 6 0 -0.943756 10.468659 2.161023 32 1 0 4.072726 11.744245 5.955816 33 1 0 0.845895 12.498911 3.437783 34 1 0 1.017190 8.018945 5.297468 35 1 0 -2.197838 8.911696 4.109466 36 1 0 -2.752766 7.038205 8.926561 37 1 0 -1.053540 6.817882 10.477051 38 1 0 0.587991 5.796993 12.009900 39 1 0 3.171687 4.944679 8.683182 40 1 0 1.506376 5.947849 7.139672 41 1 0 1.959980 8.766586 2.354908 42 1 0 0.366800 11.039883 -0.911003 43 1 0 -1.666940 11.587387 0.494311 44 1 0 -0.928736 11.038042 4.887281 45 1 0 -0.183391 10.043591 6.160900 46 1 0 -0.398668 6.477198 3.647654 47 1 0 -2.175088 6.444810 3.602902 48 1 0 -1.273739 7.373823 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451608 3.867117 5.505354 2.815403 0.000000 6 N 5.960521 5.166402 6.111245 3.060948 1.347826 7 N 7.639473 5.310051 5.393171 4.404094 2.188708 8 N 2.556190 5.209862 7.475822 2.817029 4.361957 9 N 9.345987 12.642620 13.326364 9.087904 10.155189 10 C 7.238161 5.827330 6.001693 3.996200 2.079849 11 C 6.595553 4.004953 5.040216 3.731852 1.347073 12 C 4.076952 2.994265 5.793738 2.417205 1.447061 13 C 4.023604 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438192 3.838432 15 C 3.720599 3.835148 5.635430 2.917126 5.022883 16 C 1.736436 4.166701 7.190568 2.964318 4.260394 17 C 1.717912 6.238156 9.566616 5.032126 5.925694 18 C 2.540383 6.273258 8.849635 4.138598 5.333646 19 C 8.191569 11.527633 12.418415 8.057814 9.158778 20 C 3.985553 7.568802 9.580834 4.825054 6.040914 21 C 4.699343 8.633549 10.922374 6.141464 7.026912 22 C 6.073926 9.868248 11.742423 7.031892 7.936912 23 C 6.757824 10.155970 11.355244 6.836147 7.982946 24 C 6.292911 9.274057 10.072411 5.684890 7.129764 25 C 4.976891 7.950938 9.112613 4.546649 6.107116 26 C 5.236909 2.371300 3.619019 2.351410 2.971911 27 C 6.417845 3.623081 2.345834 2.644315 3.585699 28 C 7.574769 4.074994 1.341005 4.030286 4.588523 29 C 7.794422 3.615893 2.347043 4.940280 5.065957 30 C 6.857566 2.344731 3.605647 4.789937 4.649580 31 C 5.537859 1.354906 4.061304 3.675030 3.639861 32 H 8.034091 6.901150 6.642068 4.721643 3.120891 33 H 6.760400 3.395806 4.802956 4.210785 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140724 35 H 2.828369 2.243373 6.199585 3.356156 4.131415 36 H 2.455134 7.140599 10.644110 6.096374 6.852981 37 H 4.420620 8.617422 11.419638 6.632826 7.269966 38 H 6.775505 10.720859 12.782141 8.052007 8.784324 39 H 7.120268 9.737916 9.944875 5.875587 7.462986 40 H 4.914757 7.351033 8.118771 3.696922 5.610880 41 H 6.586724 4.512665 2.588674 2.254839 3.700624 42 H 8.827155 4.507285 2.583996 5.982534 6.027947 43 H 7.275877 2.555011 4.507107 5.755971 5.383194 44 H 4.111741 2.295066 6.112468 3.357627 2.080643 45 H 3.526780 3.830498 6.738974 2.718773 2.043214 46 H 4.207051 4.674922 5.559643 2.566787 5.119153 47 H 3.479378 4.404849 6.604567 3.910221 5.938444 48 H 4.615489 3.536424 4.889417 3.290634 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436823 6.405706 0.000000 9 N 9.177460 11.272467 7.630926 0.000000 10 C 1.319218 1.359549 5.720199 9.960088 0.000000 11 C 2.202878 1.318052 5.640469 11.335006 2.086254 12 C 2.428617 3.600622 3.343680 10.006086 3.468298 13 C 3.282238 4.354647 2.974712 10.029499 4.250828 14 C 4.603910 5.853077 2.480028 10.054713 5.700595 15 C 5.696963 6.841718 3.169457 10.357584 6.707051 16 C 4.717208 6.410198 1.300509 8.887024 5.976552 17 C 6.056524 8.053272 2.307886 7.753946 7.374204 18 C 5.254228 7.365544 1.381110 6.861773 6.557977 19 C 8.247702 10.398018 6.490366 1.157463 9.113825 20 C 5.635991 7.865972 2.466337 5.387514 6.860053 21 C 6.546175 8.797810 3.730684 4.830941 7.734437 22 C 7.268101 9.521972 4.876204 3.507835 8.350121 23 C 7.187022 9.399096 5.083942 2.596179 8.171459 24 C 6.365377 8.529378 4.251002 3.510836 7.343833 25 C 5.534586 7.720411 2.869711 4.834514 6.643777 26 C 3.992310 4.266896 4.441663 11.393033 4.587090 27 C 4.337153 4.297058 5.230357 11.618140 4.655449 28 C 5.409006 4.840135 6.579274 12.950010 5.483266 29 C 6.104361 5.325978 7.232530 14.005824 6.175504 30 C 5.864743 5.297525 6.688168 13.827663 6.123239 31 C 4.876344 4.788329 5.350249 12.582654 5.378706 32 H 2.098565 2.150842 6.344198 9.674615 1.080385 33 H 3.230979 2.148501 6.123961 12.272619 3.147721 34 H 3.130886 4.877387 2.023059 8.196997 4.237155 35 H 5.105590 6.117026 3.321581 10.946899 6.145492 36 H 6.932599 8.954720 3.349821 7.703173 8.239656 37 H 6.911683 9.119094 4.066203 5.637298 8.128177 38 H 8.099688 10.338047 5.836170 3.483493 9.153915 39 H 6.624451 8.674243 4.894676 3.489131 7.477855 40 H 5.118991 7.192617 2.519455 5.651795 6.197659 41 H 4.123080 4.345936 5.001586 10.847172 4.440237 42 H 7.042408 6.034607 8.308233 15.017957 6.986519 43 H 6.661947 5.989371 7.432219 14.714606 6.902753 44 H 3.259394 3.979991 4.039781 10.911138 4.128403 45 H 2.504565 4.191965 2.723093 9.139602 3.742411 46 H 5.560758 6.838821 2.974278 9.622572 6.552439 47 H 6.609011 7.846261 3.468893 10.533224 7.683285 48 H 6.028152 6.827840 4.174216 11.317459 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758569 2.549908 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956592 2.519848 1.506411 2.483348 17 C 7.213121 4.763315 4.814473 3.913881 4.678575 18 C 6.663065 4.352666 4.273818 3.671170 4.347916 19 C 10.375039 8.932758 8.948895 8.928044 9.261655 20 C 7.379229 5.329549 5.293731 4.938769 5.480227 21 C 8.365614 6.359026 6.528086 6.144453 6.770236 22 C 9.247351 7.439749 7.599396 7.344419 7.884465 23 C 9.247089 7.634396 7.638520 7.541369 7.924483 24 C 8.364093 6.803408 6.618810 6.603725 6.863843 25 C 7.384395 5.606209 5.361135 5.240568 5.552988 26 C 3.205702 2.504700 1.524033 2.531523 3.010245 27 C 3.563774 3.561936 2.535709 3.626290 3.682864 28 C 4.200008 4.691984 3.806509 4.772755 4.695396 29 C 4.524841 5.047553 4.346576 5.123206 5.149162 30 C 4.242794 4.364588 3.842772 4.415540 4.690383 31 C 3.589840 3.090096 2.554055 3.111795 3.649897 32 H 3.129051 4.453273 5.177143 6.603828 7.549703 33 H 1.081621 2.862440 3.524235 4.819370 5.837325 34 H 4.268239 2.617542 1.931585 2.542245 3.114023 35 H 4.899235 2.769262 2.166085 1.093398 2.161026 36 H 8.139326 5.721712 5.872906 4.949942 5.678926 37 H 8.602108 6.501572 6.806661 6.302926 7.046975 38 H 10.085916 8.298520 8.558914 8.276393 8.866772 39 H 8.617477 7.270662 6.970675 7.085669 7.207274 40 H 6.830995 5.126519 4.649503 4.615088 4.773644 41 H 3.850623 3.808926 2.735909 3.877730 3.826518 42 H 5.347983 6.092032 5.429414 6.175790 6.119883 43 H 4.909750 5.041610 4.687472 5.084966 5.407195 44 H 2.750822 1.091679 2.187204 2.820509 4.242217 45 H 3.314889 1.091709 2.179466 2.760032 4.183187 46 H 5.977168 4.191801 2.764452 2.162653 1.091702 47 H 6.787799 4.714124 3.502572 2.171484 1.092275 48 H 5.787799 4.240591 2.809018 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338652 6.787229 27 C 4.890996 7.260244 6.598828 10.626966 7.436417 28 C 6.141499 8.544423 7.948744 11.976805 8.818225 29 C 6.575618 8.973487 8.566963 12.993200 9.585393 30 C 5.852705 8.172982 7.947436 12.766196 9.097029 31 C 4.503402 6.807087 6.584409 11.502312 7.754230 32 H 6.765168 7.987408 7.079935 8.921738 7.171905 33 H 5.695446 7.607659 7.195568 11.282186 8.062646 34 H 2.528596 4.285032 3.268252 7.144374 3.860614 35 H 2.120205 4.255057 4.326946 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738427 2.724066 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772192 4.022553 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354898 9.899632 7.007736 42 H 7.641418 10.040513 9.645605 14.019815 10.659513 43 H 6.483963 8.708275 8.626724 13.635181 9.850061 44 H 3.354167 5.081535 4.947946 9.821589 6.066606 45 H 2.562937 3.917216 3.497397 8.054357 4.422372 46 H 2.755915 4.794815 4.180322 8.563305 5.076337 47 H 2.696834 4.495065 4.398514 9.429367 5.584017 48 H 3.437351 5.711756 5.402547 10.237543 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095301 9.064664 7.974345 6.757398 27 C 8.753693 9.675561 9.449544 8.246405 7.150936 28 C 10.135477 11.061965 10.819598 9.598907 8.523077 29 C 10.860857 11.886315 11.773405 10.611635 9.455960 30 C 10.304107 11.426250 11.474095 10.408333 9.168031 31 C 8.939534 10.082261 10.184395 9.166569 7.897615 32 H 7.961478 8.409827 8.122351 7.342232 6.833012 33 H 9.074354 10.042605 10.102578 9.204867 8.143741 34 H 5.179021 6.061211 5.892632 4.777449 3.602349 35 H 6.795759 8.068049 8.396394 7.547400 6.171039 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346644 9.153979 8.794085 7.535906 6.541446 42 H 11.940595 12.956672 12.818196 11.637404 10.501594 43 H 11.006192 12.180328 12.314504 11.298482 10.026343 44 H 7.009811 8.170423 8.493592 7.737333 6.503332 45 H 5.354458 6.448471 6.740278 6.029068 4.845183 46 H 6.433714 7.419206 7.289190 6.132014 4.900378 47 H 6.785126 7.937609 8.078440 7.110136 5.798179 48 H 7.830428 8.931634 8.923145 7.811609 6.529218 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559453 5.489720 6.288515 7.070877 7.125298 33 H 3.023684 3.474732 3.842838 3.850832 3.438845 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018163 4.061892 36 H 7.288559 8.333956 9.611409 10.006651 9.159541 37 H 8.325746 9.173677 10.536566 11.145122 10.464838 38 H 10.067711 10.692656 12.078853 12.871389 12.364745 39 H 8.216004 8.306833 9.612535 10.720263 10.656629 40 H 5.950250 6.228672 7.581883 8.567263 8.372364 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350506 3.703021 4.814130 5.530161 5.300869 47 H 4.011208 4.738130 5.668115 6.001975 5.446018 48 H 2.670070 3.182460 3.949121 4.294571 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862878 4.853645 0.000000 35 H 2.791645 7.124065 4.752219 3.541858 0.000000 36 H 7.798272 8.806786 8.537937 5.323978 5.198300 37 H 9.082761 8.425510 9.243010 5.706011 6.799972 38 H 11.007774 9.174154 10.884090 7.083645 8.937510 39 H 9.486294 7.381361 9.486303 5.055297 8.092459 40 H 7.157361 6.448710 7.553584 2.814686 5.629186 41 H 3.371398 5.128029 4.042778 3.179068 4.515194 42 H 3.388392 7.834744 4.611967 6.934997 6.025915 43 H 2.133653 7.924418 3.976084 6.558098 4.528854 44 H 2.785123 5.162859 2.717444 3.615222 2.595566 45 H 4.093636 4.587899 3.808333 2.507210 3.089913 46 H 4.294060 7.284419 6.152562 2.665244 3.062199 47 H 4.448208 8.523813 6.767994 3.942092 2.518462 48 H 3.120806 7.771661 5.644179 3.757207 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288181 4.957762 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879637 10.194101 7.491479 5.571804 42 H 11.069002 12.228264 13.945844 11.707574 9.593791 43 H 9.642454 11.080593 13.085189 11.601529 9.275513 44 H 5.970055 7.005059 8.972221 8.267490 6.075615 45 H 4.825237 5.458160 7.269073 6.604344 4.537445 46 H 5.807182 6.869176 8.447682 6.360235 4.012928 47 H 5.387687 6.975025 8.873098 7.526462 5.129219 48 H 6.709982 8.108904 9.924242 8.078605 5.685041 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550864 7.162900 6.057595 1.779488 0.000000 46 H 3.532098 6.495029 6.137273 4.755938 4.368285 47 H 4.903766 6.924683 6.030560 4.929584 4.843700 48 H 3.521076 5.198987 4.637156 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242509712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000005 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1362 733. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 -0.000004333 -0.000002104 2 9 -0.000001174 -0.000001903 -0.000000554 3 9 0.000001995 0.000004339 0.000001508 4 8 0.000000766 0.000001327 0.000000340 5 7 -0.000002942 0.000001217 0.000001275 6 7 -0.000003073 0.000002008 0.000002018 7 7 -0.000004187 0.000003265 0.000002818 8 7 0.000000878 -0.000001335 -0.000000765 9 7 0.000001277 0.000001637 0.000000491 10 6 -0.000003741 0.000003265 0.000002696 11 6 -0.000003487 0.000001767 0.000001929 12 6 -0.000002086 -0.000000397 0.000000443 13 6 0.000000050 -0.000000016 -0.000000010 14 6 0.000000825 -0.000001593 -0.000001103 15 6 0.000002872 -0.000001173 -0.000001523 16 6 0.000000573 -0.000002198 -0.000001314 17 6 0.000000068 -0.000003968 -0.000001991 18 6 0.000000405 -0.000002267 -0.000001210 19 6 0.000001090 0.000000974 0.000000022 20 6 0.000000594 -0.000001429 -0.000000913 21 6 -0.000000170 -0.000002227 -0.000001029 22 6 0.000000067 -0.000001473 -0.000000679 23 6 0.000000919 0.000000170 -0.000000166 24 6 0.000001728 0.000000946 -0.000000005 25 6 0.000001503 0.000000192 -0.000000383 26 6 0.000000188 0.000000649 0.000000279 27 6 0.000000995 0.000002257 0.000000798 28 6 0.000001156 0.000002823 0.000001016 29 6 0.000000518 0.000001828 0.000000754 30 6 -0.000000256 0.000000242 0.000000177 31 6 -0.000000366 -0.000000315 -0.000000024 32 1 -0.000004111 0.000004252 0.000003339 33 1 -0.000003529 0.000001300 0.000001776 34 1 0.000000689 0.000000849 0.000000266 35 1 0.000000353 -0.000002501 -0.000001317 36 1 -0.000000241 -0.000004906 -0.000002346 37 1 -0.000000879 -0.000003468 -0.000001428 38 1 -0.000000567 -0.000002055 -0.000000854 39 1 0.000002380 0.000002223 0.000000349 40 1 0.000002086 0.000000790 -0.000000247 41 1 0.000001515 0.000003023 0.000001018 42 1 0.000000707 0.000002334 0.000000918 43 1 -0.000000743 -0.000000585 -0.000000058 44 1 -0.000002621 -0.000001297 0.000000201 45 1 -0.000002214 -0.000000884 0.000000250 46 1 0.000003516 -0.000000243 -0.000001137 47 1 0.000003547 -0.000002320 -0.000002206 48 1 0.000003127 -0.000000792 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 5.46D-12 DEPred=-2.50D-12 R=-2.18D+00 Trust test=-2.18D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.93061480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11192 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 -0.00000 0.00000 -0.00000 -0.00000 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16886 0.00000 0.00000 -0.00000 -0.00000 1.16886 D6 -0.95556 -0.00000 0.00000 -0.00000 -0.00000 -0.95556 D7 -3.05165 -0.00000 0.00000 -0.00000 -0.00000 -3.05165 D8 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 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-3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.011471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964127 7.929904 6.648869 2 9 0 -2.037566 10.789948 2.893233 3 9 0 2.327124 9.578266 -0.075652 4 8 0 1.106917 8.410593 4.411567 5 7 0 1.141270 11.148663 5.065996 6 7 0 2.166209 10.869302 5.895509 7 7 0 2.746647 12.497953 4.439401 8 7 0 -0.478321 7.356344 6.487917 9 7 0 3.707280 4.247076 12.059653 10 6 0 3.101882 11.703080 5.483603 11 6 0 1.508032 12.114895 4.202001 12 6 0 -0.087006 10.386183 5.128832 13 6 0 -0.047950 9.169276 4.169091 14 6 0 -1.327995 8.296898 4.356261 15 6 0 -1.292889 7.067526 3.438563 16 6 0 -1.457414 7.850998 5.789334 17 6 0 -2.195860 7.247629 8.025636 18 6 0 -0.874422 7.014061 7.765968 19 6 0 2.936639 4.718721 11.336200 20 6 0 0.109126 6.433436 8.698339 21 6 0 -0.140624 6.390713 10.075608 22 6 0 0.781059 5.827096 10.943559 23 6 0 1.976460 5.303336 10.438319 24 6 0 2.241980 5.350253 9.066014 25 6 0 1.311266 5.912920 8.205225 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161505 9.374752 1.949897 28 6 0 1.245188 9.874590 0.659128 29 6 0 0.256633 10.669361 0.100959 30 6 0 -0.860706 10.970373 0.873279 31 6 0 -0.943755 10.468665 2.161027 32 1 0 4.072732 11.744234 5.955820 33 1 0 0.845911 12.498896 3.437774 34 1 0 1.017190 8.018942 5.297465 35 1 0 -2.197839 8.911702 4.109469 36 1 0 -2.752773 7.038179 8.926551 37 1 0 -1.053555 6.817858 10.477047 38 1 0 0.587980 5.796980 12.009898 39 1 0 3.171703 4.944713 8.683189 40 1 0 1.506389 5.947872 7.139676 41 1 0 1.959972 8.766577 2.354902 42 1 0 0.366796 11.039889 -0.911001 43 1 0 -1.666937 11.587400 0.494319 44 1 0 -0.928730 11.038042 4.887287 45 1 0 -0.183385 10.043587 6.160902 46 1 0 -0.398678 6.477200 3.647645 47 1 0 -2.175098 6.444817 3.602899 48 1 0 -1.273752 7.373832 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810735 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670116 4.225452 4.794529 0.000000 5 N 5.451622 3.867114 5.505355 2.815402 0.000000 6 N 5.960533 5.166399 6.111254 3.060953 1.347826 7 N 7.639487 5.310048 5.393169 4.404090 2.188708 8 N 2.556190 5.209860 7.475822 2.817029 4.361951 9 N 9.345987 12.642614 13.326367 9.087903 10.155174 10 C 7.238174 5.827328 6.001700 3.996200 2.079849 11 C 6.595568 4.004949 5.040210 3.731845 1.347073 12 C 4.076965 2.994263 5.793739 2.417205 1.447062 13 C 4.023609 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976448 5.885887 2.438193 3.838432 15 C 3.720590 3.835148 5.635426 2.917128 5.022882 16 C 1.736436 4.166702 7.190567 2.964318 4.260396 17 C 1.717912 6.238160 9.566615 5.032128 5.925705 18 C 2.540383 6.273258 8.849635 4.138600 5.333647 19 C 8.191569 11.527628 12.418416 8.057812 9.158764 20 C 3.985553 7.568801 9.580835 4.825054 6.040911 21 C 4.699342 8.633549 10.922379 6.141468 7.026917 22 C 6.073926 9.868246 11.742427 7.031895 7.936912 23 C 6.757825 10.155966 11.355245 6.836146 7.982935 24 C 6.292912 9.274051 10.072408 5.684886 7.129745 25 C 4.976892 7.950933 9.112610 4.546644 6.107099 26 C 5.236913 2.371300 3.619019 2.351410 2.971910 27 C 6.417847 3.623081 2.345834 2.644315 3.585699 28 C 7.574769 4.074994 1.341005 4.030286 4.588523 29 C 7.794424 3.615893 2.347044 4.940280 5.065955 30 C 6.857570 2.344731 3.605647 4.789937 4.649577 31 C 5.537864 1.354906 4.061305 3.675030 3.639858 32 H 8.034103 6.901148 6.642079 4.721646 3.120891 33 H 6.760414 3.395801 4.802940 4.210774 2.135760 34 H 4.205366 4.773923 5.746113 0.972757 3.140721 35 H 2.828369 2.243374 6.199584 3.356156 4.131414 36 H 2.455134 7.140604 10.644110 6.096377 6.852995 37 H 4.420620 8.617424 11.419645 6.632834 7.269979 38 H 6.775505 10.720859 12.782147 8.052013 8.784329 39 H 7.120269 9.737908 9.944870 5.875578 7.462958 40 H 4.914759 7.351027 8.118764 3.696911 5.610854 41 H 6.586724 4.512665 2.588674 2.254839 3.700626 42 H 8.827156 4.507285 2.583996 5.982534 6.027945 43 H 7.275882 2.555011 4.507107 5.755971 5.383191 44 H 4.111755 2.295063 6.112471 3.357627 2.080643 45 H 3.526796 3.830496 6.738975 2.718772 2.043214 46 H 4.207044 4.674921 5.559636 2.566788 5.119153 47 H 3.479365 4.404851 6.604563 3.910223 5.938444 48 H 4.615481 3.536422 4.889414 3.290637 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436818 6.405700 0.000000 9 N 9.177442 11.272446 7.630927 0.000000 10 C 1.319218 1.359549 5.720193 9.960067 0.000000 11 C 2.202878 1.318052 5.640463 11.334989 2.086254 12 C 2.428616 3.600623 3.343675 10.006074 3.468297 13 C 3.282241 4.354645 2.974710 10.029495 4.250829 14 C 4.603912 5.853076 2.480029 10.054715 5.700595 15 C 5.696968 6.841716 3.169463 10.357597 6.707053 16 C 4.717210 6.410199 1.300509 8.887025 5.976553 17 C 6.056534 8.053283 2.307886 7.753946 7.374215 18 C 5.254230 7.365546 1.381110 6.861773 6.557978 19 C 8.247686 10.397999 6.490366 1.157463 9.113806 20 C 5.635987 7.865967 2.466337 5.387514 6.860048 21 C 6.546179 8.797815 3.730684 4.830940 7.734442 22 C 7.268100 9.521971 4.876205 3.507834 8.350120 23 C 7.187009 9.399081 5.083942 2.596179 8.171444 24 C 6.365355 8.529353 4.251002 3.510837 7.343807 25 C 5.534567 7.720389 2.869711 4.834515 6.643755 26 C 3.992314 4.266894 4.441661 11.393030 4.587091 27 C 4.337161 4.297057 5.230356 11.618141 4.655454 28 C 5.409013 4.840132 6.579273 12.950011 5.483270 29 C 6.104365 5.325974 7.232529 14.005823 6.175506 30 C 5.864744 5.297521 6.688167 13.827660 6.123239 31 C 4.876344 4.788326 5.350247 12.582650 5.378705 32 H 2.098565 2.150842 6.344193 9.674591 1.080385 33 H 3.230979 2.148501 6.123953 12.272602 3.147721 34 H 3.130887 4.877381 2.023058 8.196996 4.237153 35 H 5.105590 6.117025 3.321580 10.946898 6.145492 36 H 6.932612 8.954735 3.349821 7.703173 8.239671 37 H 6.911697 9.119111 4.066204 5.637297 8.128193 38 H 8.099692 10.338052 5.836171 3.483491 9.153920 39 H 6.624419 8.674206 4.894677 3.489133 7.477817 40 H 5.118963 7.192586 2.519456 5.651796 6.197627 41 H 4.123091 4.345936 5.001585 10.847173 4.440245 42 H 7.042412 6.034604 8.308232 15.017956 6.986521 43 H 6.661946 5.989366 7.432218 14.714602 6.902751 44 H 3.259392 3.979993 4.039775 10.911125 4.128402 45 H 2.504562 4.191965 2.723086 9.139589 3.742409 46 H 5.560764 6.838817 2.974287 9.622589 6.552441 47 H 6.609014 7.846259 3.468900 10.533239 7.683287 48 H 6.028157 6.827837 4.174222 11.317473 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822708 3.914671 2.549686 1.534522 0.000000 16 C 5.430867 2.956593 2.519848 1.506411 2.483348 17 C 7.213133 4.763325 4.814477 3.913881 4.678571 18 C 6.663066 4.352667 4.273819 3.671171 4.347919 19 C 10.375023 8.932747 8.948892 8.928046 9.261666 20 C 7.379225 5.329546 5.293731 4.938770 5.480233 21 C 8.365619 6.359029 6.528089 6.144454 6.770240 22 C 9.247351 7.439748 7.599397 7.344421 7.884471 23 C 9.247077 7.634388 7.638518 7.541370 7.924493 24 C 8.364071 6.803394 6.618805 6.603727 6.863857 25 C 7.384376 5.606197 5.361129 5.240570 5.553000 26 C 3.205696 2.504700 1.524033 2.531523 3.010244 27 C 3.563767 3.561937 2.535709 3.626288 3.682861 28 C 4.200000 4.691985 3.806509 4.772754 4.695392 29 C 4.524833 5.047552 4.346576 5.123205 5.149159 30 C 4.242787 4.364587 3.842772 4.415540 4.690381 31 C 3.589833 3.090094 2.554055 3.111795 3.649896 32 H 3.129051 4.453272 5.177145 6.603830 7.549706 33 H 1.081621 2.862440 3.524227 4.819364 5.837315 34 H 4.268232 2.617540 1.931585 2.542246 3.114028 35 H 4.899233 2.769261 2.166084 1.093398 2.161027 36 H 8.139341 5.721723 5.872910 4.949941 5.678920 37 H 8.602123 6.501581 6.806667 6.302927 7.046975 38 H 10.085921 8.298522 8.558917 8.276395 8.866777 39 H 8.617445 7.270642 6.970666 7.085671 7.207289 40 H 6.830967 5.126500 4.649494 4.615090 4.773659 41 H 3.850618 3.808928 2.735909 3.877728 3.826513 42 H 5.347975 6.092031 5.429414 6.175789 6.119880 43 H 4.909743 5.041608 4.687472 5.084967 5.407194 44 H 2.750825 1.091679 2.187205 2.820509 4.242217 45 H 3.314891 1.091709 2.179466 2.760033 4.183188 46 H 5.977161 4.191802 2.764451 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171484 1.092275 48 H 5.787792 4.240590 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265627 1.438717 2.791342 24 C 5.538580 4.937291 3.764351 2.456650 2.420234 25 C 4.154306 3.756812 2.486501 3.724373 1.399728 26 C 3.861527 6.237671 5.764882 10.338649 6.787228 27 C 4.890995 7.260245 6.598828 10.626966 7.436417 28 C 6.141498 8.544424 7.948745 11.976805 8.818225 29 C 6.575617 8.973488 8.566963 12.993198 9.585393 30 C 5.852705 8.172984 7.947436 12.766193 9.097029 31 C 4.503403 6.807090 6.584410 11.502309 7.754230 32 H 6.765169 7.987418 7.079936 8.921717 7.171900 33 H 5.695445 7.607670 7.195569 11.282171 8.062642 34 H 2.528597 4.285035 3.268254 7.144373 3.860615 35 H 2.120205 4.255056 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738426 2.724066 4.589789 2.159493 38 H 6.862802 5.072326 4.650898 2.670713 3.405995 39 H 6.184627 5.877630 4.636229 2.672975 3.405275 40 H 3.772193 4.022554 2.682771 4.600787 2.148847 41 H 4.930734 7.192731 6.354899 9.899633 7.007737 42 H 7.641417 10.040514 9.645605 14.019814 10.659513 43 H 6.483964 8.708278 8.626725 13.635177 9.850060 44 H 3.354169 5.081544 4.947947 9.821577 6.066602 45 H 2.562939 3.917227 3.497398 8.054344 4.422368 46 H 2.755916 4.794813 4.180327 8.563321 5.076346 47 H 2.696834 4.495057 4.398515 9.429380 5.584023 48 H 3.437351 5.711752 5.402550 10.237555 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043976 9.095303 9.064663 7.974341 6.757394 27 C 8.753696 9.675564 9.449544 8.246401 7.150932 28 C 10.135481 11.061968 10.819598 9.598904 8.523073 29 C 10.860859 11.886317 11.773404 10.611632 9.455957 30 C 10.304109 11.426251 11.474093 10.408329 9.168027 31 C 8.939536 10.082262 10.184392 9.166564 7.897611 32 H 7.961483 8.409825 8.122334 7.342204 6.832989 33 H 9.074358 10.042605 10.102566 9.204846 8.143723 34 H 5.179026 6.061214 5.892631 4.777444 3.602343 35 H 6.795758 8.068048 8.396393 7.547400 6.171039 36 H 2.926237 4.245352 5.259351 5.274097 4.278193 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346648 9.153983 8.794086 7.535903 6.541442 42 H 11.940598 12.956674 12.818195 11.637401 10.501591 43 H 11.006193 12.180328 12.314501 11.298477 10.026340 44 H 7.009811 8.170420 8.493583 7.737319 6.503320 45 H 5.354460 6.448469 6.740268 6.029051 4.845167 46 H 6.433722 7.419216 7.289204 6.132031 4.900394 47 H 6.785128 7.937614 8.078452 7.110153 5.798194 48 H 7.830432 8.931641 8.923156 7.811623 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489727 6.288523 7.070881 7.125299 33 H 3.023672 3.474717 3.842822 3.850816 3.438831 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061893 36 H 7.288562 8.333957 9.611410 10.006652 9.159544 37 H 8.325751 9.173683 10.536572 11.145127 10.464842 38 H 10.067714 10.692661 12.078858 12.871392 12.364747 39 H 8.215997 8.306826 9.612529 10.720257 10.656622 40 H 5.950242 6.228664 7.581876 8.567257 8.372358 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944688 4.015154 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350503 3.703015 4.814124 5.530157 5.300866 47 H 4.011207 4.738127 5.668112 6.001973 5.446018 48 H 2.670069 3.182458 3.949118 4.294568 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992461 4.162024 0.000000 34 H 4.436630 4.862877 4.853635 0.000000 35 H 2.791646 7.124065 4.752215 3.541859 0.000000 36 H 7.798275 8.806800 8.537952 5.323982 5.198300 37 H 9.082765 8.425526 9.243025 5.706019 6.799971 38 H 11.007775 9.174159 10.884095 7.083650 8.937509 39 H 9.486287 7.381320 9.486273 5.055288 8.092459 40 H 7.157354 6.448677 7.553557 2.814673 5.629187 41 H 3.371398 5.128041 4.042765 3.179069 4.515193 42 H 3.388391 7.834749 4.611951 6.934997 6.025915 43 H 2.133653 7.924417 3.976073 6.558098 4.528855 44 H 2.785122 5.162858 2.717449 3.615220 2.595565 45 H 4.093635 4.587896 3.808335 2.507208 3.089913 46 H 4.294058 7.284423 6.152550 2.665250 3.062199 47 H 4.448208 8.523816 6.767986 3.942096 2.518463 48 H 3.120804 7.771666 5.644166 3.757212 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310827 0.000000 38 H 4.712561 2.467076 0.000000 39 H 6.288183 4.957762 4.297555 0.000000 40 H 4.745751 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879645 10.194108 7.491473 5.571795 42 H 11.069003 12.228269 13.945847 11.707569 9.593785 43 H 9.642458 11.080596 13.085189 11.601523 9.275508 44 H 5.970066 7.005066 8.972220 8.267472 6.075598 45 H 4.825251 5.458171 7.269074 6.604322 4.537424 46 H 5.807178 6.869180 8.447691 6.360255 4.012948 47 H 5.387677 6.975021 8.873101 7.526482 5.129239 48 H 6.709976 8.108905 9.924248 8.078622 5.685056 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941256 4.488308 0.000000 45 H 4.550865 7.162899 6.057594 1.779488 0.000000 46 H 3.532091 6.495024 6.137271 4.755938 4.368286 47 H 4.903761 6.924681 6.030561 4.929584 4.843701 48 H 3.521073 5.198984 4.637154 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243652411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000005 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2367 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2367 857. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 -0.000004364 -0.000002233 2 9 -0.000001272 -0.000001860 -0.000000531 3 9 0.000001926 0.000004390 0.000001570 4 8 0.000000747 0.000001218 0.000000502 5 7 -0.000002880 0.000000979 0.000001584 6 7 -0.000002854 0.000001997 0.000001695 7 7 -0.000003861 0.000003085 0.000002796 8 7 0.000000603 -0.000001324 -0.000001018 9 7 0.000001246 0.000001603 0.000000328 10 6 -0.000003929 0.000003389 0.000002952 11 6 -0.000003821 0.000001919 0.000002095 12 6 -0.000001898 -0.000000465 0.000000349 13 6 -0.000000197 0.000000045 0.000000103 14 6 0.000001028 -0.000001619 -0.000000922 15 6 0.000002857 -0.000001189 -0.000001389 16 6 0.000000642 -0.000002292 -0.000001218 17 6 -0.000000042 -0.000003866 -0.000001806 18 6 0.000000640 -0.000002298 -0.000001327 19 6 0.000001124 0.000000978 0.000000275 20 6 0.000000633 -0.000001443 -0.000000830 21 6 -0.000000115 -0.000002204 -0.000001128 22 6 0.000000033 -0.000001410 -0.000000755 23 6 0.000000975 0.000000137 -0.000000220 24 6 0.000001577 0.000000993 -0.000000078 25 6 0.000001481 0.000000160 -0.000000364 26 6 0.000000285 0.000000574 0.000000191 27 6 0.000001155 0.000002225 0.000000692 28 6 0.000001074 0.000002833 0.000001038 29 6 0.000000698 0.000001802 0.000000678 30 6 -0.000000217 0.000000217 0.000000133 31 6 -0.000000491 -0.000000320 -0.000000078 32 1 -0.000004101 0.000004264 0.000003309 33 1 -0.000003590 0.000001436 0.000001626 34 1 0.000000686 0.000000906 0.000000157 35 1 0.000000337 -0.000002484 -0.000001357 36 1 -0.000000278 -0.000004914 -0.000002245 37 1 -0.000000882 -0.000003417 -0.000001410 38 1 -0.000000543 -0.000002043 -0.000000812 39 1 0.000002369 0.000002177 0.000000365 40 1 0.000002066 0.000000771 -0.000000237 41 1 0.000001485 0.000003102 0.000001033 42 1 0.000000692 0.000002325 0.000000953 43 1 -0.000000799 -0.000000596 -0.000000050 44 1 -0.000002717 -0.000001257 0.000000122 45 1 -0.000002193 -0.000000832 0.000000231 46 1 0.000003474 -0.000000190 -0.000001182 47 1 0.000003569 -0.000002317 -0.000002210 48 1 0.000003150 -0.000000820 -0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000073 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.55D-11 DEPred=-5.01D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-9.65580222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.284705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964114 7.929940 6.648881 2 9 0 -2.037573 10.789929 2.893217 3 9 0 2.327142 9.578278 -0.075642 4 8 0 1.106922 8.410603 4.411574 5 7 0 1.141254 11.148677 5.065997 6 7 0 2.166199 10.869313 5.895502 7 7 0 2.746621 12.497984 4.439409 8 7 0 -0.478320 7.356337 6.487916 9 7 0 3.707268 4.247024 12.059635 10 6 0 3.101864 11.703104 5.483603 11 6 0 1.508005 12.114922 4.202012 12 6 0 -0.087016 10.386188 5.128828 13 6 0 -0.047949 9.169279 4.169091 14 6 0 -1.327989 8.296893 4.356261 15 6 0 -1.292869 7.067515 3.438571 16 6 0 -1.457409 7.851001 5.789336 17 6 0 -2.195848 7.247667 8.025650 18 6 0 -0.874416 7.014072 7.765972 19 6 0 2.936629 4.718683 11.336189 20 6 0 0.109129 6.433437 8.698340 21 6 0 -0.140607 6.390738 10.075612 22 6 0 0.781073 5.827109 10.943559 23 6 0 1.976455 5.303312 10.438313 24 6 0 2.241959 5.350205 9.066003 25 6 0 1.311250 5.912885 8.205218 26 6 0 0.046134 9.669475 2.732556 27 6 0 1.161515 9.374758 1.949902 28 6 0 1.245199 9.874593 0.659131 29 6 0 0.256639 10.669351 0.100954 30 6 0 -0.860707 10.970354 0.873268 31 6 0 -0.943756 10.468652 2.161018 32 1 0 4.072716 11.744258 5.955815 33 1 0 0.845879 12.498928 3.437792 34 1 0 1.017192 8.018949 5.297470 35 1 0 -2.197835 8.911690 4.109461 36 1 0 -2.752758 7.038234 8.926572 37 1 0 -1.053522 6.817912 10.477056 38 1 0 0.588006 5.797011 12.009902 39 1 0 3.171667 4.944636 8.683173 40 1 0 1.506361 5.947819 7.139667 41 1 0 1.959987 8.766595 2.354913 42 1 0 0.366803 11.039876 -0.911007 43 1 0 -1.666943 11.587372 0.494302 44 1 0 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6.238152 9.566616 5.032123 5.925680 18 C 2.540383 6.273258 8.849635 4.138597 5.333643 19 C 8.191569 11.527640 12.418415 8.057816 9.158794 20 C 3.985552 7.568805 9.580834 4.825053 6.040918 21 C 4.699343 8.633549 10.922370 6.141458 7.026905 22 C 6.073927 9.868250 11.742419 7.031888 7.936911 23 C 6.757824 10.155976 11.355244 6.836148 7.982958 24 C 6.292909 9.274065 10.072415 5.684897 7.129788 25 C 4.976890 7.950945 9.112617 4.546656 6.107137 26 C 5.236905 2.371301 3.619019 2.351410 2.971913 27 C 6.417844 3.623081 2.345834 2.644316 3.585700 28 C 7.574767 4.074994 1.341006 4.030287 4.588525 29 C 7.794420 3.615894 2.347043 4.940281 5.065960 30 C 6.857562 2.344731 3.605647 4.789938 4.649583 31 C 5.537853 1.354906 4.061304 3.675031 3.639864 32 H 8.034074 6.901151 6.642062 4.721640 3.120891 33 H 6.760384 3.395812 4.802974 4.210795 2.135761 34 H 4.205357 4.773924 5.746113 0.972757 3.140727 35 H 2.828369 2.243372 6.199585 3.356155 4.131415 36 H 2.455135 7.140593 10.644109 6.096370 6.852964 37 H 4.420621 8.617418 11.419630 6.632816 7.269947 38 H 6.775506 10.720860 12.782134 8.052001 8.784317 39 H 7.120266 9.737927 9.944883 5.875598 7.463019 40 H 4.914755 7.351043 8.118781 3.696937 5.610912 41 H 6.586723 4.512665 2.588674 2.254840 3.700623 42 H 8.827152 4.507286 2.583996 5.982535 6.027950 43 H 7.275872 2.555011 4.507107 5.755972 5.383198 44 H 4.111725 2.295066 6.112467 3.357627 2.080642 45 H 3.526760 3.830498 6.738975 2.718774 2.043214 46 H 4.207060 4.674923 5.559647 2.566784 5.119152 47 H 3.479394 4.404850 6.604571 3.910220 5.938444 48 H 4.615498 3.536425 4.889420 3.290632 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436827 6.405712 0.000000 9 N 9.177480 11.272490 7.630925 0.000000 10 C 1.319218 1.359549 5.720204 9.960112 0.000000 11 C 2.202878 1.318052 5.640476 11.335026 2.086254 12 C 2.428617 3.600622 3.343686 10.006099 3.468298 13 C 3.282235 4.354649 2.974715 10.029503 4.250827 14 C 4.603907 5.853078 2.480027 10.054711 5.700593 15 C 5.696958 6.841720 3.169450 10.357571 6.707049 16 C 4.717204 6.410196 1.300509 8.887024 5.976549 17 C 6.056510 8.053257 2.307887 7.753946 7.374190 18 C 5.254225 7.365542 1.381110 6.861773 6.557974 19 C 8.247720 10.398038 6.490365 1.157463 9.113847 20 C 5.635995 7.865976 2.466336 5.387514 6.860057 21 C 6.546167 8.797802 3.730683 4.830941 7.734429 22 C 7.268100 9.521970 4.876204 3.507836 8.350120 23 C 7.187036 9.399111 5.083941 2.596179 8.171476 24 C 6.365404 8.529408 4.251002 3.510836 7.343864 25 C 5.534610 7.720436 2.869711 4.834514 6.643803 26 C 3.992307 4.266900 4.441665 11.393036 4.587089 27 C 4.337147 4.297062 5.230359 11.618142 4.655447 28 C 5.409001 4.840139 6.579275 12.950012 5.483264 29 C 6.104359 5.325983 7.232532 14.005827 6.175505 30 C 5.864743 5.297530 6.688170 13.827667 6.123241 31 C 4.876344 4.788334 5.350251 12.582659 5.378707 32 H 2.098565 2.150842 6.344203 9.674641 1.080385 33 H 3.230980 2.148501 6.123969 12.272638 3.147721 34 H 3.130884 4.877391 2.023060 8.196999 4.237156 35 H 5.105588 6.117027 3.321582 10.946900 6.145492 36 H 6.932582 8.954700 3.349821 7.703173 8.239638 37 H 6.911663 9.119072 4.066202 5.637299 8.128155 38 H 8.099680 10.338037 5.836169 3.483494 9.153905 39 H 6.624490 8.674287 4.894676 3.489130 7.477901 40 H 5.119027 7.192655 2.519456 5.651795 6.197699 41 H 4.123072 4.345938 5.001588 10.847172 4.440233 42 H 7.042406 6.034613 8.308234 15.017959 6.986520 43 H 6.661948 5.989376 7.432220 14.714611 6.902756 44 H 3.259396 3.979989 4.039787 10.911153 4.128403 45 H 2.504568 4.191965 2.723100 9.139619 3.742413 46 H 5.560751 6.838823 2.974269 9.622555 6.552436 47 H 6.609006 7.846263 3.468884 10.533207 7.683283 48 H 6.028147 6.827843 4.174210 11.317445 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331499 1.550319 0.000000 14 C 4.758571 2.549907 1.560318 0.000000 15 C 5.822718 3.914669 2.549685 1.534522 0.000000 16 C 5.430865 2.956589 2.519847 1.506411 2.483348 17 C 7.213107 4.763304 4.814469 3.913882 4.678581 18 C 6.663063 4.352665 4.273818 3.671170 4.347914 19 C 10.375057 8.932770 8.948900 8.928043 9.261643 20 C 7.379234 5.329553 5.293732 4.938768 5.480221 21 C 8.365607 6.359023 6.528083 6.144451 6.770232 22 C 9.247350 7.439750 7.599394 7.344418 7.884458 23 C 9.247103 7.634407 7.638524 7.541367 7.924473 24 C 8.364119 6.803426 6.618818 6.603724 6.863829 25 C 7.384418 5.606226 5.361142 5.240567 5.552975 26 C 3.205710 2.504700 1.524034 2.531524 3.010246 27 C 3.563783 3.561936 2.535710 3.626291 3.682867 28 C 4.200017 4.691984 3.806510 4.772756 4.695398 29 C 4.524850 5.047554 4.346577 5.123206 5.149164 30 C 4.242802 4.364589 3.842772 4.415540 4.690384 31 C 3.589846 3.090097 2.554056 3.111795 3.649898 32 H 3.129051 4.453273 5.177140 6.603826 7.549699 33 H 1.081621 2.862440 3.524243 4.819376 5.837335 34 H 4.268245 2.617544 1.931586 2.542243 3.114019 35 H 4.899236 2.769262 2.166084 1.093398 2.161026 36 H 8.139307 5.721698 5.872901 4.949942 5.678933 37 H 8.602088 6.501559 6.806653 6.302924 7.046975 38 H 10.085908 8.298517 8.558910 8.276392 8.866768 39 H 8.617515 7.270686 6.970686 7.085668 7.207256 40 H 6.831030 5.126543 4.649516 4.615087 4.773627 41 H 3.850630 3.808925 2.735910 3.877731 3.826521 42 H 5.347993 6.092033 5.429415 6.175791 6.119885 43 H 4.909757 5.041611 4.687472 5.084966 5.407195 44 H 2.750818 1.091680 2.187204 2.820508 4.242217 45 H 3.314888 1.091709 2.179466 2.760031 4.183185 46 H 5.977173 4.191799 2.764451 2.162653 1.091702 47 H 6.787803 4.714123 3.502572 2.171484 1.092275 48 H 5.787806 4.240591 2.809018 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237666 5.764881 10.338656 6.787230 27 C 4.890997 7.260243 6.598828 10.626968 7.436417 28 C 6.141500 8.544422 7.948744 11.976807 8.818225 29 C 6.575618 8.973485 8.566963 12.993203 9.585394 30 C 5.852704 8.172979 7.947436 12.766201 9.097030 31 C 4.503402 6.807084 6.584409 11.502317 7.754232 32 H 6.765165 7.987394 7.079933 8.921762 7.171910 33 H 5.695447 7.607647 7.195568 11.282204 8.062651 34 H 2.528594 4.285028 3.268250 7.144377 3.860614 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184626 5.877628 4.636228 2.672974 3.405275 40 H 3.772191 4.022551 2.682769 4.600787 2.148847 41 H 4.930737 7.192730 6.354899 9.899633 7.007736 42 H 7.641418 10.040512 9.645605 14.019818 10.659513 43 H 6.483962 8.708272 8.626724 13.635186 9.850062 44 H 3.354165 5.081525 4.947946 9.821603 6.066612 45 H 2.562933 3.917201 3.497395 8.054372 4.422378 46 H 2.755914 4.794820 4.180318 8.563290 5.076328 47 H 2.696835 4.495074 4.398511 9.429351 5.584009 48 H 3.437352 5.711761 5.402545 10.237531 6.526016 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043970 9.095300 9.064667 7.974352 6.757404 27 C 8.753688 9.675558 9.449546 8.246410 7.150942 28 C 10.135473 11.061962 10.819599 9.598912 8.523082 29 C 10.860854 11.886313 11.773408 10.611641 9.455965 30 C 10.304105 11.426250 11.474099 10.408340 9.168037 31 C 8.939532 10.082261 10.184399 9.166576 7.897622 32 H 7.961470 8.409825 8.122369 7.342265 6.833039 33 H 9.074348 10.042604 10.102592 9.204892 8.143763 34 H 5.179016 6.061207 5.892633 4.777456 3.602357 35 H 6.795759 8.068050 8.396395 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278191 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153975 8.794086 7.535911 6.541452 42 H 11.940592 12.956670 12.818198 11.637409 10.501599 43 H 11.006190 12.180328 12.314508 11.298488 10.026349 44 H 7.009810 8.170426 8.493604 7.737351 6.503349 45 H 5.354454 6.448473 6.740291 6.029089 4.845203 46 H 6.433708 7.419197 7.289176 6.131996 4.900361 47 H 6.785124 7.937603 8.078426 7.110117 5.798161 48 H 7.830424 8.931628 8.923135 7.811595 6.529206 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559450 5.489714 6.288511 7.070875 7.125299 33 H 3.023698 3.474748 3.842856 3.850850 3.438860 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968546 5.018162 4.061891 36 H 7.288556 8.333954 9.611408 10.006649 9.159538 37 H 8.325739 9.173669 10.536558 11.145116 10.464832 38 H 10.067708 10.692651 12.078848 12.871385 12.364743 39 H 8.216015 8.306842 9.612544 10.720272 10.656638 40 H 5.950261 6.228683 7.581893 8.567272 8.372373 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970371 4.894572 4.944687 4.015154 45 H 3.456325 4.470865 5.686730 6.108039 5.410792 46 H 3.350507 3.703024 4.814133 5.530164 5.300870 47 H 4.011209 4.738133 5.668117 6.001977 5.446019 48 H 2.670071 3.182462 3.949123 4.294573 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992485 4.162024 0.000000 34 H 4.436631 4.862877 4.853654 0.000000 35 H 2.791644 7.124064 4.752222 3.541857 0.000000 36 H 7.798267 8.806767 8.537919 5.323974 5.198301 37 H 9.082755 8.425487 9.242992 5.706001 6.799972 38 H 11.007772 9.174144 10.884082 7.083639 8.937511 39 H 9.486304 7.381411 9.486339 5.055309 8.092460 40 H 7.157370 6.448751 7.553617 2.814703 5.629187 41 H 3.371398 5.128021 4.042793 3.179069 4.515194 42 H 3.388392 7.834743 4.611984 6.934998 6.025915 43 H 2.133653 7.924420 3.976096 6.558098 4.528852 44 H 2.785123 5.162860 2.717439 3.615223 2.595565 45 H 4.093637 4.587901 3.808331 2.507214 3.089912 46 H 4.294061 7.284413 6.152573 2.665238 3.062199 47 H 4.448209 8.523809 6.768003 3.942088 2.518462 48 H 3.120807 7.771657 5.644192 3.757202 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879629 10.194095 7.491489 5.571817 42 H 11.069000 12.228258 13.945840 11.707583 9.593799 43 H 9.642449 11.080588 13.085187 11.601539 9.275521 44 H 5.970042 7.005049 8.972220 8.267514 6.075637 45 H 4.825220 5.458146 7.269070 6.604372 4.537473 46 H 5.807189 6.869174 8.447674 6.360213 4.012907 47 H 5.387699 6.975029 8.873095 7.526437 5.129194 48 H 6.709988 8.108903 9.924237 8.078589 5.685026 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941255 4.488309 0.000000 45 H 4.550864 7.162900 6.057596 1.779488 0.000000 46 H 3.532101 6.495032 6.137274 4.755937 4.368282 47 H 4.903769 6.924685 6.030560 4.929584 4.843698 48 H 3.521078 5.198990 4.637157 4.447563 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240990435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000011 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1364. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1364. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1448 175. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 -0.000004315 -0.000001880 2 9 -0.000001084 -0.000001954 -0.000000635 3 9 0.000002056 0.000004291 0.000001459 4 8 0.000000766 0.000001473 0.000000153 5 7 -0.000002804 0.000001177 0.000001282 6 7 -0.000003487 0.000002186 0.000002131 7 7 -0.000004375 0.000003696 0.000003000 8 7 0.000001235 -0.000001337 -0.000000487 9 7 0.000001323 0.000001638 0.000000600 10 6 -0.000003614 0.000002932 0.000002347 11 6 -0.000003129 0.000001551 0.000001706 12 6 -0.000002175 -0.000000104 0.000000602 13 6 0.000000327 -0.000000105 -0.000000232 14 6 0.000000622 -0.000001576 -0.000001380 15 6 0.000002969 -0.000001223 -0.000001621 16 6 0.000000606 -0.000002191 -0.000001411 17 6 0.000000178 -0.000004107 -0.000002176 18 6 0.000000121 -0.000002151 -0.000001161 19 6 0.000001051 0.000001001 -0.000000143 20 6 0.000000530 -0.000001414 -0.000000928 21 6 -0.000000218 -0.000002221 -0.000000931 22 6 -0.000000034 -0.000001491 -0.000000605 23 6 0.000000901 0.000000185 -0.000000183 24 6 0.000001937 0.000000888 0.000000031 25 6 0.000001500 0.000000217 -0.000000409 26 6 0.000000123 0.000000769 0.000000292 27 6 0.000000722 0.000002329 0.000000990 28 6 0.000001379 0.000002748 0.000001025 29 6 0.000000281 0.000001881 0.000000832 30 6 -0.000000355 0.000000257 0.000000308 31 6 -0.000000185 -0.000000368 0.000000071 32 1 -0.000004136 0.000004266 0.000003342 33 1 -0.000003533 0.000001192 0.000001848 34 1 0.000000681 0.000000777 0.000000395 35 1 0.000000303 -0.000002523 -0.000001252 36 1 -0.000000172 -0.000004898 -0.000002514 37 1 -0.000000841 -0.000003545 -0.000001448 38 1 -0.000000582 -0.000002083 -0.000000872 39 1 0.000002393 0.000002275 0.000000342 40 1 0.000002127 0.000000815 -0.000000257 41 1 0.000001563 0.000002945 0.000001015 42 1 0.000000729 0.000002359 0.000000835 43 1 -0.000000691 -0.000000573 -0.000000080 44 1 -0.000002555 -0.000001358 0.000000280 45 1 -0.000002248 -0.000000964 0.000000264 46 1 0.000003496 -0.000000265 -0.000001125 47 1 0.000003510 -0.000002316 -0.000002172 48 1 0.000003089 -0.000000762 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000734 RMS 0.000000139 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.32D-11 DEPred=-2.28D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.71322213D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584591D-03 Quartic linear search produced a step of -0.56079. Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 -0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 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0.00000 2.64510 R35 2.61882 0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 -0.00000 0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 -0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 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3.13856 D100 0.00384 -0.00000 0.00000 -0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 -0.00000 0.00000 3.13053 D105 -0.02408 0.00000 -0.00000 0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 -0.00000 0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 -0.00000 0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 -0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.494334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929921 6.648874 2 9 0 -2.037570 10.789940 2.893226 3 9 0 2.327132 9.578272 -0.075648 4 8 0 1.106919 8.410598 4.411570 5 7 0 1.141263 11.148669 5.065996 6 7 0 2.166205 10.869305 5.895504 7 7 0 2.746636 12.497967 4.439405 8 7 0 -0.478320 7.356341 6.487917 9 7 0 3.707274 4.247053 12.059646 10 6 0 3.101875 11.703088 5.483602 11 6 0 1.508020 12.114908 4.202007 12 6 0 -0.087011 10.386187 5.128829 13 6 0 -0.047949 9.169278 4.169091 14 6 0 -1.327992 8.296896 4.356261 15 6 0 -1.292879 7.067521 3.438568 16 6 0 -1.457411 7.851000 5.789335 17 6 0 -2.195855 7.247645 8.025642 18 6 0 -0.874419 7.014066 7.765970 19 6 0 2.936634 4.718704 11.336196 20 6 0 0.109127 6.433436 8.698340 21 6 0 -0.140617 6.390723 10.075610 22 6 0 0.781065 5.827101 10.943559 23 6 0 1.976457 5.303326 10.438317 24 6 0 2.241971 5.350232 9.066010 25 6 0 1.311259 5.912905 8.205223 26 6 0 0.046132 9.669477 2.732557 27 6 0 1.161509 9.374756 1.949899 28 6 0 1.245193 9.874592 0.659129 29 6 0 0.256635 10.669357 0.100956 30 6 0 -0.860707 10.970364 0.873273 31 6 0 -0.943756 10.468659 2.161023 32 1 0 4.072727 11.744240 5.955816 33 1 0 0.845897 12.498913 3.437784 34 1 0 1.017191 8.018946 5.297467 35 1 0 -2.197837 8.911696 4.109465 36 1 0 -2.752767 7.038202 8.926560 37 1 0 -1.053541 6.817880 10.477051 38 1 0 0.587990 5.796992 12.009900 39 1 0 3.171688 4.944680 8.683183 40 1 0 1.506377 5.947850 7.139673 41 1 0 1.959979 8.766586 2.354907 42 1 0 0.366798 11.039883 -0.911004 43 1 0 -1.666941 11.587387 0.494311 44 1 0 -0.928736 11.038043 4.887279 45 1 0 -0.183393 10.043592 6.160900 46 1 0 -0.398666 6.477199 3.647653 47 1 0 -2.175086 6.444809 3.602904 48 1 0 -1.273740 7.373824 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451608 3.867118 5.505355 2.815401 0.000000 6 N 5.960519 5.166401 6.111245 3.060945 1.347826 7 N 7.639473 5.310053 5.393172 4.404092 2.188708 8 N 2.556190 5.209862 7.475823 2.817030 4.361956 9 N 9.345987 12.642621 13.326366 9.087905 10.155189 10 C 7.238160 5.827331 6.001694 3.996197 2.079849 11 C 6.595554 4.004954 5.040218 3.731851 1.347073 12 C 4.076952 2.994265 5.793738 2.417205 1.447061 13 C 4.023604 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976448 5.885888 2.438192 3.838432 15 C 3.720598 3.835148 5.635429 2.917126 5.022882 16 C 1.736436 4.166702 7.190568 2.964318 4.260394 17 C 1.717912 6.238157 9.566616 5.032126 5.925694 18 C 2.540383 6.273259 8.849636 4.138599 5.333646 19 C 8.191569 11.527634 12.418417 8.057815 9.158778 20 C 3.985553 7.568803 9.580835 4.825055 6.040915 21 C 4.699342 8.633550 10.922376 6.141465 7.026913 22 C 6.073926 9.868249 11.742425 7.031893 7.936913 23 C 6.757824 10.155971 11.355245 6.836148 7.982946 24 C 6.292911 9.274058 10.072412 5.684892 7.129764 25 C 4.976891 7.950939 9.112614 4.546650 6.107116 26 C 5.236909 2.371300 3.619019 2.351410 2.971912 27 C 6.417845 3.623081 2.345834 2.644315 3.585699 28 C 7.574768 4.074994 1.341006 4.030287 4.588524 29 C 7.794422 3.615893 2.347044 4.940280 5.065958 30 C 6.857566 2.344731 3.605647 4.789937 4.649581 31 C 5.537859 1.354906 4.061304 3.675030 3.639861 32 H 8.034089 6.901150 6.642068 4.721639 3.120891 33 H 6.760401 3.395808 4.802958 4.210785 2.135760 34 H 4.205362 4.773923 5.746113 0.972757 3.140723 35 H 2.828369 2.243373 6.199585 3.356156 4.131415 36 H 2.455134 7.140599 10.644110 6.096374 6.852982 37 H 4.420620 8.617423 11.419639 6.632827 7.269967 38 H 6.775505 10.720860 12.782142 8.052009 8.784325 39 H 7.120268 9.737917 9.944876 5.875588 7.462985 40 H 4.914757 7.351034 8.118772 3.696923 5.610879 41 H 6.586724 4.512665 2.588674 2.254840 3.700624 42 H 8.827154 4.507285 2.583996 5.982534 6.027948 43 H 7.275877 2.555011 4.507107 5.755971 5.383195 44 H 4.111744 2.295064 6.112467 3.357627 2.080643 45 H 3.526779 3.830496 6.738975 2.718774 2.043214 46 H 4.207052 4.674922 5.559640 2.566785 5.119151 47 H 3.479378 4.404851 6.604567 3.910221 5.938443 48 H 4.615488 3.536424 4.889418 3.290635 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405705 0.000000 9 N 9.177459 11.272465 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960086 0.000000 11 C 2.202878 1.318052 5.640469 11.335006 2.086254 12 C 2.428617 3.600622 3.343681 10.006087 3.468297 13 C 3.282236 4.354647 2.974713 10.029500 4.250826 14 C 4.603908 5.853077 2.480029 10.054714 5.700593 15 C 5.696961 6.841718 3.169457 10.357584 6.707049 16 C 4.717206 6.410197 1.300509 8.887024 5.976550 17 C 6.056523 8.053272 2.307886 7.753946 7.374204 18 C 5.254227 7.365544 1.381110 6.861773 6.557975 19 C 8.247701 10.398017 6.490366 1.157463 9.113823 20 C 5.635990 7.865972 2.466337 5.387514 6.860051 21 C 6.546175 8.797810 3.730684 4.830941 7.734437 22 C 7.268101 9.521972 4.876204 3.507835 8.350121 23 C 7.187021 9.399095 5.083942 2.596179 8.171458 24 C 6.365375 8.529377 4.251002 3.510837 7.343831 25 C 5.534584 7.720410 2.869711 4.834514 6.643774 26 C 3.992309 4.266897 4.441663 11.393034 4.587089 27 C 4.337152 4.297059 5.230358 11.618142 4.655449 28 C 5.409006 4.840136 6.579274 12.950012 5.483266 29 C 6.104361 5.325980 7.232531 14.005826 6.175506 30 C 5.864744 5.297527 6.688169 13.827664 6.123240 31 C 4.876344 4.788331 5.350250 12.582655 5.378706 32 H 2.098565 2.150842 6.344195 9.674612 1.080385 33 H 3.230979 2.148501 6.123961 12.272619 3.147721 34 H 3.130883 4.877385 2.023059 8.196998 4.237152 35 H 5.105589 6.117027 3.321581 10.946899 6.145492 36 H 6.932599 8.954720 3.349821 7.703173 8.239657 37 H 6.911684 9.119095 4.066203 5.637298 8.128177 38 H 8.099689 10.338047 5.836170 3.483492 9.153915 39 H 6.624448 8.674241 4.894676 3.489131 7.477851 40 H 5.118988 7.192615 2.519455 5.651796 6.197656 41 H 4.123079 4.345936 5.001586 10.847174 4.440236 42 H 7.042409 6.034610 8.308233 15.017959 6.986521 43 H 6.661948 5.989373 7.432219 14.714607 6.902754 44 H 3.259394 3.979991 4.039783 10.911140 4.128403 45 H 2.504566 4.191965 2.723094 9.139605 3.742412 46 H 5.560754 6.838818 2.974279 9.622573 6.552435 47 H 6.609008 7.846260 3.468891 10.533222 7.683283 48 H 6.028150 6.827841 4.174216 11.317460 6.888942 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758569 2.549908 1.560318 0.000000 15 C 5.822713 3.914670 2.549685 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483348 17 C 7.213122 4.763317 4.814474 3.913881 4.678575 18 C 6.663065 4.352668 4.273819 3.671170 4.347916 19 C 10.375039 8.932759 8.948896 8.928044 9.261655 20 C 7.379230 5.329551 5.293732 4.938769 5.480227 21 C 8.365615 6.359028 6.528087 6.144453 6.770236 22 C 9.247352 7.439751 7.599397 7.344420 7.884464 23 C 9.247089 7.634398 7.638521 7.541369 7.924483 24 C 8.364093 6.803409 6.618811 6.603726 6.863843 25 C 7.384395 5.606211 5.361136 5.240569 5.552988 26 C 3.205703 2.504700 1.524033 2.531523 3.010245 27 C 3.563775 3.561937 2.535709 3.626290 3.682864 28 C 4.200009 4.691984 3.806509 4.772755 4.695395 29 C 4.524843 5.047553 4.346576 5.123206 5.149162 30 C 4.242796 4.364588 3.842772 4.415540 4.690383 31 C 3.589841 3.090096 2.554055 3.111795 3.649897 32 H 3.129051 4.453272 5.177141 6.603826 7.549700 33 H 1.081621 2.862440 3.524236 4.819371 5.837327 34 H 4.268238 2.617542 1.931585 2.542244 3.114023 35 H 4.899236 2.769262 2.166085 1.093398 2.161026 36 H 8.139327 5.721714 5.872907 4.949941 5.678925 37 H 8.602109 6.501574 6.806662 6.302926 7.046974 38 H 10.085917 8.298522 8.558915 8.276394 8.866772 39 H 8.617476 7.270663 6.970676 7.085670 7.207274 40 H 6.830995 5.126520 4.649504 4.615089 4.773644 41 H 3.850624 3.808926 2.735909 3.877729 3.826517 42 H 5.347985 6.092032 5.429414 6.175790 6.119883 43 H 4.909752 5.041609 4.687472 5.084966 5.407195 44 H 2.750821 1.091679 2.187204 2.820510 4.242218 45 H 3.314889 1.091709 2.179466 2.760032 4.183187 46 H 5.977166 4.191800 2.764451 2.162653 1.091702 47 H 6.787799 4.714124 3.502572 2.171484 1.092275 48 H 5.787800 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764882 10.338653 6.787230 27 C 4.890996 7.260244 6.598828 10.626968 7.436418 28 C 6.141499 8.544423 7.948745 11.976807 8.818226 29 C 6.575618 8.973487 8.566964 12.993201 9.585394 30 C 5.852705 8.172982 7.947436 12.766198 9.097030 31 C 4.503403 6.807088 6.584410 11.502313 7.754231 32 H 6.765165 7.987407 7.079933 8.921735 7.171903 33 H 5.695447 7.607661 7.195570 11.282187 8.062647 34 H 2.528595 4.285032 3.268253 7.144375 3.860616 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738427 2.724066 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772192 4.022553 2.682770 4.600787 2.148847 41 H 4.930736 7.192731 6.354899 9.899634 7.007737 42 H 7.641418 10.040513 9.645605 14.019817 10.659514 43 H 6.483963 8.708275 8.626725 13.635182 9.850062 44 H 3.354169 5.081538 4.947949 9.821591 6.066609 45 H 2.562937 3.917217 3.497399 8.054359 4.422375 46 H 2.755916 4.794816 4.180323 8.563306 5.076337 47 H 2.696833 4.495063 4.398511 9.429364 5.584015 48 H 3.437351 5.711755 5.402547 10.237544 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095303 9.064666 7.974346 6.757399 27 C 8.753694 9.675562 9.449546 8.246406 7.150937 28 C 10.135478 11.061966 10.819600 9.598908 8.523078 29 C 10.860858 11.886316 11.773407 10.611637 9.455961 30 C 10.304108 11.426252 11.474096 10.408334 9.168032 31 C 8.939535 10.082262 10.184396 9.166570 7.897616 32 H 7.961477 8.409825 8.122348 7.342228 6.833008 33 H 9.074355 10.042606 10.102579 9.204867 8.143742 34 H 5.179022 6.061212 5.892633 4.777450 3.602350 35 H 6.795759 8.068049 8.396394 7.547400 6.171040 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153980 8.794087 7.535907 6.541447 42 H 11.940597 12.956673 12.818197 11.637405 10.501595 43 H 11.006193 12.180329 12.314505 11.298483 10.026344 44 H 7.009814 8.170426 8.493595 7.737335 6.503335 45 H 5.354460 6.448474 6.740281 6.029070 4.845185 46 H 6.433715 7.419207 7.289191 6.132015 4.900379 47 H 6.785124 7.937607 8.078438 7.110134 5.798177 48 H 7.830428 8.931635 8.923146 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489719 6.288515 7.070878 7.125300 33 H 3.023686 3.474734 3.842841 3.850835 3.438848 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020368 4.968546 5.018162 4.061892 36 H 7.288560 8.333956 9.611410 10.006651 9.159542 37 H 8.325747 9.173678 10.536567 11.145123 10.464838 38 H 10.067713 10.692658 12.078855 12.871390 12.364746 39 H 8.216005 8.306834 9.612536 10.720264 10.656630 40 H 5.950251 6.228673 7.581884 8.567264 8.372365 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970372 4.894572 4.944686 4.015153 45 H 3.456324 4.470865 5.686730 6.108038 5.410790 46 H 3.350504 3.703019 4.814127 5.530159 5.300867 47 H 4.011209 4.738130 5.668115 6.001975 5.446019 48 H 2.670071 3.182460 3.949121 4.294571 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862874 4.853645 0.000000 35 H 2.791645 7.124064 4.752220 3.541858 0.000000 36 H 7.798272 8.806786 8.537938 5.323978 5.198300 37 H 9.082762 8.425510 9.243012 5.706012 6.799972 38 H 11.007775 9.174153 10.884091 7.083646 8.937510 39 H 9.486295 7.381356 9.486303 5.055298 8.092460 40 H 7.157362 6.448706 7.553584 2.814687 5.629187 41 H 3.371398 5.128028 4.042780 3.179069 4.515193 42 H 3.388392 7.834746 4.611970 6.934997 6.025915 43 H 2.133653 7.924420 3.976087 6.558098 4.528854 44 H 2.785121 5.162859 2.717443 3.615222 2.595567 45 H 4.093635 4.587899 3.808332 2.507212 3.089912 46 H 4.294059 7.284414 6.152562 2.665243 3.062199 47 H 4.448209 8.523809 6.767997 3.942091 2.518463 48 H 3.120806 7.771659 5.644181 3.757207 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310829 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288182 4.957761 4.297555 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879639 10.194103 7.491480 5.571805 42 H 11.069002 12.228265 13.945845 11.707576 9.593792 43 H 9.642454 11.080593 13.085190 11.601530 9.275514 44 H 5.970059 7.005062 8.972224 8.267492 6.075617 45 H 4.825238 5.458162 7.269075 6.604346 4.537447 46 H 5.807182 6.869177 8.447683 6.360236 4.012929 47 H 5.387684 6.975022 8.873096 7.526460 5.129217 48 H 6.709980 8.108903 9.924242 8.078607 5.685043 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941254 4.488307 0.000000 45 H 4.550865 7.162900 6.057594 1.779488 0.000000 46 H 3.532095 6.495027 6.137272 4.755938 4.368284 47 H 4.903765 6.924684 6.030562 4.929585 4.843699 48 H 3.521076 5.198987 4.637156 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242249828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000004 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000005 -0.000006 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3500 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1632 132. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000004369 -0.000002177 2 9 -0.000001209 -0.000001911 -0.000000567 3 9 0.000001946 0.000004369 0.000001544 4 8 0.000000724 0.000001275 0.000000425 5 7 -0.000002870 0.000001119 0.000001410 6 7 -0.000003032 0.000002025 0.000001949 7 7 -0.000004168 0.000003221 0.000002833 8 7 0.000000706 -0.000001286 -0.000000993 9 7 0.000001234 0.000001629 0.000000393 10 6 -0.000003812 0.000003285 0.000002749 11 6 -0.000003460 0.000001874 0.000001929 12 6 -0.000002059 -0.000000387 0.000000425 13 6 -0.000000003 -0.000000025 -0.000000023 14 6 0.000000841 -0.000001634 -0.000000994 15 6 0.000002888 -0.000001201 -0.000001474 16 6 0.000000658 -0.000002236 -0.000001288 17 6 -0.000000011 -0.000003874 -0.000001907 18 6 0.000000509 -0.000002295 -0.000001229 19 6 0.000001157 0.000000965 0.000000186 20 6 0.000000627 -0.000001438 -0.000000881 21 6 -0.000000133 -0.000002219 -0.000001029 22 6 0.000000041 -0.000001416 -0.000000706 23 6 0.000000912 0.000000163 -0.000000233 24 6 0.000001659 0.000000936 -0.000000046 25 6 0.000001527 0.000000165 -0.000000375 26 6 0.000000224 0.000000642 0.000000280 27 6 0.000001045 0.000002236 0.000000759 28 6 0.000001182 0.000002814 0.000001008 29 6 0.000000556 0.000001838 0.000000731 30 6 -0.000000233 0.000000226 0.000000169 31 6 -0.000000419 -0.000000305 -0.000000032 32 1 -0.000004121 0.000004266 0.000003320 33 1 -0.000003558 0.000001324 0.000001731 34 1 0.000000730 0.000000876 0.000000209 35 1 0.000000353 -0.000002501 -0.000001305 36 1 -0.000000257 -0.000004910 -0.000002281 37 1 -0.000000883 -0.000003426 -0.000001407 38 1 -0.000000548 -0.000002035 -0.000000823 39 1 0.000002372 0.000002181 0.000000350 40 1 0.000002072 0.000000763 -0.000000253 41 1 0.000001517 0.000003044 0.000001034 42 1 0.000000701 0.000002326 0.000000935 43 1 -0.000000758 -0.000000595 -0.000000059 44 1 -0.000002662 -0.000001289 0.000000200 45 1 -0.000002185 -0.000000883 0.000000248 46 1 0.000003466 -0.000000212 -0.000001169 47 1 0.000003556 -0.000002309 -0.000002206 48 1 0.000003137 -0.000000807 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000047 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -5.46D-12 DEPred=-4.49D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.93140716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16387 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 -0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 -0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 -0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00001 0.00001 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 0.00000 0.00000 1.16887 D6 -0.95556 0.00000 0.00000 0.00000 0.00000 -0.95555 D7 -3.05165 -0.00000 0.00000 0.00000 0.00000 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 0.00000 0.00000 -0.01013 D11 3.13684 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.389680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929937 6.648879 2 9 0 -2.037572 10.789932 2.893222 3 9 0 2.327140 9.578280 -0.075643 4 8 0 1.106921 8.410600 4.411572 5 7 0 1.141256 11.148673 5.065996 6 7 0 2.166199 10.869313 5.895505 7 7 0 2.746623 12.497978 4.439406 8 7 0 -0.478321 7.356334 6.487915 9 7 0 3.707271 4.247037 12.059639 10 6 0 3.101865 11.703101 5.483603 11 6 0 1.508009 12.114914 4.202008 12 6 0 -0.087015 10.386185 5.128829 13 6 0 -0.047949 9.169277 4.169091 14 6 0 -1.327990 8.296891 4.356260 15 6 0 -1.292870 7.067515 3.438568 16 6 0 -1.457410 7.850998 5.789334 17 6 0 -2.195850 7.247663 8.025648 18 6 0 -0.874417 7.014070 7.765971 19 6 0 2.936631 4.718691 11.336191 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140608 6.390738 10.075611 22 6 0 0.781073 5.827112 10.943559 23 6 0 1.976455 5.303317 10.438314 24 6 0 2.241960 5.350208 9.066004 25 6 0 1.311249 5.912885 8.205219 26 6 0 0.046134 9.669476 2.732558 27 6 0 1.161513 9.374758 1.949902 28 6 0 1.245198 9.874595 0.659132 29 6 0 0.256639 10.669357 0.100957 30 6 0 -0.860706 10.970361 0.873272 31 6 0 -0.943756 10.468655 2.161021 32 1 0 4.072716 11.744258 5.955817 33 1 0 0.845884 12.498917 3.437785 34 1 0 1.017192 8.018945 5.297468 35 1 0 -2.197836 8.911688 4.109460 36 1 0 -2.752760 7.038230 8.926569 37 1 0 -1.053523 6.817911 10.477055 38 1 0 0.588006 5.797016 12.009902 39 1 0 3.171669 4.944640 8.683174 40 1 0 1.506360 5.947818 7.139667 41 1 0 1.959985 8.766591 2.354911 42 1 0 0.366803 11.039885 -0.911002 43 1 0 -1.666941 11.587381 0.494308 44 1 0 -0.928743 11.038038 4.887278 45 1 0 -0.183397 10.043592 6.160900 46 1 0 -0.398657 6.477195 3.647659 47 1 0 -2.175077 6.444802 3.602901 48 1 0 -1.273726 7.373816 2.390225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810718 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670109 4.225452 4.794529 0.000000 5 N 5.451592 3.867117 5.505353 2.815404 0.000000 6 N 5.960506 5.166401 6.111242 3.060947 1.347826 7 N 7.639457 5.310050 5.393169 4.404096 2.188708 8 N 2.556190 5.209863 7.475824 2.817031 4.361962 9 N 9.345987 12.642622 13.326364 9.087904 10.155199 10 C 7.238145 5.827329 6.001690 3.996200 2.079849 11 C 6.595537 4.004952 5.040217 3.731854 1.347073 12 C 4.076936 2.994265 5.793737 2.417205 1.447061 13 C 4.023598 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885889 2.438192 3.838432 15 C 3.720609 3.835149 5.635432 2.917124 5.022882 16 C 1.736436 4.166699 7.190569 2.964318 4.260393 17 C 1.717912 6.238150 9.566615 5.032123 5.925681 18 C 2.540383 6.273256 8.849636 4.138598 5.333643 19 C 8.191569 11.527636 12.418415 8.057815 9.158787 20 C 3.985552 7.568802 9.580834 4.825054 6.040916 21 C 4.699343 8.633545 10.922370 6.141458 7.026903 22 C 6.073927 9.868245 11.742419 7.031888 7.936907 23 C 6.757824 10.155972 11.355244 6.836147 7.982953 24 C 6.292910 9.274062 10.072416 5.684897 7.129784 25 C 4.976890 7.950943 9.112619 4.546656 6.107135 26 C 5.236904 2.371300 3.619019 2.351410 2.971911 27 C 6.417843 3.623081 2.345834 2.644315 3.585698 28 C 7.574766 4.074994 1.341006 4.030286 4.588522 29 C 7.794419 3.615893 2.347043 4.940280 5.065955 30 C 6.857561 2.344731 3.605647 4.789937 4.649578 31 C 5.537852 1.354906 4.061304 3.675030 3.639860 32 H 8.034076 6.901149 6.642064 4.721643 3.120891 33 H 6.760384 3.395805 4.802959 4.210788 2.135760 34 H 4.205359 4.773924 5.746113 0.972757 3.140727 35 H 2.828368 2.243372 6.199584 3.356156 4.131416 36 H 2.455134 7.140591 10.644109 6.096371 6.852965 37 H 4.420621 8.617414 11.419630 6.632817 7.269946 38 H 6.775506 10.720854 12.782134 8.052000 8.784313 39 H 7.120267 9.737925 9.944885 5.875598 7.463015 40 H 4.914756 7.351042 8.118783 3.696938 5.610910 41 H 6.586723 4.512665 2.588674 2.254840 3.700624 42 H 8.827151 4.507285 2.583996 5.982534 6.027945 43 H 7.275871 2.555011 4.507107 5.755971 5.383193 44 H 4.111724 2.295064 6.112467 3.357627 2.080643 45 H 3.526762 3.830497 6.738975 2.718774 2.043214 46 H 4.207060 4.674924 5.559647 2.566785 5.119153 47 H 3.479395 4.404850 6.604569 3.910220 5.938444 48 H 4.615498 3.536427 4.889417 3.290630 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436829 6.405712 0.000000 9 N 9.177472 11.272481 7.630925 0.000000 10 C 1.319218 1.359549 5.720205 9.960103 0.000000 11 C 2.202878 1.318052 5.640475 11.335017 2.086254 12 C 2.428617 3.600622 3.343685 10.006092 3.468298 13 C 3.282237 4.354647 2.974714 10.029500 4.250827 14 C 4.603910 5.853077 2.480028 10.054712 5.700595 15 C 5.696961 6.841718 3.169451 10.357575 6.707050 16 C 4.717207 6.410197 1.300509 8.887024 5.976550 17 C 6.056511 8.053259 2.307887 7.753946 7.374192 18 C 5.254226 7.365542 1.381110 6.861773 6.557975 19 C 8.247713 10.398031 6.490365 1.157463 9.113839 20 C 5.635994 7.865975 2.466336 5.387514 6.860056 21 C 6.546165 8.797800 3.730683 4.830941 7.734427 22 C 7.268096 9.521966 4.876204 3.507835 8.350116 23 C 7.187032 9.399106 5.083941 2.596179 8.171471 24 C 6.365401 8.529403 4.251002 3.510836 7.343860 25 C 5.534609 7.720433 2.869711 4.834514 6.643801 26 C 3.992308 4.266896 4.441664 11.393034 4.587088 27 C 4.337150 4.297058 5.230358 11.618141 4.655448 28 C 5.409002 4.840133 6.579275 12.950011 5.483263 29 C 6.104358 5.325975 7.232531 14.005825 6.175501 30 C 5.864741 5.297523 6.688170 13.827664 6.123237 31 C 4.876342 4.788328 5.350250 12.582656 5.378704 32 H 2.098565 2.150842 6.344205 9.674633 1.080385 33 H 3.230979 2.148501 6.123966 12.272629 3.147721 34 H 3.130888 4.877390 2.023061 8.196998 4.237158 35 H 5.105590 6.117027 3.321582 10.946899 6.145493 36 H 6.932583 8.954702 3.349821 7.703174 8.239640 37 H 6.911662 9.119072 4.066202 5.637298 8.128154 38 H 8.099675 10.338033 5.836169 3.483493 9.153901 39 H 6.624486 8.674281 4.894676 3.489131 7.477896 40 H 5.119027 7.192653 2.519456 5.651795 6.197698 41 H 4.123077 4.345937 5.001587 10.847172 4.440236 42 H 7.042405 6.034604 8.308234 15.017958 6.986516 43 H 6.661945 5.989368 7.432220 14.714608 6.902750 44 H 3.259395 3.979991 4.039785 10.911145 4.128403 45 H 2.504566 4.191965 2.723099 9.139610 3.742412 46 H 5.560755 6.838821 2.974270 9.622560 6.552438 47 H 6.609009 7.846261 3.468887 10.533214 7.683285 48 H 6.028148 6.827839 4.174211 11.317449 6.888940 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758569 2.549908 1.560318 0.000000 15 C 5.822714 3.914670 2.549685 1.534522 0.000000 16 C 5.430865 2.956589 2.519847 1.506411 2.483349 17 C 7.213108 4.763304 4.814469 3.913882 4.678581 18 C 6.663062 4.352663 4.273817 3.671170 4.347916 19 C 10.375049 8.932764 8.948897 8.928043 9.261647 20 C 7.379232 5.329550 5.293731 4.938768 5.480223 21 C 8.365605 6.359019 6.528082 6.144451 6.770235 22 C 9.247346 7.439745 7.599392 7.344418 7.884461 23 C 9.247097 7.634401 7.638522 7.541367 7.924476 24 C 8.364114 6.803421 6.618817 6.603724 6.863833 25 C 7.384414 5.606222 5.361141 5.240568 5.552978 26 C 3.205703 2.504700 1.524033 2.531524 3.010246 27 C 3.563776 3.561936 2.535709 3.626290 3.682865 28 C 4.200008 4.691984 3.806509 4.772756 4.695397 29 C 4.524840 5.047552 4.346576 5.123206 5.149165 30 C 4.242793 4.364587 3.842772 4.415540 4.690385 31 C 3.589839 3.090096 2.554055 3.111795 3.649899 32 H 3.129051 4.453273 5.177142 6.603828 7.549701 33 H 1.081621 2.862440 3.524237 4.819371 5.837327 34 H 4.268243 2.617544 1.931586 2.542244 3.114019 35 H 4.899235 2.769263 2.166085 1.093398 2.161026 36 H 8.139309 5.721698 5.872901 4.949942 5.678934 37 H 8.602087 6.501556 6.806652 6.302924 7.046977 38 H 10.085904 8.298511 8.558908 8.276391 8.866771 39 H 8.617509 7.270681 6.970685 7.085669 7.207260 40 H 6.831026 5.126541 4.649516 4.615088 4.773630 41 H 3.850625 3.808926 2.735910 3.877730 3.826518 42 H 5.347982 6.092031 5.429414 6.175790 6.119886 43 H 4.909748 5.041609 4.687471 5.084966 5.407198 44 H 2.750821 1.091680 2.187204 2.820508 4.242217 45 H 3.314889 1.091709 2.179467 2.760033 4.183187 46 H 5.977170 4.191800 2.764452 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787799 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237666 5.764880 10.338653 6.787229 27 C 4.890996 7.260242 6.598827 10.626967 7.436417 28 C 6.141499 8.544421 7.948744 11.976806 8.818225 29 C 6.575618 8.973484 8.566963 12.993201 9.585394 30 C 5.852704 8.172978 7.947435 12.766198 9.097029 31 C 4.503401 6.807083 6.584408 11.502314 7.754230 32 H 6.765167 7.987396 7.079934 8.921754 7.171910 33 H 5.695445 7.607647 7.195566 11.282196 8.062648 34 H 2.528596 4.285030 3.268251 7.144375 3.860615 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930737 7.192730 6.354899 9.899633 7.007737 42 H 7.641418 10.040511 9.645604 14.019816 10.659513 43 H 6.483962 8.708270 8.626723 13.635182 9.850061 44 H 3.354164 5.081522 4.947943 9.821595 6.066608 45 H 2.562935 3.917202 3.497394 8.054364 4.422374 46 H 2.755915 4.794821 4.180320 8.563294 5.076330 47 H 2.696836 4.495076 4.398514 9.429358 5.584014 48 H 3.437352 5.711761 5.402546 10.237534 6.526018 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095298 9.064665 7.974351 6.757404 27 C 8.753688 9.675557 9.449545 8.246410 7.150942 28 C 10.135472 11.061961 10.819599 9.598912 8.523082 29 C 10.860852 11.886311 11.773406 10.611641 9.455966 30 C 10.304102 11.426247 11.474096 10.408338 9.168036 31 C 8.939530 10.082258 10.184396 9.166574 7.897621 32 H 7.961468 8.409821 8.122364 7.342262 6.833038 33 H 9.074345 10.042600 10.102586 9.204885 8.143758 34 H 5.179016 6.061207 5.892632 4.777455 3.602356 35 H 6.795759 8.068049 8.396394 7.547401 6.171040 36 H 2.926240 4.245354 5.259351 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153975 8.794086 7.535912 6.541452 42 H 11.940591 12.956668 12.818197 11.637410 10.501599 43 H 11.006187 12.180325 12.314505 11.298487 10.026348 44 H 7.009804 8.170420 8.493597 7.737346 6.503344 45 H 5.354450 6.448467 6.740284 6.029083 4.845198 46 H 6.433711 7.419200 7.289179 6.132000 4.900365 47 H 6.785128 7.937608 8.078432 7.110122 5.798166 48 H 7.830426 8.931630 8.923137 7.811598 6.529209 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559451 5.489717 6.288511 7.070873 7.125295 33 H 3.023687 3.474735 3.842841 3.850833 3.438845 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018162 4.061891 36 H 7.288555 8.333954 9.611407 10.006647 9.159536 37 H 8.325737 9.173668 10.536558 11.145114 10.464829 38 H 10.067705 10.692649 12.078846 12.871382 12.364739 39 H 8.216014 8.306843 9.612544 10.720272 10.656638 40 H 5.950261 6.228684 7.581894 8.567273 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732429 3.970372 4.894572 4.944686 4.015153 45 H 3.456324 4.470864 5.686730 6.108037 5.410790 46 H 3.350508 3.703024 4.814134 5.530166 5.300873 47 H 4.011209 4.738131 5.668116 6.001977 5.446019 48 H 2.670070 3.182459 3.949121 4.294573 3.925158 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862880 4.853649 0.000000 35 H 2.791644 7.124066 4.752219 3.541858 0.000000 36 H 7.798266 8.806769 8.537920 5.323975 5.198300 37 H 9.082753 8.425486 9.242991 5.706002 6.799972 38 H 11.007768 9.174139 10.884078 7.083639 8.937510 39 H 9.486303 7.381407 9.486331 5.055307 8.092460 40 H 7.157370 6.448752 7.553612 2.814703 5.629187 41 H 3.371398 5.128027 4.042782 3.179068 4.515193 42 H 3.388392 7.834740 4.611968 6.934997 6.025914 43 H 2.133653 7.924415 3.976083 6.558098 4.528853 44 H 2.785121 5.162859 2.717442 3.615223 2.595566 45 H 4.093636 4.587900 3.808332 2.507214 3.089915 46 H 4.294063 7.284417 6.152565 2.665238 3.062199 47 H 4.448209 8.523812 6.767996 3.942089 2.518462 48 H 3.120808 7.771658 5.644182 3.757202 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957762 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879629 10.194094 7.491489 5.571817 42 H 11.068998 12.228256 13.945837 11.707583 9.593801 43 H 9.642448 11.080584 13.085183 11.601538 9.275522 44 H 5.970040 7.005044 8.972213 8.267509 6.075634 45 H 4.825220 5.458143 7.269064 6.604365 4.537469 46 H 5.807189 6.869176 8.447677 6.360217 4.012910 47 H 5.387700 6.975033 8.873101 7.526443 5.129199 48 H 6.709989 8.108905 9.924240 8.078592 5.685029 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941254 4.488307 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532099 6.495034 6.137277 4.755937 4.368283 47 H 4.903766 6.924685 6.030562 4.929584 4.843700 48 H 3.521073 5.198990 4.637160 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243892839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2388 572. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000004342 -0.000002112 2 9 -0.000001214 -0.000001883 -0.000000564 3 9 0.000001939 0.000004340 0.000001557 4 8 0.000000744 0.000001426 0.000000331 5 7 -0.000002799 0.000000989 0.000001420 6 7 -0.000003243 0.000002196 0.000002003 7 7 -0.000004180 0.000003507 0.000002913 8 7 0.000000895 -0.000001250 -0.000000717 9 7 0.000001343 0.000001578 0.000000548 10 6 -0.000003697 0.000003001 0.000002592 11 6 -0.000003464 0.000001765 0.000001818 12 6 -0.000002115 -0.000000240 0.000000483 13 6 0.000000120 -0.000000166 -0.000000011 14 6 0.000000765 -0.000001553 -0.000001122 15 6 0.000002881 -0.000001246 -0.000001554 16 6 0.000000717 -0.000002203 -0.000001312 17 6 0.000000138 -0.000004021 -0.000002017 18 6 0.000000422 -0.000002261 -0.000001213 19 6 0.000000853 0.000001142 -0.000000204 20 6 0.000000583 -0.000001432 -0.000000935 21 6 -0.000000161 -0.000002208 -0.000000991 22 6 0.000000106 -0.000001547 -0.000000675 23 6 0.000001010 0.000000120 -0.000000114 24 6 0.000001789 0.000000950 0.000000098 25 6 0.000001481 0.000000190 -0.000000369 26 6 0.000000258 0.000000613 0.000000282 27 6 0.000000935 0.000002312 0.000000812 28 6 0.000001270 0.000002815 0.000000956 29 6 0.000000494 0.000001778 0.000000800 30 6 -0.000000284 0.000000273 0.000000135 31 6 -0.000000337 -0.000000326 -0.000000016 32 1 -0.000004110 0.000004255 0.000003331 33 1 -0.000003554 0.000001301 0.000001777 34 1 0.000000650 0.000000853 0.000000276 35 1 0.000000358 -0.000002495 -0.000001289 36 1 -0.000000245 -0.000004924 -0.000002364 37 1 -0.000000885 -0.000003499 -0.000001446 38 1 -0.000000582 -0.000002076 -0.000000891 39 1 0.000002356 0.000002263 0.000000353 40 1 0.000002106 0.000000810 -0.000000230 41 1 0.000001512 0.000003024 0.000001025 42 1 0.000000708 0.000002343 0.000000900 43 1 -0.000000747 -0.000000580 -0.000000062 44 1 -0.000002605 -0.000001322 0.000000253 45 1 -0.000002199 -0.000000920 0.000000172 46 1 0.000003502 -0.000000245 -0.000001147 47 1 0.000003547 -0.000002315 -0.000002190 48 1 0.000003108 -0.000000791 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000077 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -4.68D-11 DEPred=-6.39D-12 R= 7.33D+00 Trust test= 7.33D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.26832243D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.491417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964133 7.929884 6.648864 2 9 0 -2.037565 10.789951 2.893233 3 9 0 2.327124 9.578263 -0.075651 4 8 0 1.106914 8.410590 4.411566 5 7 0 1.141276 11.148659 5.065994 6 7 0 2.166215 10.869295 5.895506 7 7 0 2.746656 12.497948 4.439400 8 7 0 -0.478320 7.356352 6.487920 9 7 0 3.707283 4.247088 12.059657 10 6 0 3.101890 11.703070 5.483600 11 6 0 1.508039 12.114892 4.202000 12 6 0 -0.087003 10.386184 5.128832 13 6 0 -0.047951 9.169276 4.169091 14 6 0 -1.327999 8.296902 4.356263 15 6 0 -1.292901 7.067533 3.438561 16 6 0 -1.457415 7.850998 5.789335 17 6 0 -2.195865 7.247610 8.025631 18 6 0 -0.874423 7.014058 7.765967 19 6 0 2.936642 4.718731 11.336203 20 6 0 0.109127 6.433437 8.698339 21 6 0 -0.140629 6.390705 10.075607 22 6 0 0.781055 5.827091 10.943559 23 6 0 1.976462 5.303344 10.438322 24 6 0 2.241987 5.350269 9.066018 25 6 0 1.311273 5.912933 8.205228 26 6 0 0.046130 9.669477 2.732559 27 6 0 1.161504 9.374751 1.949898 28 6 0 1.245188 9.874589 0.659129 29 6 0 0.256633 10.669360 0.100959 30 6 0 -0.860705 10.970373 0.873279 31 6 0 -0.943754 10.468667 2.161028 32 1 0 4.072741 11.744221 5.955815 33 1 0 0.845918 12.498895 3.437776 34 1 0 1.017188 8.018943 5.297466 35 1 0 -2.197841 8.911711 4.109476 36 1 0 -2.752779 7.038150 8.926543 37 1 0 -1.053565 6.817841 10.477044 38 1 0 0.587972 5.796968 12.009897 39 1 0 3.171715 4.944738 8.683195 40 1 0 1.506400 5.947892 7.139680 41 1 0 1.959971 8.766576 2.354903 42 1 0 0.366797 11.039887 -0.911001 43 1 0 -1.666936 11.587401 0.494318 44 1 0 -0.928725 11.038045 4.887289 45 1 0 -0.183381 10.043587 6.160902 46 1 0 -0.398688 6.477206 3.647634 47 1 0 -2.175109 6.444824 3.602903 48 1 0 -1.273772 7.373843 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810746 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670118 4.225452 4.794528 0.000000 5 N 5.451640 3.867117 5.505351 2.815400 0.000000 6 N 5.960550 5.166402 6.111250 3.060952 1.347826 7 N 7.639506 5.310052 5.393167 4.404091 2.188708 8 N 2.556190 5.209859 7.475820 2.817025 4.361945 9 N 9.345987 12.642614 13.326364 9.087902 10.155166 10 C 7.238191 5.827331 6.001695 3.996199 2.079849 11 C 6.595586 4.004953 5.040207 3.731846 1.347073 12 C 4.076982 2.994266 5.793737 2.417205 1.447061 13 C 4.023616 2.865827 4.881198 1.402894 2.477227 14 C 2.840362 2.976447 5.885888 2.438193 3.838431 15 C 3.720579 3.835141 5.635427 2.917131 5.022882 16 C 1.736437 4.166705 7.190567 2.964317 4.260398 17 C 1.717912 6.238169 9.566616 5.032130 5.925719 18 C 2.540383 6.273262 8.849634 4.138599 5.333650 19 C 8.191569 11.527628 12.418413 8.057811 9.158757 20 C 3.985553 7.568802 9.580833 4.825053 6.040909 21 C 4.699342 8.633553 10.922380 6.141470 7.026922 22 C 6.073926 9.868250 11.742428 7.031897 7.936914 23 C 6.757825 10.155966 11.355242 6.836145 7.982929 24 C 6.292912 9.274049 10.072403 5.684881 7.129732 25 C 4.976892 7.950932 9.112604 4.546638 6.107087 26 C 5.236919 2.371300 3.619019 2.351409 2.971909 27 C 6.417850 3.623081 2.345834 2.644314 3.585696 28 C 7.574773 4.074995 1.341005 4.030285 4.588520 29 C 7.794429 3.615893 2.347044 4.940279 5.065955 30 C 6.857577 2.344731 3.605648 4.789937 4.649578 31 C 5.537872 1.354906 4.061305 3.675030 3.639859 32 H 8.034120 6.901151 6.642073 4.721645 3.120891 33 H 6.760432 3.395805 4.802940 4.210775 2.135760 34 H 4.205368 4.773923 5.746112 0.972757 3.140717 35 H 2.828370 2.243374 6.199588 3.356157 4.131413 36 H 2.455134 7.140615 10.644111 6.096379 6.853014 37 H 4.420619 8.617431 11.419648 6.632838 7.269992 38 H 6.775505 10.720863 12.782149 8.052016 8.784335 39 H 7.120269 9.737904 9.944861 5.875572 7.462939 40 H 4.914760 7.351023 8.118755 3.696901 5.610835 41 H 6.586726 4.512665 2.588674 2.254838 3.700621 42 H 8.827161 4.507285 2.583996 5.982533 6.027945 43 H 7.275891 2.555011 4.507107 5.755971 5.383193 44 H 4.111775 2.295068 6.112470 3.357627 2.080643 45 H 3.526816 3.830499 6.738973 2.718771 2.043214 46 H 4.207038 4.674913 5.559628 2.566789 5.119151 47 H 3.479346 4.404848 6.604567 3.910223 5.938444 48 H 4.615468 3.536411 4.889422 3.290646 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405694 0.000000 9 N 9.177433 11.272436 7.630927 0.000000 10 C 1.319218 1.359549 5.720186 9.960055 0.000000 11 C 2.202878 1.318052 5.640457 11.334980 2.086254 12 C 2.428616 3.600623 3.343670 10.006070 3.468297 13 C 3.282240 4.354647 2.974707 10.029494 4.250828 14 C 4.603912 5.853077 2.480030 10.054717 5.700595 15 C 5.696969 6.841718 3.169471 10.357608 6.707054 16 C 4.717211 6.410201 1.300509 8.887025 5.976554 17 C 6.056548 8.053298 2.307886 7.753945 7.374229 18 C 5.254232 7.365549 1.381110 6.861773 6.557980 19 C 8.247677 10.397990 6.490366 1.157463 9.113795 20 C 5.635984 7.865965 2.466337 5.387514 6.860045 21 C 6.546185 8.797821 3.730684 4.830939 7.734448 22 C 7.268103 9.521974 4.876205 3.507833 8.350123 23 C 7.187001 9.399074 5.083943 2.596179 8.171435 24 C 6.365338 8.529337 4.251003 3.510837 7.343788 25 C 5.534551 7.720375 2.869712 4.834514 6.643738 26 C 3.992312 4.266895 4.441659 11.393029 4.587090 27 C 4.337157 4.297056 5.230354 11.618139 4.655450 28 C 5.409009 4.840132 6.579271 12.950009 5.483266 29 C 6.104364 5.325976 7.232528 14.005821 6.175505 30 C 5.864745 5.297524 6.688166 13.827659 6.123240 31 C 4.876345 4.788329 5.350246 12.582649 5.378706 32 H 2.098565 2.150842 6.344186 9.674577 1.080385 33 H 3.230979 2.148501 6.123948 12.272595 3.147721 34 H 3.130882 4.877379 2.023055 8.196995 4.237148 35 H 5.105588 6.117025 3.321579 10.946898 6.145490 36 H 6.932630 8.954755 3.349820 7.703171 8.239690 37 H 6.911711 9.119125 4.066203 5.637296 8.128207 38 H 8.099700 10.338060 5.836171 3.483491 9.153928 39 H 6.624395 8.674182 4.894678 3.489133 7.477789 40 H 5.118938 7.192564 2.519457 5.651796 6.197601 41 H 4.123085 4.345934 5.001582 10.847171 4.440239 42 H 7.042411 6.034606 8.308230 15.017954 6.986521 43 H 6.661948 5.989370 7.432217 14.714601 6.902754 44 H 3.259392 3.979993 4.039772 10.911120 4.128402 45 H 2.504562 4.191965 2.723080 9.139583 3.742409 46 H 5.560765 6.838817 2.974301 9.622607 6.552440 47 H 6.609014 7.846261 3.468904 10.533246 7.683286 48 H 6.028161 6.827843 4.174229 11.317487 6.888950 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550320 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822709 3.914671 2.549686 1.534522 0.000000 16 C 5.430869 2.956596 2.519849 1.506411 2.483348 17 C 7.213147 4.763338 4.814482 3.913881 4.678566 18 C 6.663069 4.352671 4.273820 3.671172 4.347922 19 C 10.375015 8.932743 8.948890 8.928047 9.261676 20 C 7.379224 5.329545 5.293730 4.938771 5.480239 21 C 8.365625 6.359033 6.528091 6.144455 6.770244 22 C 9.247354 7.439751 7.599399 7.344422 7.884477 23 C 9.247070 7.634385 7.638517 7.541372 7.924503 24 C 8.364058 6.803386 6.618801 6.603729 6.863869 25 C 7.384364 5.606189 5.361125 5.240572 5.553011 26 C 3.205696 2.504699 1.524033 2.531523 3.010242 27 C 3.563765 3.561936 2.535709 3.626290 3.682862 28 C 4.199999 4.691984 3.806509 4.772755 4.695392 29 C 4.524834 5.047553 4.346576 5.123205 5.149156 30 C 4.242789 4.364588 3.842772 4.415540 4.690376 31 C 3.589836 3.090096 2.554055 3.111795 3.649891 32 H 3.129051 4.453272 5.177144 6.603830 7.549708 33 H 1.081621 2.862440 3.524228 4.819365 5.837315 34 H 4.268229 2.617538 1.931584 2.542248 3.114035 35 H 4.899233 2.769259 2.166084 1.093398 2.161027 36 H 8.139360 5.721739 5.872916 4.949940 5.678912 37 H 8.602136 6.501591 6.806672 6.302927 7.046976 38 H 10.085928 8.298527 8.558920 8.276396 8.866782 39 H 8.617425 7.270630 6.970660 7.085673 7.207304 40 H 6.830948 5.126488 4.649486 4.615092 4.773674 41 H 3.850614 3.808926 2.735909 3.877729 3.826517 42 H 5.347977 6.092032 5.429414 6.175789 6.119877 43 H 4.909747 5.041610 4.687472 5.084966 5.407188 44 H 2.750825 1.091679 2.187205 2.820509 4.242217 45 H 3.314891 1.091709 2.179466 2.760032 4.183189 46 H 5.977159 4.191802 2.764449 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787795 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722122 1.400382 22 C 5.972685 4.403888 3.774465 2.455439 2.420775 23 C 6.316260 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456649 2.420234 25 C 4.154307 3.756811 2.486502 3.724372 1.399728 26 C 3.861528 6.237675 5.764882 10.338648 6.787228 27 C 4.890995 7.260247 6.598828 10.626964 7.436416 28 C 6.141498 8.544426 7.948745 11.976803 8.818224 29 C 6.575618 8.973491 8.566964 12.993196 9.585393 30 C 5.852706 8.172989 7.947438 12.766192 9.097029 31 C 4.503404 6.807096 6.584412 11.502308 7.754230 32 H 6.765170 7.987432 7.079938 8.921704 7.171896 33 H 5.695447 7.607684 7.195572 11.282164 8.062641 34 H 2.528596 4.285037 3.268253 7.144371 3.860614 35 H 2.120204 4.255056 4.326944 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817170 2.738426 2.724065 4.589789 2.159493 38 H 6.862802 5.072326 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772194 4.022554 2.682771 4.600786 2.148847 41 H 4.930734 7.192731 6.354897 9.899630 7.007735 42 H 7.641418 10.040517 9.645605 14.019812 10.659512 43 H 6.483966 8.708285 8.626727 13.635176 9.850061 44 H 3.354172 5.081558 4.947950 9.821572 6.066602 45 H 2.562942 3.917243 3.497402 8.054339 4.422367 46 H 2.755919 4.794812 4.180335 8.563338 5.076359 47 H 2.696831 4.495044 4.398513 9.429386 5.584025 48 H 3.437351 5.711746 5.402553 10.237569 6.526035 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043978 9.095305 9.064662 7.974337 6.757390 27 C 8.753698 9.675565 9.449542 8.246397 7.150927 28 C 10.135482 11.061969 10.819596 9.598899 8.523069 29 C 10.860861 11.886318 11.773403 10.611628 9.455952 30 C 10.304112 11.426253 11.474092 10.408326 9.168024 31 C 8.939539 10.082264 10.184391 9.166561 7.897608 32 H 7.961488 8.409827 8.122324 7.342182 6.832970 33 H 9.074363 10.042607 10.102561 9.204834 8.143712 34 H 5.179028 6.061215 5.892629 4.777440 3.602338 35 H 6.795757 8.068047 8.396393 7.547400 6.171040 36 H 2.926237 4.245351 5.259349 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346649 9.153984 8.794084 7.535897 6.541436 42 H 11.940600 12.956675 12.818193 11.637397 10.501587 43 H 11.006196 12.180331 12.314501 11.298475 10.026337 44 H 7.009815 8.170422 8.493579 7.737312 6.503313 45 H 5.354465 6.448471 6.740263 6.029041 4.845158 46 H 6.433733 7.419229 7.289221 6.132050 4.900412 47 H 6.785126 7.937615 8.078457 7.110163 5.798203 48 H 7.830437 8.931649 8.923168 7.811638 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.394087 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489723 6.288519 7.070880 7.125301 33 H 3.023673 3.474716 3.842822 3.850818 3.438835 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739620 4.020371 4.968550 5.018166 4.061896 36 H 7.288567 8.333960 9.611413 10.006657 9.159551 37 H 8.325756 9.173687 10.536576 11.145132 10.464847 38 H 10.067718 10.692664 12.078861 12.871395 12.364751 39 H 8.215991 8.306819 9.612521 10.720250 10.656617 40 H 5.950236 6.228656 7.581868 8.567250 8.372353 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894576 4.944690 4.015157 45 H 3.456323 4.470862 5.686728 6.108037 5.410791 46 H 3.350496 3.703009 4.814115 5.530145 5.300854 47 H 4.011208 4.738131 5.668115 6.001974 5.446017 48 H 2.670071 3.182466 3.949123 4.294566 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992464 4.162024 0.000000 34 H 4.436630 4.862872 4.853634 0.000000 35 H 2.791648 7.124063 4.752214 3.541859 0.000000 36 H 7.798283 8.806819 8.537970 5.323984 5.198299 37 H 9.082771 8.425541 9.243036 5.706022 6.799969 38 H 11.007779 9.174167 10.884100 7.083652 8.937507 39 H 9.486282 7.381287 9.486255 5.055282 8.092460 40 H 7.157349 6.448649 7.553541 2.814664 5.629188 41 H 3.371397 5.128034 4.042763 3.179068 4.515196 42 H 3.388392 7.834748 4.611954 6.934997 6.025919 43 H 2.133654 7.924420 3.976078 6.558098 4.528857 44 H 2.785124 5.162857 2.717449 3.615218 2.595563 45 H 4.093636 4.587896 3.808334 2.507204 3.089910 46 H 4.294049 7.284423 6.152546 2.665258 3.062199 47 H 4.448208 8.523815 6.767987 3.942100 2.518465 48 H 3.120798 7.771671 5.644167 3.757224 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310827 0.000000 38 H 4.712561 2.467076 0.000000 39 H 6.288181 4.957761 4.297555 0.000000 40 H 4.745751 4.295140 4.958357 2.482343 0.000000 41 H 8.269457 8.879647 10.194110 7.491464 5.571786 42 H 11.069007 12.228274 13.945850 11.707562 9.593778 43 H 9.642466 11.080602 13.085194 11.601518 9.275503 44 H 5.970085 7.005075 8.972225 8.267460 6.075587 45 H 4.825270 5.458181 7.269079 6.604308 4.537409 46 H 5.807175 6.869188 8.447702 6.360276 4.012969 47 H 5.387660 6.975014 8.873099 7.526496 5.129253 48 H 6.709967 8.108905 9.924254 8.078641 5.685074 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941258 4.488311 0.000000 45 H 4.550862 7.162899 6.057596 1.779487 0.000000 46 H 3.532087 6.495012 6.137259 4.755937 4.368289 47 H 4.903766 6.924682 6.030559 4.929585 4.843701 48 H 3.521086 5.198982 4.637143 4.447560 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241710089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000020 -0.000015 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2095 288. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000004440 -0.000002172 2 9 -0.000001163 -0.000001873 -0.000000514 3 9 0.000002013 0.000004370 0.000001476 4 8 0.000000751 0.000001043 0.000000531 5 7 -0.000003140 0.000001426 0.000001302 6 7 -0.000002587 0.000001669 0.000001763 7 7 -0.000003975 0.000002592 0.000002549 8 7 0.000000650 -0.000001387 -0.000001020 9 7 0.000001147 0.000001706 0.000000224 10 6 -0.000003892 0.000003881 0.000003160 11 6 -0.000003888 0.000001965 0.000002311 12 6 -0.000001903 -0.000000719 0.000000246 13 6 -0.000000343 0.000000291 0.000000081 14 6 0.000001344 -0.000001498 -0.000000923 15 6 0.000002876 -0.000001141 -0.000001328 16 6 0.000000428 -0.000002327 -0.000001233 17 6 -0.000000058 -0.000003859 -0.000001772 18 6 0.000000467 -0.000002292 -0.000001266 19 6 0.000001383 0.000000771 0.000000556 20 6 0.000000634 -0.000001431 -0.000000833 21 6 -0.000000116 -0.000002278 -0.000001174 22 6 0.000000008 -0.000001380 -0.000000812 23 6 0.000000875 0.000000205 -0.000000261 24 6 0.000001484 0.000001052 -0.000000167 25 6 0.000001517 0.000000173 -0.000000344 26 6 0.000000164 0.000000628 0.000000129 27 6 0.000001202 0.000002121 0.000000730 28 6 0.000000904 0.000002846 0.000001120 29 6 0.000000756 0.000001896 0.000000576 30 6 -0.000000194 0.000000167 0.000000278 31 6 -0.000000537 -0.000000339 -0.000000102 32 1 -0.000004083 0.000004254 0.000003331 33 1 -0.000003489 0.000001424 0.000001698 34 1 0.000000715 0.000000906 0.000000120 35 1 0.000000291 -0.000002473 -0.000001402 36 1 -0.000000243 -0.000004897 -0.000002277 37 1 -0.000000900 -0.000003399 -0.000001395 38 1 -0.000000537 -0.000002047 -0.000000789 39 1 0.000002416 0.000002170 0.000000367 40 1 0.000002069 0.000000785 -0.000000281 41 1 0.000001484 0.000003108 0.000001015 42 1 0.000000686 0.000002313 0.000000974 43 1 -0.000000791 -0.000000603 -0.000000043 44 1 -0.000002715 -0.000001234 0.000000051 45 1 -0.000002201 -0.000000794 0.000000334 46 1 0.000003481 -0.000000173 -0.000001178 47 1 0.000003514 -0.000002347 -0.000002211 48 1 0.000003189 -0.000000828 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004897 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000089 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 8.69D-11 DEPred=-3.49D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.19761917D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584585D-03 Quartic linear search produced a step of -0.88976. Iteration 1 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 -0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 0.00000 -0.00000 2.26127 A6 1.78871 0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 -0.00000 0.00000 0.00000 3.10447 D107 -3.12967 0.00000 0.00000 -0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.828258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964110 7.929947 6.648880 2 9 0 -2.037572 10.789936 2.893226 3 9 0 2.327129 9.578278 -0.075652 4 8 0 1.106926 8.410606 4.411570 5 7 0 1.141257 11.148676 5.065995 6 7 0 2.166200 10.869315 5.895503 7 7 0 2.746627 12.497976 4.439401 8 7 0 -0.478317 7.356336 6.487916 9 7 0 3.707262 4.247030 12.059645 10 6 0 3.101868 11.703100 5.483599 11 6 0 1.508011 12.114915 4.202004 12 6 0 -0.087014 10.386188 5.128828 13 6 0 -0.047947 9.169280 4.169089 14 6 0 -1.327985 8.296891 4.356260 15 6 0 -1.292859 7.067511 3.438573 16 6 0 -1.457405 7.851002 5.789335 17 6 0 -2.195847 7.247669 8.025648 18 6 0 -0.874415 7.014072 7.765972 19 6 0 2.936625 4.718685 11.336195 20 6 0 0.109128 6.433435 8.698341 21 6 0 -0.140614 6.390728 10.075612 22 6 0 0.781065 5.827100 10.943561 23 6 0 1.976451 5.303312 10.438317 24 6 0 2.241962 5.350212 9.066009 25 6 0 1.311253 5.912891 8.205223 26 6 0 0.046132 9.669479 2.732556 27 6 0 1.161509 9.374760 1.949897 28 6 0 1.245190 9.874595 0.659126 29 6 0 0.256629 10.669357 0.100954 30 6 0 -0.860713 10.970363 0.873272 31 6 0 -0.943758 10.468659 2.161022 32 1 0 4.072719 11.744255 5.955812 33 1 0 0.845886 12.498917 3.437782 34 1 0 1.017195 8.018948 5.297465 35 1 0 -2.197833 8.911684 4.109457 36 1 0 -2.752758 7.038238 8.926569 37 1 0 -1.053533 6.817895 10.477054 38 1 0 0.587993 5.796997 12.009902 39 1 0 3.171674 4.944650 8.683181 40 1 0 1.506369 5.947831 7.139672 41 1 0 1.959981 8.766592 2.354903 42 1 0 0.366790 11.039884 -0.911007 43 1 0 -1.666948 11.587384 0.494310 44 1 0 -0.928742 11.038041 4.887279 45 1 0 -0.183394 10.043593 6.160899 46 1 0 -0.398650 6.477189 3.647675 47 1 0 -2.175069 6.444801 3.602900 48 1 0 -1.273705 7.373808 2.390229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810712 0.000000 3 F 8.713986 5.415992 0.000000 4 O 4.670110 4.225452 4.794530 0.000000 5 N 5.451585 3.867114 5.505359 2.815400 0.000000 6 N 5.960499 5.166398 6.111250 3.060943 1.347826 7 N 7.639451 5.310048 5.393174 4.404088 2.188708 8 N 2.556190 5.209864 7.475827 2.817036 4.361963 9 N 9.345987 12.642626 13.326381 9.087914 10.155208 10 C 7.238139 5.827327 6.001697 3.996193 2.079849 11 C 6.595531 4.004950 5.040221 3.731848 1.347073 12 C 4.076930 2.994262 5.793740 2.417204 1.447061 13 C 4.023595 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976450 5.885886 2.438192 3.838432 15 C 3.720611 3.835160 5.635428 2.917121 5.022881 16 C 1.736436 4.166698 7.190568 2.964319 4.260390 17 C 1.717912 6.238146 9.566615 5.032126 5.925679 18 C 2.540383 6.273256 8.849639 4.138603 5.333645 19 C 8.191569 11.527639 12.418429 8.057823 9.158796 20 C 3.985553 7.568803 9.580842 4.825061 6.040921 21 C 4.699342 8.633548 10.922380 6.141468 7.026914 22 C 6.073926 9.868249 11.742432 7.031898 7.936919 23 C 6.757824 10.155975 11.355257 6.836156 7.982962 24 C 6.292911 9.274064 10.072426 5.684903 7.129786 25 C 4.976891 7.950944 9.112626 4.546662 6.107135 26 C 5.236901 2.371300 3.619019 2.351410 2.971912 27 C 6.417840 3.623081 2.345834 2.644316 3.585702 28 C 7.574762 4.074994 1.341006 4.030288 4.588527 29 C 7.794413 3.615893 2.347044 4.940281 5.065959 30 C 6.857555 2.344731 3.605647 4.789938 4.649580 31 C 5.537847 1.354906 4.061305 3.675031 3.639860 32 H 8.034069 6.901146 6.642071 4.721635 3.120891 33 H 6.760378 3.395804 4.802962 4.210783 2.135760 34 H 4.205358 4.773923 5.746114 0.972757 3.140727 35 H 2.828367 2.243376 6.199578 3.356156 4.131419 36 H 2.455134 7.140586 10.644109 6.096374 6.852962 37 H 4.420620 8.617417 11.419641 6.632828 7.269960 38 H 6.775505 10.720859 12.782148 8.052012 8.784328 39 H 7.120268 9.737925 9.944894 5.875602 7.463013 40 H 4.914758 7.351041 8.118787 3.696939 5.610904 41 H 6.586721 4.512665 2.588674 2.254841 3.700629 42 H 8.827145 4.507285 2.583996 5.982535 6.027950 43 H 7.275865 2.555011 4.507107 5.755972 5.383194 44 H 4.111716 2.295061 6.112470 3.357627 2.080643 45 H 3.526756 3.830494 6.738977 2.718772 2.043214 46 H 4.207057 4.674938 5.559657 2.566787 5.119154 47 H 3.479402 4.404855 6.604560 3.910221 5.938443 48 H 4.615503 3.536443 4.889403 3.290619 5.219329 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436829 6.405712 0.000000 9 N 9.177483 11.272492 7.630926 0.000000 10 C 1.319218 1.359549 5.720204 9.960114 0.000000 11 C 2.202878 1.318052 5.640475 11.335027 2.086254 12 C 2.428616 3.600622 3.343687 10.006099 3.468297 13 C 3.282236 4.354644 2.974717 10.029507 4.250824 14 C 4.603908 5.853075 2.480028 10.054712 5.700592 15 C 5.696956 6.841714 3.169446 10.357568 6.707044 16 C 4.717203 6.410193 1.300509 8.887024 5.976546 17 C 6.056509 8.053257 2.307886 7.753946 7.374189 18 C 5.254227 7.365543 1.381110 6.861773 6.557975 19 C 8.247723 10.398040 6.490365 1.157463 9.113849 20 C 5.635999 7.865980 2.466337 5.387514 6.860060 21 C 6.546177 8.797813 3.730684 4.830940 7.734440 22 C 7.268109 9.521980 4.876205 3.507834 8.350130 23 C 7.187040 9.399115 5.083941 2.596179 8.171479 24 C 6.365402 8.529404 4.251001 3.510837 7.343860 25 C 5.534608 7.720431 2.869710 4.834514 6.643798 26 C 3.992309 4.266894 4.441667 11.393043 4.587087 27 C 4.337155 4.297059 5.230362 11.618154 4.655450 28 C 5.409009 4.840136 6.579278 12.950025 5.483267 29 C 6.104363 5.325979 7.232534 14.005837 6.175506 30 C 5.864743 5.297525 6.688172 13.827673 6.123239 31 C 4.876343 4.788328 5.350252 12.582663 5.378703 32 H 2.098565 2.150842 6.344202 9.674644 1.080385 33 H 3.230979 2.148501 6.123967 12.272638 3.147721 34 H 3.130887 4.877386 2.023064 8.197007 4.237154 35 H 5.105592 6.117029 3.321583 10.946901 6.145494 36 H 6.932580 8.954700 3.349821 7.703173 8.239637 37 H 6.911678 9.119089 4.066204 5.637297 8.128171 38 H 8.099693 10.338052 5.836170 3.483492 9.153920 39 H 6.624483 8.674276 4.894676 3.489132 7.477890 40 H 5.119018 7.192643 2.519454 5.651796 6.197687 41 H 4.123084 4.345937 5.001591 10.847187 4.440239 42 H 7.042411 6.034610 8.308236 15.017970 6.986522 43 H 6.661947 5.989370 7.432222 14.714615 6.902752 44 H 3.259394 3.979992 4.039786 10.911151 4.128403 45 H 2.504565 4.191965 2.723099 9.139615 3.742412 46 H 5.560752 6.838821 2.974259 9.622545 6.552433 47 H 6.609007 7.846257 3.468887 10.533212 7.683280 48 H 6.028140 6.827831 4.174205 11.317438 6.888929 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822713 3.914670 2.549685 1.534522 0.000000 16 C 5.430862 2.956587 2.519847 1.506411 2.483348 17 C 7.213106 4.763302 4.814469 3.913881 4.678579 18 C 6.663064 4.352665 4.273820 3.671170 4.347911 19 C 10.375058 8.932770 8.948903 8.928043 9.261639 20 C 7.379237 5.329554 5.293736 4.938768 5.480217 21 C 8.365616 6.359028 6.528089 6.144452 6.770228 22 C 9.247359 7.439755 7.599400 7.344419 7.884454 23 C 9.247105 7.634408 7.638528 7.541368 7.924468 24 C 8.364116 6.803424 6.618821 6.603724 6.863826 25 C 7.384414 5.606223 5.361144 5.240568 5.552972 26 C 3.205702 2.504700 1.524033 2.531523 3.010248 27 C 3.563776 3.561938 2.535709 3.626288 3.682863 28 C 4.200011 4.691986 3.806509 4.772753 4.695396 29 C 4.524843 5.047554 4.346576 5.123205 5.149167 30 C 4.242794 4.364588 3.842772 4.415540 4.690392 31 C 3.589838 3.090095 2.554055 3.111796 3.649906 32 H 3.129051 4.453272 5.177139 6.603824 7.549693 33 H 1.081621 2.862440 3.524235 4.819371 5.837329 34 H 4.268240 2.617545 1.931585 2.542241 3.114011 35 H 4.899238 2.769267 2.166085 1.093398 2.161026 36 H 8.139307 5.721695 5.872901 4.949941 5.678931 37 H 8.602102 6.501568 6.806661 6.302926 7.046970 38 H 10.085920 8.298523 8.558917 8.276393 8.866763 39 H 8.617506 7.270681 6.970687 7.085668 7.207254 40 H 6.831019 5.126537 4.649516 4.615087 4.773625 41 H 3.850626 3.808929 2.735910 3.877727 3.826511 42 H 5.347986 6.092033 5.429414 6.175789 6.119888 43 H 4.909750 5.041609 4.687472 5.084967 5.407206 44 H 2.750822 1.091679 2.187205 2.820511 4.242221 45 H 3.314890 1.091709 2.179466 2.760032 4.183184 46 H 5.977172 4.191802 2.764456 2.162653 1.091702 47 H 6.787798 4.714124 3.502572 2.171483 1.092275 48 H 5.787794 4.240589 2.809012 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724372 1.399728 26 C 3.861526 6.237665 5.764883 10.338661 6.787234 27 C 4.890996 7.260242 6.598831 10.626978 7.436424 28 C 6.141498 8.544421 7.948747 11.976818 8.818231 29 C 6.575616 8.973482 8.566964 12.993211 9.585399 30 C 5.852703 8.172975 7.947436 12.766205 9.097033 31 C 4.503400 6.807080 6.584409 11.502320 7.754234 32 H 6.765162 7.987393 7.079933 8.921764 7.171913 33 H 5.695443 7.607645 7.195567 11.282204 8.062653 34 H 2.528595 4.285032 3.268256 7.144383 3.860622 35 H 2.120205 4.255056 4.326947 9.806612 5.702775 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817170 2.738426 2.724066 4.589789 2.159493 38 H 6.862801 5.072326 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672974 3.405275 40 H 3.772191 4.022553 2.682770 4.600787 2.148847 41 H 4.930736 7.192732 6.354903 9.899646 7.007745 42 H 7.641416 10.040508 9.645606 14.019827 10.659518 43 H 6.483961 8.708267 8.626723 13.635189 9.850064 44 H 3.354163 5.081519 4.947944 9.821601 6.066611 45 H 2.562931 3.917199 3.497395 8.054369 4.422378 46 H 2.755909 4.794811 4.180307 8.563279 5.076316 47 H 2.696839 4.495078 4.398515 9.429355 5.584013 48 H 3.437351 5.711760 5.402541 10.237523 6.526010 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043976 9.095306 9.064673 7.974357 6.757408 27 C 8.753697 9.675568 9.449555 8.246419 7.150948 28 C 10.135482 11.061972 10.819610 9.598921 8.523089 29 C 10.860860 11.886320 11.773415 10.611648 9.455971 30 C 10.304108 11.426254 11.474103 10.408344 9.168040 31 C 8.939535 10.082265 10.184402 9.166578 7.897624 32 H 7.961481 8.409836 8.122373 7.342260 6.833034 33 H 9.074356 10.042612 10.102594 9.204887 8.143758 34 H 5.179026 6.061217 5.892641 4.777461 3.602361 35 H 6.795762 8.068052 8.396396 7.547402 6.171041 36 H 2.926238 4.245352 5.259351 5.274097 4.278193 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393735 2.146863 1.083831 41 H 8.346650 9.153988 8.794098 7.535921 6.541460 42 H 11.940599 12.956678 12.818206 11.637417 10.501605 43 H 11.006192 12.180331 12.314511 11.298491 10.026351 44 H 7.009812 8.170428 8.493602 7.737347 6.503345 45 H 5.354459 6.448477 6.740290 6.029083 4.845197 46 H 6.433695 7.419184 7.289164 6.131987 4.900352 47 H 6.785125 7.937605 8.078430 7.110123 5.798167 48 H 7.830418 8.931622 8.923127 7.811587 6.529199 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489719 6.288516 7.070878 7.125298 33 H 3.023685 3.474735 3.842843 3.850836 3.438847 34 H 3.200933 3.614591 5.000959 5.882759 5.640112 35 H 2.739615 4.020363 4.968540 5.018157 4.061889 36 H 7.288554 8.333954 9.611406 10.006644 9.159532 37 H 8.325746 9.173678 10.536567 11.145122 10.464836 38 H 10.067715 10.692662 12.078859 12.871393 12.364748 39 H 8.216018 8.306850 9.612552 10.720279 10.656642 40 H 5.950263 6.228687 7.581898 8.567276 8.372375 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970374 4.894575 4.944688 4.015154 45 H 3.456324 4.470866 5.686731 6.108038 5.410790 46 H 3.350520 3.703034 4.814146 5.530180 5.300888 47 H 4.011207 4.738126 5.668110 6.001972 5.446018 48 H 2.670068 3.182447 3.949112 4.294572 3.925166 31 32 33 34 35 31 C 0.000000 32 H 6.418148 0.000000 33 H 2.992473 4.162024 0.000000 34 H 4.436631 4.862876 4.853647 0.000000 35 H 2.791643 7.124066 4.752222 3.541857 0.000000 36 H 7.798262 8.806767 8.537918 5.323978 5.198299 37 H 9.082759 8.425504 9.243005 5.706013 6.799975 38 H 11.007776 9.174160 10.884093 7.083650 8.937513 39 H 9.486306 7.381399 9.486330 5.055310 8.092460 40 H 7.157371 6.448738 7.553606 2.814702 5.629187 41 H 3.371398 5.128030 4.042782 3.179070 4.515189 42 H 3.388392 7.834746 4.611971 6.934998 6.025909 43 H 2.133653 7.924417 3.976085 6.558098 4.528851 44 H 2.785121 5.162859 2.717444 3.615224 2.595573 45 H 4.093635 4.587899 3.808333 2.507213 3.089919 46 H 4.294078 7.284410 6.152571 2.665229 3.062199 47 H 4.448210 8.523806 6.767995 3.942086 2.518458 48 H 3.120817 7.771644 5.644181 3.757187 2.484918 36 37 38 39 40 36 H 0.000000 37 H 2.310827 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288183 4.957761 4.297554 0.000000 40 H 4.745751 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879641 10.194109 7.491498 5.571822 42 H 11.068995 12.228263 13.945848 11.707591 9.593804 43 H 9.642443 11.080590 13.085190 11.601542 9.275523 44 H 5.970036 7.005054 8.972223 8.267508 6.075630 45 H 4.825218 5.458156 7.269076 6.604363 4.537463 46 H 5.807179 6.869161 8.447661 6.360205 4.012900 47 H 5.387703 6.975029 8.873096 7.526444 5.129202 48 H 6.709988 8.108899 9.924231 8.078580 5.685018 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941256 4.488307 0.000000 45 H 4.550867 7.162901 6.057594 1.779488 0.000000 46 H 3.532105 6.495048 6.137294 4.755942 4.368279 47 H 4.903759 6.924680 6.030562 4.929586 4.843700 48 H 3.521054 5.198990 4.637172 4.447568 4.747049 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368844 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242351268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000021 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000040 0.000017 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000004521 -0.000002172 2 9 -0.000001252 -0.000001908 -0.000000573 3 9 0.000001881 0.000004395 0.000001574 4 8 0.000000645 0.000001177 0.000000476 5 7 -0.000002890 0.000001038 0.000001492 6 7 -0.000003023 0.000001990 0.000001873 7 7 -0.000004290 0.000003267 0.000002920 8 7 0.000000731 -0.000001182 -0.000001069 9 7 0.000001207 0.000001657 0.000000300 10 6 -0.000003792 0.000003298 0.000002714 11 6 -0.000003329 0.000001872 0.000001900 12 6 -0.000002025 -0.000000282 0.000000431 13 6 0.000000040 0.000000008 0.000000020 14 6 0.000000939 -0.000001657 -0.000001035 15 6 0.000002832 -0.000001220 -0.000001427 16 6 0.000000553 -0.000002314 -0.000001270 17 6 -0.000000067 -0.000003891 -0.000001871 18 6 0.000000471 -0.000002245 -0.000001226 19 6 0.000001271 0.000000891 0.000000403 20 6 0.000000616 -0.000001422 -0.000000869 21 6 -0.000000128 -0.000002274 -0.000001002 22 6 -0.000000112 -0.000001323 -0.000000749 23 6 0.000000960 0.000000147 -0.000000281 24 6 0.000001590 0.000000986 -0.000000148 25 6 0.000001583 0.000000172 -0.000000388 26 6 0.000000275 0.000000638 0.000000262 27 6 0.000001029 0.000002205 0.000000799 28 6 0.000001280 0.000002760 0.000000977 29 6 0.000000548 0.000001882 0.000000700 30 6 -0.000000229 0.000000215 0.000000222 31 6 -0.000000404 -0.000000345 -0.000000057 32 1 -0.000004126 0.000004275 0.000003315 33 1 -0.000003553 0.000001320 0.000001689 34 1 0.000000806 0.000000935 0.000000154 35 1 0.000000358 -0.000002415 -0.000001285 36 1 -0.000000237 -0.000004920 -0.000002308 37 1 -0.000000873 -0.000003439 -0.000001395 38 1 -0.000000548 -0.000002049 -0.000000780 39 1 0.000002419 0.000002173 0.000000344 40 1 0.000002077 0.000000767 -0.000000261 41 1 0.000001515 0.000003052 0.000001052 42 1 0.000000710 0.000002328 0.000000936 43 1 -0.000000772 -0.000000586 -0.000000051 44 1 -0.000002685 -0.000001288 0.000000194 45 1 -0.000002186 -0.000000879 0.000000261 46 1 0.000003454 -0.000000156 -0.000001225 47 1 0.000003569 -0.000002319 -0.000002162 48 1 0.000003119 -0.000000814 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000051 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.50D-11 DEPred=-7.83D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.36032528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 -0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 -0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 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2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16887 -0.00000 0.00000 -0.00001 -0.00001 1.16886 D6 -0.95555 -0.00000 0.00000 -0.00001 -0.00001 -0.95556 D7 -3.05164 -0.00000 0.00000 -0.00001 -0.00001 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00001 0.00001 3.07891 D10 -0.01013 -0.00000 0.00000 -0.00000 -0.00000 -0.01013 D11 3.13684 -0.00000 0.00000 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0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.305404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964125 7.929914 6.648872 2 9 0 -2.037570 10.789938 2.893227 3 9 0 2.327138 9.578277 -0.075642 4 8 0 1.106917 8.410592 4.411569 5 7 0 1.141264 11.148665 5.065996 6 7 0 2.166208 10.869301 5.895502 7 7 0 2.746633 12.497968 4.439405 8 7 0 -0.478323 7.356339 6.487916 9 7 0 3.707280 4.247062 12.059644 10 6 0 3.101876 11.703087 5.483599 11 6 0 1.508018 12.114906 4.202007 12 6 0 -0.087010 10.386182 5.128832 13 6 0 -0.047951 9.169274 4.169092 14 6 0 -1.327995 8.296894 4.356260 15 6 0 -1.292884 7.067521 3.438564 16 6 0 -1.457415 7.850995 5.789333 17 6 0 -2.195858 7.247640 8.025641 18 6 0 -0.874422 7.014064 7.765969 19 6 0 2.936637 4.718712 11.336195 20 6 0 0.109126 6.433436 8.698339 21 6 0 -0.140615 6.390730 10.075610 22 6 0 0.781069 5.827110 10.943559 23 6 0 1.976459 5.303331 10.438316 24 6 0 2.241969 5.350231 9.066008 25 6 0 1.311256 5.912901 8.205221 26 6 0 0.046132 9.669475 2.732559 27 6 0 1.161511 9.374756 1.949902 28 6 0 1.245197 9.874595 0.659134 29 6 0 0.256640 10.669361 0.100961 30 6 0 -0.860703 10.970367 0.873277 31 6 0 -0.943755 10.468659 2.161025 32 1 0 4.072728 11.744241 5.955812 33 1 0 0.845892 12.498910 3.437786 34 1 0 1.017190 8.018940 5.297467 35 1 0 -2.197840 8.911696 4.109466 36 1 0 -2.752769 7.038197 8.926558 37 1 0 -1.053537 6.817891 10.477051 38 1 0 0.587997 5.797007 12.009901 39 1 0 3.171684 4.944675 8.683180 40 1 0 1.506371 5.947841 7.139670 41 1 0 1.959980 8.766585 2.354910 42 1 0 0.366805 11.039890 -0.910998 43 1 0 -1.666936 11.587391 0.494314 44 1 0 -0.928735 11.038039 4.887284 45 1 0 -0.183390 10.043587 6.160902 46 1 0 -0.398673 6.477197 3.647649 47 1 0 -2.175092 6.444811 3.602898 48 1 0 -1.273744 7.373826 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713992 5.415992 0.000000 4 O 4.670113 4.225452 4.794527 0.000000 5 N 5.451612 3.867117 5.505348 2.815404 0.000000 6 N 5.960527 5.166402 6.111235 3.060948 1.347826 7 N 7.639477 5.310050 5.393164 4.404099 2.188708 8 N 2.556190 5.209860 7.475822 2.817029 4.361956 9 N 9.345987 12.642615 13.326358 9.087899 10.155179 10 C 7.238166 5.827329 6.001683 3.996202 2.079849 11 C 6.595556 4.004952 5.040211 3.731855 1.347073 12 C 4.076955 2.994267 5.793735 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976446 5.885890 2.438192 3.838432 15 C 3.720598 3.835145 5.635432 2.917126 5.022882 16 C 1.736436 4.166701 7.190569 2.964318 4.260396 17 C 1.717912 6.238157 9.566616 5.032126 5.925696 18 C 2.540383 6.273257 8.849634 4.138598 5.333645 19 C 8.191569 11.527629 12.418409 8.057810 9.158770 20 C 3.985553 7.568800 9.580832 4.825052 6.040911 21 C 4.699343 8.633545 10.922370 6.141461 7.026905 22 C 6.073927 9.868244 11.742418 7.031888 7.936903 23 C 6.757824 10.155967 11.355239 6.836143 7.982939 24 C 6.292910 9.274055 10.072408 5.684889 7.129761 25 C 4.976891 7.950937 9.112611 4.546648 6.107115 26 C 5.236910 2.371300 3.619019 2.351409 2.971909 27 C 6.417846 3.623081 2.345834 2.644313 3.585694 28 C 7.574770 4.074995 1.341005 4.030285 4.588517 29 C 7.794424 3.615893 2.347043 4.940279 5.065951 30 C 6.857568 2.344731 3.605647 4.789936 4.649576 31 C 5.537860 1.354906 4.061304 3.675030 3.639858 32 H 8.034097 6.901149 6.642057 4.721646 3.120891 33 H 6.760401 3.395804 4.802954 4.210787 2.135760 34 H 4.205364 4.773925 5.746111 0.972757 3.140724 35 H 2.828369 2.243372 6.199587 3.356157 4.131416 36 H 2.455134 7.140600 10.644110 6.096374 6.852984 37 H 4.420622 8.617417 11.419634 6.632822 7.269958 38 H 6.775506 10.720854 12.782134 8.052003 8.784314 39 H 7.120268 9.737915 9.944873 5.875586 7.462983 40 H 4.914756 7.351034 8.118772 3.696923 5.610882 41 H 6.586724 4.512665 2.588674 2.254838 3.700619 42 H 8.827156 4.507285 2.583996 5.982533 6.027941 43 H 7.275879 2.555011 4.507107 5.755971 5.383191 44 H 4.111744 2.295068 6.112467 3.357627 2.080643 45 H 3.526785 3.830500 6.738972 2.718774 2.043215 46 H 4.207051 4.674920 5.559644 2.566786 5.119153 47 H 3.479377 4.404847 6.604570 3.910221 5.938444 48 H 4.615488 3.536420 4.889421 3.290634 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405707 0.000000 9 N 9.177450 11.272458 7.630925 0.000000 10 C 1.319218 1.359549 5.720200 9.960079 0.000000 11 C 2.202878 1.318052 5.640469 11.334997 2.086254 12 C 2.428617 3.600622 3.343678 10.006077 3.468298 13 C 3.282237 4.354649 2.974710 10.029493 4.250828 14 C 4.603911 5.853079 2.480028 10.054712 5.700596 15 C 5.696963 6.841720 3.169459 10.357588 6.707052 16 C 4.717212 6.410201 1.300509 8.887024 5.976555 17 C 6.056529 8.053275 2.307886 7.753946 7.374209 18 C 5.254230 7.365546 1.381110 6.861773 6.557979 19 C 8.247694 10.398011 6.490365 1.157463 9.113818 20 C 5.635989 7.865971 2.466337 5.387514 6.860052 21 C 6.546170 8.797804 3.730683 4.830941 7.734432 22 C 7.268093 9.521964 4.876204 3.507835 8.350114 23 C 7.187015 9.399090 5.083941 2.596179 8.171454 24 C 6.365374 8.529378 4.251002 3.510836 7.343832 25 C 5.534586 7.720413 2.869711 4.834514 6.643778 26 C 3.992306 4.266895 4.441661 11.393027 4.587087 27 C 4.337146 4.297056 5.230356 11.618134 4.655444 28 C 5.408997 4.840129 6.579273 12.950004 5.483257 29 C 6.104353 5.325971 7.232529 14.005818 6.175496 30 C 5.864738 5.297519 6.688167 13.827657 6.123233 31 C 4.876341 4.788326 5.350248 12.582649 5.378702 32 H 2.098565 2.150842 6.344201 9.674606 1.080385 33 H 3.230979 2.148501 6.123959 12.272610 3.147721 34 H 3.130885 4.877390 2.023059 8.196992 4.237156 35 H 5.105591 6.117027 3.321580 10.946897 6.145493 36 H 6.932604 8.954723 3.349821 7.703174 8.239662 37 H 6.911677 9.119087 4.066202 5.637298 8.128171 38 H 8.099678 10.338036 5.836169 3.483493 9.153905 39 H 6.624449 8.674245 4.894677 3.489130 7.477856 40 H 5.118995 7.192624 2.519456 5.651795 6.197666 41 H 4.123073 4.345935 5.001585 10.847165 4.440232 42 H 7.042400 6.034599 8.308232 15.017950 6.986510 43 H 6.661942 5.989364 7.432218 14.714600 6.902747 44 H 3.259394 3.979990 4.039778 10.911129 4.128402 45 H 2.504566 4.191965 2.723091 9.139593 3.742412 46 H 5.560759 6.838824 2.974281 9.622578 6.552441 47 H 6.609012 7.846263 3.468895 10.533230 7.683287 48 H 6.028151 6.827841 4.174218 11.317463 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550320 0.000000 14 C 4.758569 2.549909 1.560318 0.000000 15 C 5.822713 3.914671 2.549686 1.534522 0.000000 16 C 5.430868 2.956593 2.519848 1.506411 2.483348 17 C 7.213123 4.763316 4.814473 3.913882 4.678576 18 C 6.663065 4.352664 4.273817 3.671170 4.347919 19 C 10.375031 8.932749 8.948891 8.928044 9.261659 20 C 7.379227 5.329545 5.293729 4.938769 5.480230 21 C 8.365608 6.359019 6.528082 6.144452 6.770240 22 C 9.247343 7.439741 7.599391 7.344418 7.884469 23 C 9.247083 7.634389 7.638516 7.541368 7.924487 24 C 8.364091 6.803404 6.618808 6.603725 6.863847 25 C 7.384395 5.606207 5.361133 5.240569 5.552991 26 C 3.205701 2.504699 1.524033 2.531524 3.010245 27 C 3.563771 3.561935 2.535709 3.626291 3.682866 28 C 4.200002 4.691982 3.806509 4.772756 4.695397 29 C 4.524834 5.047551 4.346576 5.123207 5.149163 30 C 4.242789 4.364587 3.842772 4.415540 4.690382 31 C 3.589836 3.090096 2.554055 3.111795 3.649896 32 H 3.129051 4.453273 5.177143 6.603830 7.549705 33 H 1.081621 2.862440 3.524235 4.819369 5.837324 34 H 4.268240 2.617542 1.931586 2.542247 3.114026 35 H 4.899235 2.769263 2.166085 1.093398 2.161026 36 H 8.139328 5.721713 5.872906 4.949942 5.678927 37 H 8.602099 6.501563 6.806656 6.302924 7.046978 38 H 10.085905 8.298510 8.558908 8.276392 8.866777 39 H 8.617477 7.270658 6.970673 7.085670 7.207277 40 H 6.831000 5.126520 4.649504 4.615090 4.773646 41 H 3.850621 3.808924 2.735909 3.877730 3.826519 42 H 5.347976 6.092030 5.429414 6.175791 6.119884 43 H 4.909745 5.041609 4.687472 5.084966 5.407194 44 H 2.750821 1.091679 2.187204 2.820509 4.242217 45 H 3.314889 1.091709 2.179467 2.760034 4.183189 46 H 5.977169 4.191802 2.764451 2.162653 1.091702 47 H 6.787799 4.714124 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809018 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764880 10.338647 6.787226 27 C 4.890996 7.260244 6.598826 10.626961 7.436415 28 C 6.141499 8.544423 7.948743 11.976800 8.818222 29 C 6.575618 8.973487 8.566962 12.993194 9.585391 30 C 5.852705 8.172982 7.947435 12.766191 9.097027 31 C 4.503403 6.807088 6.584408 11.502308 7.754228 32 H 6.765172 7.987414 7.079939 8.921731 7.171906 33 H 5.695446 7.607660 7.195567 11.282179 8.062643 34 H 2.528598 4.285034 3.268252 7.144370 3.860613 35 H 2.120205 4.255057 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599675 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877628 4.636229 2.672974 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354897 9.899627 7.007733 42 H 7.641418 10.040514 9.645604 14.019810 10.659511 43 H 6.483963 8.708276 8.626724 13.635176 9.850059 44 H 3.354168 5.081535 4.947944 9.821580 6.066602 45 H 2.562940 3.917218 3.497395 8.054348 4.422368 46 H 2.755915 4.794817 4.180325 8.563311 5.076341 47 H 2.696834 4.495066 4.398516 9.429373 5.584021 48 H 3.437351 5.711756 5.402549 10.237547 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095296 9.064660 7.974343 6.757397 27 C 8.753688 9.675556 9.449540 8.246402 7.150935 28 C 10.135473 11.061960 10.819594 9.598904 8.523075 29 C 10.860853 11.886310 11.773401 10.611633 9.455959 30 C 10.304103 11.426246 11.474091 10.408331 9.168030 31 C 8.939530 10.082257 10.184391 9.166566 7.897614 32 H 7.961474 8.409820 8.122347 7.342232 6.833015 33 H 9.074346 10.042596 10.102572 9.204864 8.143740 34 H 5.179019 6.061207 5.892628 4.777447 3.602348 35 H 6.795757 8.068047 8.396393 7.547400 6.171039 36 H 2.926241 4.245354 5.259351 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346639 9.153973 8.794080 7.535903 6.541444 42 H 11.940591 12.956667 12.818191 11.637402 10.501593 43 H 11.006188 12.180323 12.314500 11.298480 10.026342 44 H 7.009803 8.170414 8.493585 7.737329 6.503329 45 H 5.354450 6.448462 6.740270 6.029063 4.845180 46 H 6.433720 7.419212 7.289196 6.132019 4.900382 47 H 6.785132 7.937615 8.078446 7.110141 5.798183 48 H 7.830431 8.931638 8.923149 7.811613 6.529222 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489714 6.288506 7.070868 7.125292 33 H 3.023683 3.474731 3.842835 3.850827 3.438840 34 H 3.200932 3.614588 5.000957 5.882758 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288560 8.333956 9.611410 10.006651 9.159542 37 H 8.325741 9.173672 10.536561 11.145117 10.464833 38 H 10.067705 10.692650 12.078847 12.871382 12.364739 39 H 8.216003 8.306831 9.612533 10.720261 10.656627 40 H 5.950251 6.228672 7.581884 8.567264 8.372365 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470862 5.686728 6.108036 5.410791 46 H 3.350505 3.703021 4.814130 5.530160 5.300867 47 H 4.011208 4.738132 5.668117 6.001976 5.446018 48 H 2.670070 3.182462 3.949123 4.294572 3.925154 31 32 33 34 35 31 C 0.000000 32 H 6.418147 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862879 4.853646 0.000000 35 H 2.791646 7.124066 4.752217 3.541860 0.000000 36 H 7.798272 8.806793 8.537937 5.323979 5.198300 37 H 9.082756 8.425505 9.243001 5.706008 6.799970 38 H 11.007768 9.174145 10.884078 7.083641 8.937508 39 H 9.486293 7.381363 9.486302 5.055295 8.092459 40 H 7.157362 6.448718 7.553587 2.814687 5.629187 41 H 3.371398 5.128024 4.042778 3.179067 4.515195 42 H 3.388392 7.834734 4.611961 6.934996 6.025917 43 H 2.133653 7.924412 3.976079 6.558098 4.528855 44 H 2.785123 5.162858 2.717442 3.615222 2.595566 45 H 4.093637 4.587900 3.808332 2.507211 3.089915 46 H 4.294058 7.284421 6.152562 2.665247 3.062199 47 H 4.448208 8.523815 6.767993 3.942095 2.518462 48 H 3.120804 7.771661 5.644177 3.757210 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879632 10.194095 7.491477 5.571805 42 H 11.069002 12.228259 13.945837 11.707572 9.593792 43 H 9.642455 11.080588 13.085183 11.601528 9.275514 44 H 5.970056 7.005049 8.972210 8.267487 6.075615 45 H 4.825239 5.458151 7.269062 6.604340 4.537446 46 H 5.807183 6.869182 8.447688 6.360240 4.012932 47 H 5.387687 6.975031 8.873105 7.526466 5.129221 48 H 6.709982 8.108906 9.924246 8.078609 5.685045 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462857 5.941255 4.488309 0.000000 45 H 4.550861 7.162898 6.057595 1.779488 0.000000 46 H 3.532098 6.495028 6.137271 4.755937 4.368286 47 H 4.903768 6.924685 6.030560 4.929584 4.843702 48 H 3.521079 5.198989 4.637154 4.447562 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2244815828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000035 -0.000008 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1377. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2202 1158. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 -0.000004339 -0.000002169 2 9 -0.000001139 -0.000001902 -0.000000546 3 9 0.000002024 0.000004334 0.000001486 4 8 0.000000815 0.000001339 0.000000436 5 7 -0.000002916 0.000001114 0.000001223 6 7 -0.000002972 0.000002071 0.000002102 7 7 -0.000003994 0.000003017 0.000002674 8 7 0.000000837 -0.000001401 -0.000000845 9 7 0.000001237 0.000001603 0.000000489 10 6 -0.000003831 0.000003391 0.000002803 11 6 -0.000003696 0.000001973 0.000002113 12 6 -0.000002054 -0.000000569 0.000000299 13 6 -0.000000112 -0.000000066 -0.000000005 14 6 0.000000916 -0.000001635 -0.000001020 15 6 0.000002847 -0.000001158 -0.000001526 16 6 0.000000585 -0.000002049 -0.000001255 17 6 0.000000085 -0.000003835 -0.000001930 18 6 0.000000441 -0.000002382 -0.000001207 19 6 0.000001051 0.000001039 -0.000000054 20 6 0.000000625 -0.000001436 -0.000000893 21 6 -0.000000129 -0.000002168 -0.000001084 22 6 0.000000190 -0.000001562 -0.000000720 23 6 0.000000885 0.000000168 -0.000000147 24 6 0.000001714 0.000000946 0.000000083 25 6 0.000001482 0.000000151 -0.000000351 26 6 0.000000169 0.000000625 0.000000176 27 6 0.000001061 0.000002284 0.000000753 28 6 0.000001063 0.000002873 0.000001083 29 6 0.000000592 0.000001791 0.000000707 30 6 -0.000000266 0.000000230 0.000000171 31 6 -0.000000428 -0.000000303 -0.000000011 32 1 -0.000004113 0.000004242 0.000003334 33 1 -0.000003540 0.000001356 0.000001760 34 1 0.000000587 0.000000872 0.000000277 35 1 0.000000408 -0.000002476 -0.000001329 36 1 -0.000000252 -0.000004890 -0.000002295 37 1 -0.000000908 -0.000003439 -0.000001435 38 1 -0.000000561 -0.000002052 -0.000000877 39 1 0.000002338 0.000002218 0.000000365 40 1 0.000002082 0.000000793 -0.000000257 41 1 0.000001501 0.000003063 0.000001001 42 1 0.000000691 0.000002329 0.000000920 43 1 -0.000000759 -0.000000602 -0.000000067 44 1 -0.000002662 -0.000001280 0.000000180 45 1 -0.000002178 -0.000000892 0.000000254 46 1 0.000003526 -0.000000247 -0.000001146 47 1 0.000003558 -0.000002324 -0.000002213 48 1 0.000003133 -0.000000815 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004890 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000062 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.64D-11 DEPred=-1.31D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.44472365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -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 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.304920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964108 7.929953 6.648885 2 9 0 -2.037573 10.789930 2.893219 3 9 0 2.327138 9.578274 -0.075647 4 8 0 1.106925 8.410608 4.411575 5 7 0 1.141252 11.148683 5.065994 6 7 0 2.166194 10.869327 5.895506 7 7 0 2.746618 12.497988 4.439403 8 7 0 -0.478317 7.356337 6.487917 9 7 0 3.707260 4.247010 12.059637 10 6 0 3.101859 11.703115 5.483603 11 6 0 1.508004 12.114922 4.202004 12 6 0 -0.087017 10.386191 5.128827 13 6 0 -0.047947 9.169281 4.169091 14 6 0 -1.327985 8.296893 4.356261 15 6 0 -1.292862 7.067513 3.438575 16 6 0 -1.457405 7.851005 5.789337 17 6 0 -2.195844 7.247677 8.025653 18 6 0 -0.874413 7.014076 7.765974 19 6 0 2.936624 4.718671 11.336189 20 6 0 0.109130 6.433436 8.698341 21 6 0 -0.140607 6.390734 10.075613 22 6 0 0.781070 5.827101 10.943559 23 6 0 1.976452 5.303304 10.438313 24 6 0 2.241958 5.350200 9.066005 25 6 0 1.311250 5.912883 8.205220 26 6 0 0.046135 9.669476 2.732556 27 6 0 1.161514 9.374758 1.949900 28 6 0 1.245197 9.874591 0.659128 29 6 0 0.256636 10.669349 0.100952 30 6 0 -0.860709 10.970353 0.873267 31 6 0 -0.943757 10.468652 2.161018 32 1 0 4.072710 11.744275 5.955818 33 1 0 0.845880 12.498922 3.437780 34 1 0 1.017193 8.018952 5.297471 35 1 0 -2.197833 8.911687 4.109459 36 1 0 -2.752753 7.038248 8.926576 37 1 0 -1.053522 6.817907 10.477057 38 1 0 0.588001 5.797000 12.009901 39 1 0 3.171666 4.944631 8.683174 40 1 0 1.506363 5.947820 7.139668 41 1 0 1.959987 8.766594 2.354910 42 1 0 0.366798 11.039872 -0.911010 43 1 0 -1.666945 11.587371 0.494301 44 1 0 -0.928746 11.038042 4.887276 45 1 0 -0.183397 10.043598 6.160898 46 1 0 -0.398648 6.477196 3.647668 47 1 0 -2.175067 6.444799 3.602909 48 1 0 -1.273718 7.373810 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810714 0.000000 3 F 8.713987 5.415992 0.000000 4 O 4.670107 4.225452 4.794531 0.000000 5 N 5.451582 3.867116 5.505359 2.815403 0.000000 6 N 5.960496 5.166400 6.111251 3.060948 1.347826 7 N 7.639447 5.310050 5.393177 4.404094 2.188708 8 N 2.556190 5.209865 7.475824 2.817032 4.361967 9 N 9.345987 12.642631 13.326373 9.087911 10.155221 10 C 7.238135 5.827329 6.001700 3.996199 2.079849 11 C 6.595528 4.004952 5.040224 3.731853 1.347073 12 C 4.076927 2.994264 5.793740 2.417204 1.447061 13 C 4.023595 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976448 5.885888 2.438192 3.838432 15 C 3.720613 3.835152 5.635430 2.917124 5.022883 16 C 1.736436 4.166699 7.190568 2.964317 4.260390 17 C 1.717912 6.238148 9.566614 5.032122 5.925676 18 C 2.540383 6.273257 8.849636 4.138598 5.333645 19 C 8.191568 11.527644 12.418422 8.057821 9.158808 20 C 3.985552 7.568806 9.580836 4.825056 6.040925 21 C 4.699342 8.633550 10.922374 6.141461 7.026914 22 C 6.073926 9.868252 11.742424 7.031892 7.936922 23 C 6.757824 10.155979 11.355250 6.836153 7.982971 24 C 6.292910 9.274068 10.072420 5.684902 7.129799 25 C 4.976891 7.950947 9.112621 4.546660 6.107146 26 C 5.236901 2.371300 3.619019 2.351411 2.971914 27 C 6.417841 3.623081 2.345834 2.644317 3.585703 28 C 7.574764 4.074994 1.341006 4.030288 4.588527 29 C 7.794415 3.615893 2.347043 4.940281 5.065960 30 C 6.857557 2.344731 3.605647 4.789938 4.649582 31 C 5.537849 1.354906 4.061304 3.675031 3.639862 32 H 8.034066 6.901148 6.642074 4.721642 3.120891 33 H 6.760376 3.395806 4.802965 4.210788 2.135760 34 H 4.205354 4.773923 5.746115 0.972757 3.140730 35 H 2.828367 2.243373 6.199582 3.356156 4.131416 36 H 2.455134 7.140588 10.644108 6.096369 6.852958 37 H 4.420620 8.617419 11.419634 6.632819 7.269955 38 H 6.775505 10.720862 12.782140 8.052005 8.784329 39 H 7.120267 9.737930 9.944889 5.875603 7.463031 40 H 4.914757 7.351044 8.118783 3.696940 5.610918 41 H 6.586721 4.512665 2.588674 2.254842 3.700628 42 H 8.827148 4.507285 2.583996 5.982535 6.027951 43 H 7.275867 2.555011 4.507107 5.755972 5.383196 44 H 4.111713 2.295064 6.112471 3.357627 2.080643 45 H 3.526752 3.830497 6.738976 2.718771 2.043214 46 H 4.207064 4.674927 5.559647 2.566786 5.119153 47 H 3.479402 4.404853 6.604566 3.910220 5.938444 48 H 4.615501 3.536431 4.889414 3.290630 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436833 6.405715 0.000000 9 N 9.177498 11.272508 7.630926 0.000000 10 C 1.319218 1.359549 5.720209 9.960132 0.000000 11 C 2.202878 1.318052 5.640479 11.335041 2.086254 12 C 2.428617 3.600622 3.343689 10.006109 3.468298 13 C 3.282238 4.354647 2.974717 10.029509 4.250828 14 C 4.603910 5.853076 2.480027 10.054712 5.700594 15 C 5.696962 6.841718 3.169446 10.357566 6.707050 16 C 4.717204 6.410194 1.300509 8.887024 5.976547 17 C 6.056505 8.053253 2.307887 7.753945 7.374185 18 C 5.254228 7.365544 1.381110 6.861773 6.557976 19 C 8.247737 10.398055 6.490366 1.157463 9.113865 20 C 5.636003 7.865983 2.466337 5.387514 6.860065 21 C 6.546176 8.797812 3.730684 4.830940 7.734438 22 C 7.268112 9.521983 4.876205 3.507834 8.350133 23 C 7.187052 9.399126 5.083942 2.596179 8.171492 24 C 6.365419 8.529420 4.251002 3.510837 7.343879 25 C 5.534622 7.720444 2.869711 4.834514 6.643814 26 C 3.992312 4.266898 4.441666 11.393043 4.587091 27 C 4.337157 4.297062 5.230360 11.618150 4.655453 28 C 5.409010 4.840140 6.579276 12.950020 5.483270 29 C 6.104365 5.325982 7.232532 14.005834 6.175509 30 C 5.864745 5.297528 6.688171 13.827674 6.123242 31 C 4.876345 4.788330 5.350252 12.582665 5.378706 32 H 2.098565 2.150842 6.344208 9.674665 1.080385 33 H 3.230979 2.148501 6.123970 12.272651 3.147721 34 H 3.130892 4.877392 2.023060 8.197005 4.237161 35 H 5.105590 6.117026 3.321582 10.946902 6.145493 36 H 6.932575 8.954695 3.349821 7.703172 8.239632 37 H 6.911670 9.119082 4.066203 5.637297 8.128163 38 H 8.099693 10.338052 5.836170 3.483492 9.153920 39 H 6.624507 8.674299 4.894676 3.489131 7.477917 40 H 5.119038 7.192661 2.519455 5.651796 6.197708 41 H 4.123085 4.345941 5.001589 10.847180 4.440242 42 H 7.042412 6.034613 8.308235 15.017967 6.986524 43 H 6.661949 5.989373 7.432221 14.714617 6.902755 44 H 3.259394 3.979992 4.039788 10.911161 4.128403 45 H 2.504564 4.191965 2.723103 9.139626 3.742411 46 H 5.560756 6.838822 2.974264 9.622548 6.552438 47 H 6.609010 7.846261 3.468881 10.533200 7.683284 48 H 6.028150 6.827840 4.174207 11.317440 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822715 3.914669 2.549685 1.534522 0.000000 16 C 5.430863 2.956587 2.519846 1.506410 2.483349 17 C 7.213103 4.763300 4.814468 3.913881 4.678581 18 C 6.663065 4.352666 4.273819 3.671169 4.347912 19 C 10.375070 8.932779 8.948905 8.928043 9.261637 20 C 7.379240 5.329557 5.293735 4.938768 5.480217 21 C 8.365616 6.359028 6.528087 6.144452 6.770229 22 C 9.247362 7.439758 7.599399 7.344418 7.884454 23 C 9.247115 7.634415 7.638529 7.541368 7.924467 24 C 8.364129 6.803433 6.618823 6.603724 6.863824 25 C 7.384425 5.606231 5.361146 5.240567 5.552970 26 C 3.205706 2.504701 1.524034 2.531523 3.010247 27 C 3.563780 3.561938 2.535710 3.626289 3.682864 28 C 4.200015 4.691986 3.806510 4.772755 4.695396 29 C 4.524847 5.047554 4.346576 5.123205 5.149164 30 C 4.242798 4.364589 3.842772 4.415539 4.690386 31 C 3.589842 3.090096 2.554055 3.111795 3.649900 32 H 3.129051 4.453273 5.177142 6.603827 7.549701 33 H 1.081621 2.862441 3.524237 4.819372 5.837329 34 H 4.268245 2.617545 1.931586 2.542241 3.114015 35 H 4.899236 2.769263 2.166084 1.093398 2.161026 36 H 8.139303 5.721692 5.872899 4.949942 5.678934 37 H 8.602097 6.501565 6.806657 6.302925 7.046972 38 H 10.085921 8.298525 8.558915 8.276392 8.866763 39 H 8.617525 7.270693 6.970691 7.085668 7.207251 40 H 6.831034 5.126547 4.649519 4.615087 4.773622 41 H 3.850630 3.808928 2.735910 3.877729 3.826516 42 H 5.347990 6.092033 5.429415 6.175789 6.119885 43 H 4.909753 5.041610 4.687471 5.084966 5.407199 44 H 2.750822 1.091680 2.187204 2.820508 4.242218 45 H 3.314889 1.091709 2.179466 2.760031 4.183185 46 H 5.977171 4.191800 2.764452 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171483 1.092275 48 H 5.787802 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026662 2.502291 3.722123 1.400382 22 C 5.972685 4.403888 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724373 1.399728 26 C 3.861526 6.237664 5.764881 10.338661 6.787232 27 C 4.890996 7.260241 6.598828 10.626974 7.436420 28 C 6.141498 8.544420 7.948745 11.976814 8.818227 29 C 6.575616 8.973482 8.566963 12.993209 9.585396 30 C 5.852703 8.172976 7.947435 12.766206 9.097032 31 C 4.503401 6.807081 6.584409 11.502322 7.754234 32 H 6.765164 7.987389 7.079935 8.921782 7.171918 33 H 5.695443 7.607643 7.195569 11.282215 8.062656 34 H 2.528592 4.285027 3.268250 7.144382 3.860616 35 H 2.120205 4.255057 4.326946 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817170 2.738427 2.724065 4.589790 2.159493 38 H 6.862801 5.072326 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672974 3.405275 40 H 3.772191 4.022553 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354900 9.899640 7.007739 42 H 7.641416 10.040509 9.645604 14.019824 10.659515 43 H 6.483961 8.708268 8.626723 13.635190 9.850064 44 H 3.354161 5.081517 4.947945 9.821610 6.066614 45 H 2.562931 3.917196 3.497396 8.054379 4.422382 46 H 2.755914 4.794820 4.180315 8.563282 5.076322 47 H 2.696836 4.495076 4.398510 9.429344 5.584005 48 H 3.437352 5.711761 5.402543 10.237525 6.526012 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095304 9.064672 7.974356 6.757408 27 C 8.753692 9.675563 9.449551 8.246416 7.150945 28 C 10.135477 11.061967 10.819605 9.598917 8.523085 29 C 10.860857 11.886317 11.773413 10.611646 9.455968 30 C 10.304107 11.426254 11.474103 10.408344 9.168039 31 C 8.939535 10.082265 10.184403 9.166579 7.897624 32 H 7.961479 8.409839 8.122387 7.342282 6.833052 33 H 9.074356 10.042615 10.102602 9.204899 8.143768 34 H 5.179019 6.061211 5.892638 4.777461 3.602360 35 H 6.795761 8.068052 8.396396 7.547402 6.171041 36 H 2.926238 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346643 9.153980 8.794092 7.535917 6.541456 42 H 11.940596 12.956674 12.818203 11.637414 10.501602 43 H 11.006193 12.180332 12.314512 11.298492 10.026351 44 H 7.009813 8.170431 8.493610 7.737356 6.503352 45 H 5.354460 6.448480 6.740298 6.029094 4.845207 46 H 6.433703 7.419190 7.289168 6.131989 4.900355 47 H 6.785120 7.937597 8.078420 7.110111 5.798156 48 H 7.830421 8.931624 8.923129 7.811590 6.529202 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559453 5.489723 6.288519 7.070881 7.125300 33 H 3.023689 3.474739 3.842847 3.850840 3.438850 34 H 3.200933 3.614591 5.000960 5.882760 5.640112 35 H 2.739616 4.020366 4.968543 5.018159 4.061890 36 H 7.288554 8.333953 9.611406 10.006645 9.159534 37 H 8.325742 9.173673 10.536562 11.145119 10.464835 38 H 10.067712 10.692656 12.078853 12.871390 12.364747 39 H 8.216019 8.306848 9.612549 10.720277 10.656643 40 H 5.950263 6.228685 7.581895 8.567274 8.372375 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970375 4.894576 4.944690 4.015156 45 H 3.456325 4.470865 5.686731 6.108039 5.410791 46 H 3.350510 3.703024 4.814134 5.530167 5.300874 47 H 4.011209 4.738130 5.668114 6.001975 5.446019 48 H 2.670071 3.182457 3.949119 4.294572 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992476 4.162024 0.000000 34 H 4.436631 4.862883 4.853651 0.000000 35 H 2.791643 7.124065 4.752220 3.541856 0.000000 36 H 7.798263 8.806761 8.537915 5.323972 5.198300 37 H 9.082758 8.425494 9.243001 5.706004 6.799975 38 H 11.007776 9.174159 10.884095 7.083643 8.937513 39 H 9.486308 7.381430 9.486346 5.055313 8.092461 40 H 7.157372 6.448762 7.553619 2.814706 5.629186 41 H 3.371398 5.128033 4.042785 3.179071 4.515192 42 H 3.388392 7.834749 4.611975 6.934998 6.025912 43 H 2.133653 7.924420 3.976088 6.558098 4.528851 44 H 2.785123 5.162859 2.717445 3.615224 2.595566 45 H 4.093636 4.587898 3.808333 2.507212 3.089914 46 H 4.294065 7.284417 6.152568 2.665233 3.062199 47 H 4.448210 8.523811 6.767998 3.942084 2.518462 48 H 3.120810 7.771658 5.644185 3.757197 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310828 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288181 4.957761 4.297554 0.000000 40 H 4.745750 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879633 10.194100 7.491495 5.571819 42 H 11.068996 12.228260 13.945845 11.707588 9.593801 43 H 9.642445 11.080590 13.085191 11.601543 9.275523 44 H 5.970033 7.005052 8.972226 8.267520 6.075639 45 H 4.825214 5.458152 7.269078 6.604377 4.537475 46 H 5.807190 6.869169 8.447667 6.360206 4.012900 47 H 5.387702 6.975026 8.873090 7.526431 5.129189 48 H 6.709990 8.108901 9.924233 8.078582 5.685021 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941258 4.488310 0.000000 45 H 4.550865 7.162901 6.057595 1.779488 0.000000 46 H 3.532099 6.495034 6.137279 4.755938 4.368281 47 H 4.903764 6.924684 6.030562 4.929583 4.843698 48 H 3.521070 5.198989 4.637161 4.447565 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239639951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000033 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2370. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2370. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2943 2766. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000004242 -0.000002050 2 9 -0.000001247 -0.000001897 -0.000000574 3 9 0.000001952 0.000004363 0.000001572 4 8 0.000000769 0.000001365 0.000000211 5 7 -0.000002943 0.000001148 0.000001562 6 7 -0.000003174 0.000002008 0.000001728 7 7 -0.000004253 0.000003643 0.000003113 8 7 0.000000845 -0.000001297 -0.000000747 9 7 0.000001336 0.000001612 0.000000481 10 6 -0.000003688 0.000003063 0.000002612 11 6 -0.000003352 0.000001475 0.000001629 12 6 -0.000002053 -0.000000094 0.000000600 13 6 0.000000172 -0.000000070 -0.000000006 14 6 0.000000706 -0.000001529 -0.000001142 15 6 0.000002857 -0.000001227 -0.000001503 16 6 0.000000647 -0.000002473 -0.000001355 17 6 0.000000019 -0.000004114 -0.000002032 18 6 0.000000468 -0.000002113 -0.000001224 19 6 0.000001061 0.000000981 0.000000074 20 6 0.000000570 -0.000001426 -0.000000921 21 6 -0.000000196 -0.000002245 -0.000000960 22 6 -0.000000092 -0.000001375 -0.000000617 23 6 0.000000990 0.000000146 -0.000000203 24 6 0.000001747 0.000000923 -0.000000117 25 6 0.000001500 0.000000211 -0.000000414 26 6 0.000000274 0.000000686 0.000000373 27 6 0.000000940 0.000002270 0.000000851 28 6 0.000001270 0.000002780 0.000000902 29 6 0.000000454 0.000001827 0.000000824 30 6 -0.000000256 0.000000232 0.000000165 31 6 -0.000000314 -0.000000309 -0.000000066 32 1 -0.000004112 0.000004274 0.000003343 33 1 -0.000003577 0.000001284 0.000001730 34 1 0.000000760 0.000000829 0.000000257 35 1 0.000000314 -0.000002508 -0.000001299 36 1 -0.000000240 -0.000004911 -0.000002363 37 1 -0.000000834 -0.000003474 -0.000001422 38 1 -0.000000561 -0.000002053 -0.000000832 39 1 0.000002402 0.000002214 0.000000343 40 1 0.000002097 0.000000783 -0.000000229 41 1 0.000001541 0.000003001 0.000001057 42 1 0.000000717 0.000002341 0.000000912 43 1 -0.000000741 -0.000000584 -0.000000050 44 1 -0.000002602 -0.000001315 0.000000216 45 1 -0.000002258 -0.000000892 0.000000224 46 1 0.000003510 -0.000000230 -0.000001135 47 1 0.000003561 -0.000002303 -0.000002192 48 1 0.000003111 -0.000000776 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000065 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 3.82D-11 DEPred=-1.30D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-7.40307315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 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0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.499008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964124 7.929915 6.648873 2 9 0 -2.037569 10.789939 2.893227 3 9 0 2.327136 9.578275 -0.075643 4 8 0 1.106918 8.410594 4.411569 5 7 0 1.141265 11.148665 5.065995 6 7 0 2.166206 10.869304 5.895505 7 7 0 2.746637 12.497964 4.439402 8 7 0 -0.478322 7.356339 6.487916 9 7 0 3.707279 4.247064 12.059646 10 6 0 3.101875 11.703087 5.483601 11 6 0 1.508023 12.114901 4.202002 12 6 0 -0.087010 10.386183 5.128832 13 6 0 -0.047950 9.169275 4.169092 14 6 0 -1.327995 8.296895 4.356261 15 6 0 -1.292886 7.067523 3.438564 16 6 0 -1.457414 7.850996 5.789334 17 6 0 -2.195858 7.247639 8.025640 18 6 0 -0.874421 7.014063 7.765969 19 6 0 2.936638 4.718712 11.336195 20 6 0 0.109127 6.433436 8.698339 21 6 0 -0.140617 6.390725 10.075610 22 6 0 0.781067 5.827105 10.943559 23 6 0 1.976459 5.303330 10.438316 24 6 0 2.241971 5.350235 9.066009 25 6 0 1.311258 5.912905 8.205222 26 6 0 0.046132 9.669476 2.732559 27 6 0 1.161510 9.374755 1.949902 28 6 0 1.245195 9.874594 0.659133 29 6 0 0.256639 10.669360 0.100960 30 6 0 -0.860704 10.970367 0.873277 31 6 0 -0.943755 10.468660 2.161025 32 1 0 4.072726 11.744244 5.955817 33 1 0 0.845899 12.498901 3.437777 34 1 0 1.017190 8.018942 5.297467 35 1 0 -2.197839 8.911698 4.109468 36 1 0 -2.752769 7.038195 8.926558 37 1 0 -1.053541 6.817882 10.477051 38 1 0 0.587993 5.796998 12.009900 39 1 0 3.171688 4.944683 8.683182 40 1 0 1.506376 5.947848 7.139672 41 1 0 1.959979 8.766585 2.354910 42 1 0 0.366803 11.039889 -0.910999 43 1 0 -1.666937 11.587391 0.494314 44 1 0 -0.928735 11.038040 4.887285 45 1 0 -0.183389 10.043588 6.160902 46 1 0 -0.398673 6.477199 3.647646 47 1 0 -2.175093 6.444812 3.602900 48 1 0 -1.273749 7.373829 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670114 4.225452 4.794527 0.000000 5 N 5.451612 3.867116 5.505348 2.815402 0.000000 6 N 5.960525 5.166401 6.111241 3.060950 1.347826 7 N 7.639477 5.310050 5.393163 4.404094 2.188708 8 N 2.556190 5.209861 7.475822 2.817029 4.361956 9 N 9.345987 12.642616 13.326360 9.087901 10.155180 10 C 7.238165 5.827329 6.001687 3.996201 2.079849 11 C 6.595557 4.004951 5.040205 3.731848 1.347073 12 C 4.076955 2.994266 5.793736 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976446 5.885889 2.438193 3.838432 15 C 3.720597 3.835144 5.635431 2.917128 5.022882 16 C 1.736436 4.166702 7.190568 2.964318 4.260396 17 C 1.717912 6.238157 9.566615 5.032127 5.925698 18 C 2.540383 6.273258 8.849635 4.138599 5.333646 19 C 8.191569 11.527630 12.418410 8.057811 9.158771 20 C 3.985553 7.568801 9.580832 4.825053 6.040913 21 C 4.699343 8.633547 10.922372 6.141463 7.026910 22 C 6.073927 9.868246 11.742420 7.031890 7.936908 23 C 6.757825 10.155968 11.355240 6.836145 7.982940 24 C 6.292911 9.274055 10.072408 5.684889 7.129759 25 C 4.976891 7.950937 9.112611 4.546648 6.107113 26 C 5.236910 2.371300 3.619019 2.351409 2.971908 27 C 6.417846 3.623081 2.345834 2.644313 3.585694 28 C 7.574770 4.074995 1.341005 4.030285 4.588517 29 C 7.794423 3.615893 2.347044 4.940278 5.065951 30 C 6.857568 2.344731 3.605647 4.789936 4.649576 31 C 5.537860 1.354906 4.061305 3.675030 3.639857 32 H 8.034095 6.901149 6.642064 4.721646 3.120891 33 H 6.760403 3.395803 4.802941 4.210779 2.135760 34 H 4.205364 4.773924 5.746111 0.972757 3.140723 35 H 2.828369 2.243372 6.199587 3.356157 4.131414 36 H 2.455134 7.140600 10.644110 6.096375 6.852986 37 H 4.420621 8.617420 11.419636 6.632826 7.269965 38 H 6.775506 10.720856 12.782137 8.052006 8.784320 39 H 7.120268 9.737914 9.944872 5.875584 7.462979 40 H 4.914757 7.351033 8.118770 3.696921 5.610877 41 H 6.586724 4.512665 2.588674 2.254837 3.700619 42 H 8.827156 4.507285 2.583996 5.982532 6.027941 43 H 7.275879 2.555011 4.507107 5.755971 5.383190 44 H 4.111744 2.295067 6.112468 3.357627 2.080643 45 H 3.526786 3.830499 6.738972 2.718773 2.043215 46 H 4.207052 4.674918 5.559639 2.566787 5.119152 47 H 3.479375 4.404848 6.604570 3.910222 5.938444 48 H 4.615486 3.536417 4.889422 3.290638 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436824 6.405706 0.000000 9 N 9.177451 11.272457 7.630925 0.000000 10 C 1.319218 1.359549 5.720199 9.960079 0.000000 11 C 2.202878 1.318052 5.640468 11.334997 2.086254 12 C 2.428616 3.600622 3.343679 10.006078 3.468297 13 C 3.282239 4.354647 2.974711 10.029495 4.250828 14 C 4.603912 5.853077 2.480029 10.054713 5.700596 15 C 5.696966 6.841718 3.169460 10.357591 6.707053 16 C 4.717211 6.410200 1.300509 8.887024 5.976554 17 C 6.056528 8.053276 2.307886 7.753946 7.374209 18 C 5.254230 7.365546 1.381110 6.861773 6.557978 19 C 8.247694 10.398010 6.490365 1.157463 9.113817 20 C 5.635990 7.865971 2.466337 5.387514 6.860052 21 C 6.546173 8.797809 3.730684 4.830940 7.734436 22 C 7.268097 9.521968 4.876204 3.507834 8.350117 23 C 7.187017 9.399090 5.083941 2.596179 8.171454 24 C 6.365373 8.529373 4.251002 3.510837 7.343829 25 C 5.534584 7.720408 2.869711 4.834514 6.643774 26 C 3.992309 4.266893 4.441662 11.393028 4.587088 27 C 4.337151 4.297054 5.230356 11.618136 4.655446 28 C 5.409002 4.840127 6.579273 12.950006 5.483260 29 C 6.104357 5.325970 7.232529 14.005819 6.175499 30 C 5.864740 5.297519 6.688168 13.827658 6.123235 31 C 4.876342 4.788326 5.350248 12.582650 5.378703 32 H 2.098565 2.150842 6.344200 9.674605 1.080385 33 H 3.230979 2.148501 6.123957 12.272609 3.147721 34 H 3.130887 4.877386 2.023059 8.196994 4.237156 35 H 5.105590 6.117025 3.321580 10.946898 6.145492 36 H 6.932604 8.954725 3.349821 7.703173 8.239662 37 H 6.911682 9.119094 4.066203 5.637297 8.128176 38 H 8.099683 10.338042 5.836170 3.483492 9.153910 39 H 6.624446 8.674237 4.894676 3.489132 7.477849 40 H 5.118990 7.192615 2.519456 5.651795 6.197658 41 H 4.123079 4.345933 5.001585 10.847167 4.440235 42 H 7.042404 6.034599 8.308232 15.017952 6.986513 43 H 6.661944 5.989365 7.432218 14.714602 6.902749 44 H 3.259393 3.979991 4.039779 10.911129 4.128402 45 H 2.504564 4.191965 2.723092 9.139593 3.742410 46 H 5.560761 6.838820 2.974285 9.622583 6.552441 47 H 6.609013 7.846261 3.468895 10.533231 7.683287 48 H 6.028155 6.827840 4.174220 11.317467 6.888945 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758567 2.549909 1.560319 0.000000 15 C 5.822709 3.914671 2.549686 1.534522 0.000000 16 C 5.430867 2.956593 2.519848 1.506411 2.483349 17 C 7.213125 4.763318 4.814474 3.913881 4.678576 18 C 6.663065 4.352666 4.273818 3.671171 4.347920 19 C 10.375031 8.932751 8.948891 8.928044 9.261661 20 C 7.379228 5.329546 5.293730 4.938769 5.480232 21 C 8.365612 6.359023 6.528084 6.144453 6.770241 22 C 9.247347 7.439745 7.599393 7.344419 7.884470 23 C 9.247083 7.634391 7.638517 7.541369 7.924489 24 C 8.364087 6.803403 6.618808 6.603726 6.863850 25 C 7.384391 5.606206 5.361133 5.240569 5.552994 26 C 3.205696 2.504699 1.524033 2.531524 3.010244 27 C 3.563765 3.561935 2.535709 3.626290 3.682865 28 C 4.199997 4.691983 3.806509 4.772756 4.695396 29 C 4.524830 5.047551 4.346576 5.123206 5.149161 30 C 4.242786 4.364587 3.842772 4.415540 4.690381 31 C 3.589833 3.090095 2.554055 3.111795 3.649895 32 H 3.129051 4.453272 5.177144 6.603831 7.549706 33 H 1.081621 2.862440 3.524230 4.819365 5.837317 34 H 4.268236 2.617542 1.931586 2.542247 3.114028 35 H 4.899233 2.769262 2.166085 1.093398 2.161026 36 H 8.139331 5.721715 5.872907 4.949941 5.678926 37 H 8.602107 6.501569 6.806659 6.302925 7.046978 38 H 10.085912 8.298515 8.558911 8.276393 8.866778 39 H 8.617470 7.270656 6.970672 7.085670 7.207280 40 H 6.830991 5.126516 4.649502 4.615090 4.773650 41 H 3.850615 3.808924 2.735909 3.877730 3.826519 42 H 5.347972 6.092030 5.429414 6.175790 6.119882 43 H 4.909743 5.041609 4.687472 5.084966 5.407192 44 H 2.750823 1.091679 2.187205 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760034 4.183189 46 H 5.977163 4.191801 2.764450 2.162653 1.091702 47 H 6.787796 4.714124 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197074 4.265626 1.438717 2.791342 24 C 5.538579 4.937291 3.764350 2.456650 2.420234 25 C 4.154306 3.756811 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764880 10.338648 6.787227 27 C 4.890996 7.260244 6.598827 10.626962 7.436416 28 C 6.141499 8.544423 7.948744 11.976801 8.818223 29 C 6.575618 8.973487 8.566963 12.993195 9.585392 30 C 5.852705 8.172982 7.947435 12.766192 9.097028 31 C 4.503403 6.807088 6.584409 11.502308 7.754229 32 H 6.765171 7.987413 7.079938 8.921730 7.171906 33 H 5.695445 7.607662 7.195568 11.282178 8.062644 34 H 2.528598 4.285034 3.268253 7.144371 3.860614 35 H 2.120205 4.255056 4.326945 9.806609 5.702773 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817170 2.738429 2.724066 4.589789 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772192 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354897 9.899628 7.007734 42 H 7.641418 10.040513 9.645604 14.019811 10.659512 43 H 6.483964 8.708276 8.626724 13.635177 9.850060 44 H 3.354168 5.081536 4.947945 9.821581 6.066603 45 H 2.562940 3.917220 3.497397 8.054348 4.422369 46 H 2.755917 4.794819 4.180328 8.563316 5.076345 47 H 2.696833 4.495063 4.398515 9.429373 5.584021 48 H 3.437351 5.711755 5.402550 10.237551 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064661 7.974343 6.757396 27 C 8.753691 9.675558 9.449541 8.246402 7.150934 28 C 10.135475 11.061962 10.819595 9.598904 8.523075 29 C 10.860855 11.886312 11.773402 10.611633 9.455958 30 C 10.304105 11.426248 11.474092 10.408331 9.168029 31 C 8.939532 10.082259 10.184392 9.166566 7.897614 32 H 7.961477 8.409823 8.122346 7.342228 6.833011 33 H 9.074352 10.042601 10.102572 9.204860 8.143736 34 H 5.179021 6.061209 5.892629 4.777447 3.602347 35 H 6.795757 8.068048 8.396393 7.547400 6.171039 36 H 2.926240 4.245354 5.259351 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346642 9.153976 8.794082 7.535903 6.541443 42 H 11.940594 12.956669 12.818193 11.637402 10.501592 43 H 11.006190 12.180326 12.314501 11.298480 10.026342 44 H 7.009806 8.170417 8.493586 7.737328 6.503329 45 H 5.354454 6.448466 6.740272 6.029062 4.845178 46 H 6.433723 7.419216 7.289200 6.132024 4.900387 47 H 6.785130 7.937614 8.078446 7.110142 5.798184 48 H 7.830432 8.931640 8.923152 7.811617 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559452 5.489718 6.288512 7.070873 7.125295 33 H 3.023674 3.474719 3.842823 3.850817 3.438833 34 H 3.200932 3.614588 5.000957 5.882758 5.640111 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288560 8.333956 9.611410 10.006651 9.159543 37 H 8.325744 9.173675 10.536564 11.145120 10.464836 38 H 10.067708 10.692653 12.078850 12.871385 12.364742 39 H 8.216002 8.306830 9.612532 10.720260 10.656626 40 H 5.950249 6.228670 7.581882 8.567262 8.372363 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894574 4.944688 4.015155 45 H 3.456323 4.470862 5.686728 6.108036 5.410791 46 H 3.350502 3.703017 4.814125 5.530156 5.300863 47 H 4.011209 4.738132 5.668116 6.001976 5.446018 48 H 2.670071 3.182464 3.949123 4.294570 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992463 4.162024 0.000000 34 H 4.436631 4.862880 4.853640 0.000000 35 H 2.791646 7.124065 4.752214 3.541860 0.000000 36 H 7.798273 8.806791 8.537941 5.323980 5.198299 37 H 9.082759 8.425509 9.243010 5.706011 6.799970 38 H 11.007771 9.174149 10.884085 7.083643 8.937508 39 H 9.486292 7.381356 9.486295 5.055294 8.092459 40 H 7.157360 6.448710 7.553579 2.814685 5.629187 41 H 3.371398 5.128029 4.042767 3.179066 4.515195 42 H 3.388392 7.834739 4.611952 6.934996 6.025917 43 H 2.133653 7.924414 3.976074 6.558098 4.528855 44 H 2.785123 5.162857 2.717446 3.615222 2.595564 45 H 4.093636 4.587897 3.808334 2.507210 3.089914 46 H 4.294056 7.284423 6.152552 2.665248 3.062199 47 H 4.448208 8.523816 6.767988 3.942095 2.518463 48 H 3.120802 7.771666 5.644169 3.757213 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879635 10.194098 7.491476 5.571802 42 H 11.069002 12.228262 13.945840 11.707571 9.593790 43 H 9.642456 11.080591 13.085185 11.601527 9.275513 44 H 5.970057 7.005055 8.972214 8.267485 6.075612 45 H 4.825241 5.458158 7.269067 6.604337 4.537442 46 H 5.807185 6.869184 8.447691 6.360245 4.012938 47 H 5.387685 6.975027 8.873103 7.526468 5.129224 48 H 6.709981 8.108907 9.924248 8.078614 5.685050 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941256 4.488309 0.000000 45 H 4.550861 7.162898 6.057595 1.779488 0.000000 46 H 3.532095 6.495023 6.137267 4.755937 4.368287 47 H 4.903767 6.924684 6.030560 4.929584 4.843702 48 H 3.521081 5.198987 4.637151 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2245170268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000030 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3037 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3235 490. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000004458 -0.000002238 2 9 -0.000001179 -0.000001870 -0.000000541 3 9 0.000001979 0.000004356 0.000001504 4 8 0.000000699 0.000001235 0.000000567 5 7 -0.000002923 0.000001059 0.000001181 6 7 -0.000002824 0.000001980 0.000002121 7 7 -0.000004001 0.000002711 0.000002556 8 7 0.000000662 -0.000001375 -0.000001043 9 7 0.000001189 0.000001590 0.000000349 10 6 -0.000003843 0.000003655 0.000002884 11 6 -0.000003748 0.000002278 0.000002332 12 6 -0.000002013 -0.000000691 0.000000236 13 6 -0.000000261 0.000000002 0.000000015 14 6 0.000001103 -0.000001607 -0.000000930 15 6 0.000002876 -0.000001179 -0.000001453 16 6 0.000000662 -0.000001996 -0.000001230 17 6 0.000000068 -0.000003719 -0.000001792 18 6 0.000000477 -0.000002445 -0.000001219 19 6 0.000001356 0.000000878 0.000000397 20 6 0.000000653 -0.000001437 -0.000000856 21 6 -0.000000111 -0.000002158 -0.000001207 22 6 -0.000000017 -0.000001415 -0.000000721 23 6 0.000000828 0.000000202 -0.000000266 24 6 0.000001628 0.000000992 -0.000000170 25 6 0.000001422 0.000000174 -0.000000346 26 6 0.000000187 0.000000576 0.000000101 27 6 0.000001105 0.000002244 0.000000728 28 6 0.000001048 0.000002861 0.000001114 29 6 0.000000696 0.000001815 0.000000628 30 6 -0.000000262 0.000000226 0.000000200 31 6 -0.000000465 -0.000000366 -0.000000030 32 1 -0.000004119 0.000004234 0.000003321 33 1 -0.000003506 0.000001373 0.000001759 34 1 0.000000627 0.000000892 0.000000201 35 1 0.000000376 -0.000002501 -0.000001340 36 1 -0.000000253 -0.000004896 -0.000002268 37 1 -0.000000900 -0.000003416 -0.000001412 38 1 -0.000000531 -0.000002058 -0.000000791 39 1 0.000002393 0.000002152 0.000000375 40 1 0.000002075 0.000000765 -0.000000251 41 1 0.000001481 0.000003109 0.000000998 42 1 0.000000684 0.000002321 0.000000935 43 1 -0.000000791 -0.000000602 -0.000000066 44 1 -0.000002693 -0.000001272 0.000000139 45 1 -0.000002160 -0.000000834 0.000000278 46 1 0.000003482 -0.000000213 -0.000001178 47 1 0.000003550 -0.000002332 -0.000002215 48 1 0.000003160 -0.000000842 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000705 RMS 0.000000107 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -4.91D-11 DEPred=-1.50D-11 R= 3.28D+00 Trust test= 3.28D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.10738591D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89485 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13176 A41 2.16387 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 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0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00001 0.00001 3.12138 D3 0.00747 -0.00000 0.00000 -0.00001 -0.00001 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 0.00001 0.00001 1.16888 D6 -0.95556 0.00000 0.00000 0.00002 0.00002 -0.95554 D7 -3.05165 0.00000 0.00000 0.00002 0.00002 -3.05164 D8 0.00808 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00001 0.00001 -0.01012 D11 3.13684 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.670000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964097 7.929983 6.648895 2 9 0 -2.037576 10.789918 2.893208 3 9 0 2.327149 9.578277 -0.075642 4 8 0 1.106930 8.410617 4.411581 5 7 0 1.141240 11.148697 5.065993 6 7 0 2.166185 10.869345 5.895503 7 7 0 2.746596 12.498015 4.439404 8 7 0 -0.478314 7.356332 6.487916 9 7 0 3.707247 4.246963 12.059624 10 6 0 3.101843 11.703143 5.483602 11 6 0 1.507983 12.114943 4.202007 12 6 0 -0.087024 10.386196 5.128824 13 6 0 -0.047945 9.169284 4.169091 14 6 0 -1.327978 8.296890 4.356262 15 6 0 -1.292845 7.067505 3.438582 16 6 0 -1.457400 7.851009 5.789340 17 6 0 -2.195834 7.247708 8.025664 18 6 0 -0.874408 7.014085 7.765978 19 6 0 2.936614 4.718635 11.336181 20 6 0 0.109132 6.433436 8.698343 21 6 0 -0.140594 6.390750 10.075616 22 6 0 0.781079 5.827106 10.943560 23 6 0 1.976446 5.303281 10.438308 24 6 0 2.241942 5.350161 9.065997 25 6 0 1.311238 5.912856 8.205215 26 6 0 0.046138 9.669475 2.732555 27 6 0 1.161521 9.374761 1.949903 28 6 0 1.245203 9.874589 0.659130 29 6 0 0.256639 10.669339 0.100947 30 6 0 -0.860709 10.970340 0.873259 31 6 0 -0.943757 10.468643 2.161011 32 1 0 4.072695 11.744307 5.955816 33 1 0 0.845855 12.498941 3.437785 34 1 0 1.017197 8.018959 5.297475 35 1 0 -2.197829 8.911678 4.109453 36 1 0 -2.752740 7.038292 8.926592 37 1 0 -1.053498 6.817945 10.477064 38 1 0 0.588019 5.797018 12.009904 39 1 0 3.171639 4.944570 8.683162 40 1 0 1.506342 5.947780 7.139662 41 1 0 1.959997 8.766603 2.354917 42 1 0 0.366802 11.039860 -0.911015 43 1 0 -1.666948 11.587351 0.494289 44 1 0 -0.928757 11.038041 4.887268 45 1 0 -0.183405 10.043606 6.160896 46 1 0 -0.398629 6.477194 3.647683 47 1 0 -2.175047 6.444787 3.602915 48 1 0 -1.273697 7.373796 2.390236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810701 0.000000 3 F 8.713986 5.415992 0.000000 4 O 4.670101 4.225453 4.794532 0.000000 5 N 5.451558 3.867116 5.505362 2.815406 0.000000 6 N 5.960474 5.166400 6.111246 3.060946 1.347827 7 N 7.639423 5.310049 5.393185 4.404100 2.188708 8 N 2.556189 5.209869 7.475825 2.817035 4.361978 9 N 9.345987 12.642644 13.326375 9.087917 10.155255 10 C 7.238113 5.827328 6.001700 3.996202 2.079849 11 C 6.595503 4.004952 5.040237 3.731862 1.347073 12 C 4.076904 2.994265 5.793740 2.417204 1.447061 13 C 4.023585 2.865827 4.881199 1.402895 2.477230 14 C 2.840365 2.976448 5.885888 2.438191 3.838432 15 C 3.720626 3.835154 5.635432 2.917121 5.022883 16 C 1.736435 4.166697 7.190568 2.964316 4.260388 17 C 1.717912 6.238141 9.566613 5.032117 5.925659 18 C 2.540382 6.273257 8.849636 4.138597 5.333645 19 C 8.191569 11.527655 12.418425 8.057826 9.158838 20 C 3.985552 7.568809 9.580836 4.825056 6.040935 21 C 4.699343 8.633551 10.922368 6.141456 7.026911 22 C 6.073927 9.868256 11.742420 7.031888 7.936928 23 C 6.757824 10.155988 11.355251 6.836156 7.982996 24 C 6.292909 9.274079 10.072427 5.684912 7.129838 25 C 4.976889 7.950956 9.112627 4.546670 6.107179 26 C 5.236895 2.371300 3.619019 2.351411 2.971916 27 C 6.417837 3.623081 2.345834 2.644317 3.585705 28 C 7.574760 4.074994 1.341006 4.030289 4.588530 29 C 7.794410 3.615894 2.347043 4.940282 5.065963 30 C 6.857549 2.344731 3.605647 4.789939 4.649584 31 C 5.537840 1.354906 4.061304 3.675031 3.639864 32 H 8.034044 6.901147 6.642070 4.721643 3.120892 33 H 6.760351 3.395807 4.802986 4.210800 2.135761 34 H 4.205348 4.773924 5.746115 0.972757 3.140737 35 H 2.828366 2.243372 6.199580 3.356155 4.131416 36 H 2.455135 7.140579 10.644106 6.096364 6.852936 37 H 4.420622 8.617415 11.419624 6.632808 7.269936 38 H 6.775506 10.720865 12.782133 8.051999 8.784328 39 H 7.120266 9.737945 9.944901 5.875620 7.463084 40 H 4.914754 7.351056 8.118796 3.696961 5.610966 41 H 6.586719 4.512665 2.588674 2.254842 3.700630 42 H 8.827143 4.507286 2.583996 5.982536 6.027954 43 H 7.275858 2.555011 4.507107 5.755972 5.383198 44 H 4.111686 2.295064 6.112471 3.357627 2.080643 45 H 3.526725 3.830497 6.738977 2.718772 2.043214 46 H 4.207077 4.674929 5.559652 2.566783 5.119154 47 H 3.479425 4.404854 6.604568 3.910218 5.938445 48 H 4.615515 3.536436 4.889415 3.290626 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436845 6.405728 0.000000 9 N 9.177539 11.272554 7.630926 0.000000 10 C 1.319218 1.359549 5.720222 9.960181 0.000000 11 C 2.202878 1.318052 5.640491 11.335080 2.086254 12 C 2.428617 3.600622 3.343698 10.006132 3.468298 13 C 3.282237 4.354649 2.974721 10.029518 4.250828 14 C 4.603908 5.853078 2.480026 10.054710 5.700594 15 C 5.696958 6.841722 3.169436 10.357546 6.707050 16 C 4.717202 6.410193 1.300509 8.887024 5.976547 17 C 6.056489 8.053235 2.307887 7.753945 7.374169 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247774 10.398096 6.490366 1.157463 9.113909 20 C 5.636016 7.865996 2.466336 5.387515 6.860079 21 C 6.546175 8.797809 3.730683 4.830942 7.734437 22 C 7.268121 9.521992 4.876204 3.507836 8.350143 23 C 7.187082 9.399158 5.083942 2.596180 8.171527 24 C 6.365467 8.529470 4.251002 3.510836 7.343933 25 C 5.534663 7.720486 2.869710 4.834514 6.643859 26 C 3.992309 4.266901 4.441669 11.393050 4.587091 27 C 4.337153 4.297068 5.230361 11.618154 4.655453 28 C 5.409007 4.840146 6.579277 12.950024 5.483270 29 C 6.104363 5.325987 7.232534 14.005841 6.175509 30 C 5.864744 5.297531 6.688173 13.827682 6.123242 31 C 4.876344 4.788332 5.350255 12.582674 5.378707 32 H 2.098565 2.150842 6.344221 9.674720 1.080385 33 H 3.230980 2.148500 6.123982 12.272686 3.147721 34 H 3.130897 4.877402 2.023061 8.197011 4.237170 35 H 5.105591 6.117026 3.321583 10.946904 6.145493 36 H 6.932554 8.954671 3.349821 7.703172 8.239609 37 H 6.911651 9.119060 4.066202 5.637299 8.128141 38 H 8.099693 10.338051 5.836170 3.483494 9.153919 39 H 6.624571 8.674369 4.894677 3.489130 7.477992 40 H 5.119095 7.192719 2.519455 5.651796 6.197770 41 H 4.123079 4.345947 5.001590 10.847183 4.440241 42 H 7.042410 6.034618 8.308236 15.017973 6.986524 43 H 6.661948 5.989375 7.432223 14.714627 6.902755 44 H 3.259396 3.979990 4.039796 10.911186 4.128403 45 H 2.504567 4.191964 2.723114 9.139653 3.742412 46 H 5.560752 6.838826 2.974249 9.622521 6.552438 47 H 6.609007 7.846263 3.468868 10.533174 7.683285 48 H 6.028146 6.827844 4.174198 11.317419 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331501 1.550319 0.000000 14 C 4.758572 2.549906 1.560318 0.000000 15 C 5.822721 3.914669 2.549685 1.534521 0.000000 16 C 5.430861 2.956583 2.519845 1.506410 2.483348 17 C 7.213085 4.763284 4.814462 3.913882 4.678588 18 C 6.663064 4.352665 4.273818 3.671169 4.347908 19 C 10.375105 8.932800 8.948913 8.928042 9.261619 20 C 7.379251 5.329564 5.293738 4.938766 5.480207 21 C 8.365613 6.359026 6.528084 6.144450 6.770222 22 C 9.247368 7.439762 7.599399 7.344417 7.884443 23 C 9.247143 7.634432 7.638535 7.541366 7.924451 24 C 8.364171 6.803460 6.618834 6.603722 6.863803 25 C 7.384461 5.606255 5.361157 5.240565 5.552950 26 C 3.205713 2.504701 1.524034 2.531523 3.010248 27 C 3.563791 3.561939 2.535710 3.626290 3.682866 28 C 4.200026 4.691987 3.806510 4.772755 4.695398 29 C 4.524856 5.047556 4.346577 5.123205 5.149166 30 C 4.242804 4.364590 3.842772 4.415539 4.690388 31 C 3.589847 3.090097 2.554055 3.111794 3.649902 32 H 3.129051 4.453273 5.177142 6.603827 7.549699 33 H 1.081621 2.862441 3.524245 4.819377 5.837339 34 H 4.268256 2.617548 1.931586 2.542238 3.114007 35 H 4.899236 2.769263 2.166084 1.093398 2.161027 36 H 8.139278 5.721673 5.872892 4.949942 5.678943 37 H 8.602076 6.501551 6.806648 6.302923 7.046971 38 H 10.085919 8.298524 8.558912 8.276391 8.866755 39 H 8.617584 7.270729 6.970708 7.085666 7.207225 40 H 6.831085 5.126580 4.649536 4.615085 4.773597 41 H 3.850641 3.808928 2.735910 3.877730 3.826518 42 H 5.347999 6.092035 5.429415 6.175789 6.119887 43 H 4.909757 5.041611 4.687471 5.084965 5.407200 44 H 2.750819 1.091680 2.187204 2.820506 4.242217 45 H 3.314887 1.091710 2.179466 2.760030 4.183183 46 H 5.977178 4.191798 2.764452 2.162653 1.091702 47 H 6.787805 4.714122 3.502571 2.171483 1.092275 48 H 5.787809 4.240591 2.809016 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738642 6.610427 5.704326 0.000000 20 C 3.595252 2.535429 1.474384 4.230058 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455441 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724373 1.399727 26 C 3.861525 6.237660 5.764881 10.338668 6.787234 27 C 4.890996 7.260239 6.598828 10.626979 7.436421 28 C 6.141498 8.544418 7.948744 11.976818 8.818228 29 C 6.575616 8.973479 8.566963 12.993215 9.585397 30 C 5.852702 8.172971 7.947435 12.766214 9.097034 31 C 4.503399 6.807076 6.584408 11.502331 7.754236 32 H 6.765163 7.987373 7.079937 8.921832 7.171934 33 H 5.695443 7.607625 7.195569 11.282247 8.062666 34 H 2.528590 4.285021 3.268248 7.144387 3.860617 35 H 2.120205 4.255057 4.326947 9.806615 5.702776 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724065 4.589791 2.159492 38 H 6.862801 5.072327 4.650898 2.670714 3.405995 39 H 6.184626 5.877628 4.636228 2.672975 3.405275 40 H 3.772190 4.022551 2.682769 4.600788 2.148847 41 H 4.930737 7.192728 6.354900 9.899643 7.007739 42 H 7.641416 10.040506 9.645604 14.019830 10.659516 43 H 6.483959 8.708263 8.626722 13.635200 9.850066 44 H 3.354157 5.081500 4.947943 9.821632 6.066621 45 H 2.562927 3.917177 3.497395 8.054403 4.422391 46 H 2.755913 4.794826 4.180308 8.563257 5.076307 47 H 2.696837 4.495089 4.398506 9.429320 5.583993 48 H 3.437352 5.711768 5.402539 10.237507 6.526002 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095304 9.064677 7.974366 6.757417 27 C 8.753688 9.675560 9.449554 8.246424 7.150953 28 C 10.135472 11.061964 10.819608 9.598925 8.523092 29 C 10.860854 11.886316 11.773417 10.611654 9.455976 30 C 10.304106 11.426254 11.474109 10.408353 9.168047 31 C 8.939533 10.082266 10.184409 9.166589 7.897633 32 H 7.961478 8.409851 8.122427 7.342342 6.833101 33 H 9.074353 10.042621 10.102628 9.204938 8.143801 34 H 5.179013 6.061208 5.892642 4.777472 3.602372 35 H 6.795763 8.068054 8.396398 7.547403 6.171041 36 H 2.926239 4.245352 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873683 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346637 9.153976 8.794093 7.535925 6.541464 42 H 11.940592 12.956673 12.818207 11.637422 10.501609 43 H 11.006191 12.180333 12.314519 11.298501 10.026359 44 H 7.009812 8.170438 8.493628 7.737382 6.503374 45 H 5.354459 6.448486 6.740318 6.029125 4.845234 46 H 6.433691 7.419174 7.289145 6.131961 4.900329 47 H 6.785114 7.937587 8.078399 7.110082 5.798129 48 H 7.830414 8.931613 8.923112 7.811569 6.529183 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381878 2.720312 2.392717 1.384523 32 H 5.559452 5.489720 6.288516 7.070878 7.125299 33 H 3.023703 3.474758 3.842867 3.850857 3.438863 34 H 3.200934 3.614591 5.000960 5.882760 5.640113 35 H 2.739615 4.020365 4.968541 5.018158 4.061888 36 H 7.288548 8.333949 9.611403 10.006641 9.159528 37 H 8.325734 9.173663 10.536553 11.145111 10.464828 38 H 10.067709 10.692651 12.078848 12.871386 12.364746 39 H 8.216034 8.306861 9.612562 10.720290 10.656656 40 H 5.950278 6.228700 7.581908 8.567286 8.372386 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732432 3.970375 4.894576 4.944691 4.015157 45 H 3.456325 4.470866 5.686732 6.108040 5.410793 46 H 3.350512 3.703028 4.814139 5.530171 5.300878 47 H 4.011209 4.738131 5.668116 6.001977 5.446020 48 H 2.670072 3.182457 3.949120 4.294575 3.925162 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992487 4.162024 0.000000 34 H 4.436631 4.862890 4.853663 0.000000 35 H 2.791642 7.124065 4.752222 3.541854 0.000000 36 H 7.798257 8.806739 8.537891 5.323966 5.198300 37 H 9.082752 8.425472 9.242982 5.705993 6.799977 38 H 11.007775 9.174160 10.884093 7.083637 8.937515 39 H 9.486323 7.381514 9.486399 5.055330 8.092462 40 H 7.157384 6.448828 7.553665 2.814729 5.629186 41 H 3.371398 5.128029 4.042803 3.179071 4.515191 42 H 3.388392 7.834747 4.611992 6.934999 6.025910 43 H 2.133653 7.924419 3.976097 6.558098 4.528849 44 H 2.785124 5.162860 2.717440 3.615226 2.595565 45 H 4.093638 4.587901 3.808331 2.507216 3.089916 46 H 4.294068 7.284414 6.152580 2.665223 3.062199 47 H 4.448211 8.523810 6.768006 3.942077 2.518462 48 H 3.120814 7.771655 5.644198 3.757189 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712563 2.467077 0.000000 39 H 6.288179 4.957761 4.297554 0.000000 40 H 4.745747 4.295139 4.958357 2.482345 0.000000 41 H 8.269453 8.879622 10.194093 7.491509 5.571835 42 H 11.068992 12.228253 13.945841 11.707600 9.593812 43 H 9.642438 11.080585 13.085191 11.601556 9.275533 44 H 5.970012 7.005040 8.972228 8.267554 6.075668 45 H 4.825191 5.458137 7.269079 6.604416 4.537512 46 H 5.807198 6.869164 8.447654 6.360173 4.012868 47 H 5.387718 6.975030 8.873083 7.526394 5.129154 48 H 6.709999 8.108900 9.924225 8.078556 5.684997 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462861 5.941259 4.488311 0.000000 45 H 4.550865 7.162902 6.057597 1.779488 0.000000 46 H 3.532103 6.495039 6.137282 4.755936 4.368278 47 H 4.903766 6.924685 6.030562 4.929582 4.843696 48 H 3.521069 5.198992 4.637165 4.447566 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368843 0.0723248 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2235477840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000045 0.000020 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3092 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000256 -0.000004084 -0.000001967 2 9 -0.000001214 -0.000001952 -0.000000611 3 9 0.000001971 0.000004342 0.000001576 4 8 0.000000841 0.000001544 0.000000075 5 7 -0.000002804 0.000001077 0.000001665 6 7 -0.000003442 0.000002170 0.000001794 7 7 -0.000004361 0.000004176 0.000003345 8 7 0.000000970 -0.000001242 -0.000000663 9 7 0.000001389 0.000001606 0.000000623 10 6 -0.000003671 0.000002607 0.000002339 11 6 -0.000003052 0.000001223 0.000001265 12 6 -0.000002193 0.000000102 0.000000763 13 6 0.000000436 -0.000000185 -0.000000079 14 6 0.000000366 -0.000001546 -0.000001216 15 6 0.000002914 -0.000001280 -0.000001607 16 6 0.000000707 -0.000002548 -0.000001428 17 6 0.000000042 -0.000004243 -0.000002190 18 6 0.000000437 -0.000002056 -0.000001152 19 6 0.000000877 0.000001096 -0.000000273 20 6 0.000000545 -0.000001431 -0.000000949 21 6 -0.000000209 -0.000002222 -0.000000833 22 6 -0.000000033 -0.000001452 -0.000000554 23 6 0.000000975 0.000000146 -0.000000184 24 6 0.000001910 0.000000836 0.000000022 25 6 0.000001519 0.000000189 -0.000000418 26 6 0.000000290 0.000000747 0.000000514 27 6 0.000000822 0.000002350 0.000000891 28 6 0.000001411 0.000002757 0.000000855 29 6 0.000000278 0.000001808 0.000000945 30 6 -0.000000283 0.000000254 0.000000121 31 6 -0.000000243 -0.000000253 -0.000000000 32 1 -0.000004137 0.000004286 0.000003344 33 1 -0.000003644 0.000001220 0.000001736 34 1 0.000000753 0.000000793 0.000000336 35 1 0.000000322 -0.000002551 -0.000001252 36 1 -0.000000242 -0.000004915 -0.000002389 37 1 -0.000000823 -0.000003503 -0.000001431 38 1 -0.000000576 -0.000002045 -0.000000877 39 1 0.000002367 0.000002258 0.000000335 40 1 0.000002120 0.000000793 -0.000000229 41 1 0.000001579 0.000002934 0.000001068 42 1 0.000000726 0.000002356 0.000000874 43 1 -0.000000700 -0.000000581 -0.000000060 44 1 -0.000002541 -0.000001349 0.000000288 45 1 -0.000002277 -0.000000952 0.000000161 46 1 0.000003491 -0.000000259 -0.000001119 47 1 0.000003565 -0.000002272 -0.000002182 48 1 0.000003076 -0.000000750 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000895 RMS 0.000000133 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -1.05D-11 DEPred=-4.67D-11 R= 2.24D-01 Trust test= 2.24D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.97433929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584595D-03 Quartic linear search produced a step of -0.41562. Iteration 1 RMS(Cart)= 0.00001577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 -0.00000 0.00000 -0.00000 2.58291 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 -0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.553686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964106 7.929963 6.648888 2 9 0 -2.037574 10.789926 2.893218 3 9 0 2.327143 9.578281 -0.075642 4 8 0 1.106927 8.410609 4.411576 5 7 0 1.141249 11.148684 5.065993 6 7 0 2.166192 10.869331 5.895504 7 7 0 2.746611 12.497993 4.439400 8 7 0 -0.478318 7.356332 6.487915 9 7 0 3.707260 4.247004 12.059634 10 6 0 3.101855 11.703121 5.483600 11 6 0 1.507999 12.114923 4.202001 12 6 0 -0.087019 10.386190 5.128827 13 6 0 -0.047947 9.169280 4.169091 14 6 0 -1.327984 8.296890 4.356261 15 6 0 -1.292857 7.067510 3.438575 16 6 0 -1.457405 7.851003 5.789337 17 6 0 -2.195842 7.247685 8.025656 18 6 0 -0.874413 7.014076 7.765974 19 6 0 2.936623 4.718665 11.336187 20 6 0 0.109129 6.433434 8.698341 21 6 0 -0.140603 6.390741 10.075614 22 6 0 0.781075 5.827107 10.943560 23 6 0 1.976450 5.303300 10.438312 24 6 0 2.241952 5.350187 9.066002 25 6 0 1.311244 5.912872 8.205218 26 6 0 0.046135 9.669476 2.732557 27 6 0 1.161516 9.374761 1.949903 28 6 0 1.245200 9.874594 0.659132 29 6 0 0.256638 10.669351 0.100954 30 6 0 -0.860708 10.970353 0.873268 31 6 0 -0.943757 10.468651 2.161018 32 1 0 4.072705 11.744284 5.955816 33 1 0 0.845873 12.498919 3.437776 34 1 0 1.017195 8.018951 5.297470 35 1 0 -2.197833 8.911682 4.109457 36 1 0 -2.752751 7.038262 8.926580 37 1 0 -1.053514 6.817923 10.477060 38 1 0 0.588010 5.797014 12.009903 39 1 0 3.171656 4.944609 8.683170 40 1 0 1.506353 5.947802 7.139666 41 1 0 1.959990 8.766598 2.354914 42 1 0 0.366801 11.039876 -0.911007 43 1 0 -1.666945 11.587369 0.494301 44 1 0 -0.928750 11.038039 4.887276 45 1 0 -0.183398 10.043597 6.160898 46 1 0 -0.398643 6.477193 3.647671 47 1 0 -2.175062 6.444794 3.602907 48 1 0 -1.273710 7.373806 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810707 0.000000 3 F 8.713987 5.415992 0.000000 4 O 4.670106 4.225452 4.794529 0.000000 5 N 5.451574 3.867115 5.505354 2.815403 0.000000 6 N 5.960489 5.166399 6.111244 3.060947 1.347826 7 N 7.639438 5.310047 5.393170 4.404094 2.188708 8 N 2.556190 5.209866 7.475825 2.817035 4.361971 9 N 9.345987 12.642631 13.326371 9.087911 10.155226 10 C 7.238128 5.827327 6.001691 3.996199 2.079849 11 C 6.595518 4.004949 5.040216 3.731852 1.347073 12 C 4.076918 2.994264 5.793738 2.417204 1.447061 13 C 4.023591 2.865827 4.881198 1.402895 2.477227 14 C 2.840364 2.976448 5.885888 2.438192 3.838432 15 C 3.720619 3.835153 5.635432 2.917123 5.022882 16 C 1.736436 4.166698 7.190568 2.964318 4.260391 17 C 1.717912 6.238144 9.566614 5.032122 5.925671 18 C 2.540383 6.273256 8.849636 4.138599 5.333645 19 C 8.191569 11.527644 12.418421 8.057821 9.158812 20 C 3.985552 7.568805 9.580836 4.825057 6.040927 21 C 4.699343 8.633548 10.922371 6.141460 7.026910 22 C 6.073927 9.868250 11.742421 7.031890 7.936920 23 C 6.757824 10.155979 11.355249 6.836153 7.982975 24 C 6.292910 9.274070 10.072422 5.684905 7.129810 25 C 4.976890 7.950949 9.112624 4.546664 6.107156 26 C 5.236898 2.371300 3.619019 2.351410 2.971910 27 C 6.417839 3.623081 2.345834 2.644315 3.585698 28 C 7.574762 4.074994 1.341006 4.030287 4.588522 29 C 7.794413 3.615893 2.347044 4.940280 5.065955 30 C 6.857553 2.344731 3.605647 4.789937 4.649578 31 C 5.537844 1.354906 4.061305 3.675030 3.639858 32 H 8.034059 6.901147 6.642066 4.721643 3.120891 33 H 6.760365 3.395802 4.802957 4.210785 2.135760 34 H 4.205354 4.773924 5.746113 0.972757 3.140733 35 H 2.828366 2.243373 6.199582 3.356156 4.131417 36 H 2.455134 7.140583 10.644107 6.096369 6.852951 37 H 4.420621 8.617415 11.419629 6.632816 7.269946 38 H 6.775506 10.720859 12.782135 8.052002 8.784324 39 H 7.120267 9.737933 9.944893 5.875608 7.463046 40 H 4.914756 7.351048 8.118789 3.696949 5.610935 41 H 6.586720 4.512665 2.588674 2.254840 3.700624 42 H 8.827146 4.507285 2.583996 5.982534 6.027946 43 H 7.275863 2.555011 4.507107 5.755971 5.383192 44 H 4.111701 2.295065 6.112470 3.357627 2.080643 45 H 3.526743 3.830498 6.738974 2.718772 2.043214 46 H 4.207070 4.674928 5.559651 2.566785 5.119153 47 H 3.479413 4.404853 6.604568 3.910220 5.938444 48 H 4.615508 3.536433 4.889415 3.290628 5.219332 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436840 6.405721 0.000000 9 N 9.177505 11.272517 7.630926 0.000000 10 C 1.319218 1.359549 5.720215 9.960141 0.000000 11 C 2.202878 1.318052 5.640483 11.335047 2.086254 12 C 2.428617 3.600622 3.343692 10.006110 3.468297 13 C 3.282237 4.354647 2.974718 10.029509 4.250827 14 C 4.603910 5.853077 2.480027 10.054711 5.700595 15 C 5.696961 6.841718 3.169443 10.357562 6.707049 16 C 4.717206 6.410195 1.300509 8.887024 5.976549 17 C 6.056501 8.053248 2.307887 7.753946 7.374181 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247744 10.398063 6.490365 1.157463 9.113874 20 C 5.636008 7.865988 2.466336 5.387514 6.860070 21 C 6.546174 8.797809 3.730683 4.830941 7.734436 22 C 7.268111 9.521983 4.876204 3.507835 8.350133 23 C 7.187058 9.399133 5.083941 2.596179 8.171500 24 C 6.365434 8.529435 4.251001 3.510837 7.343896 25 C 5.534636 7.720459 2.869710 4.834514 6.643830 26 C 3.992308 4.266895 4.441667 11.393042 4.587087 27 C 4.337151 4.297058 5.230360 11.618148 4.655448 28 C 5.409004 4.840133 6.579277 12.950018 5.483263 29 C 6.104359 5.325975 7.232533 14.005833 6.175501 30 C 5.864741 5.297522 6.688172 13.827673 6.123236 31 C 4.876342 4.788326 5.350253 12.582664 5.378702 32 H 2.098565 2.150842 6.344215 9.674676 1.080385 33 H 3.230979 2.148501 6.123972 12.272655 3.147721 34 H 3.130895 4.877395 2.023063 8.197005 4.237164 35 H 5.105592 6.117027 3.321583 10.946902 6.145494 36 H 6.932569 8.954688 3.349821 7.703174 8.239626 37 H 6.911661 9.119072 4.066203 5.637298 8.128154 38 H 8.099688 10.338047 5.836170 3.483493 9.153915 39 H 6.624527 8.674321 4.894676 3.489131 7.477941 40 H 5.119060 7.192683 2.519454 5.651796 6.197732 41 H 4.123079 4.345937 5.001589 10.847178 4.440237 42 H 7.042406 6.034605 8.308235 15.017966 6.986516 43 H 6.661945 5.989367 7.432222 14.714617 6.902750 44 H 3.259394 3.979992 4.039790 10.911162 4.128402 45 H 2.504565 4.191965 2.723108 9.139628 3.742411 46 H 5.560755 6.838822 2.974259 9.622541 6.552438 47 H 6.609010 7.846260 3.468878 10.533196 7.683284 48 H 6.028147 6.827838 4.174204 11.317435 6.888938 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758568 2.549908 1.560319 0.000000 15 C 5.822713 3.914670 2.549685 1.534522 0.000000 16 C 5.430863 2.956587 2.519846 1.506410 2.483349 17 C 7.213098 4.763293 4.814465 3.913881 4.678585 18 C 6.663064 4.352664 4.273818 3.671169 4.347912 19 C 10.375076 8.932780 8.948905 8.928042 9.261633 20 C 7.379243 5.329557 5.293735 4.938767 5.480215 21 C 8.365613 6.359024 6.528084 6.144451 6.770229 22 C 9.247360 7.439754 7.599397 7.344418 7.884453 23 C 9.247120 7.634416 7.638528 7.541367 7.924464 24 C 8.364140 6.803439 6.618825 6.603723 6.863818 25 C 7.384436 5.606237 5.361149 5.240567 5.552965 26 C 3.205701 2.504700 1.524033 2.531524 3.010248 27 C 3.563774 3.561937 2.535709 3.626290 3.682866 28 C 4.200007 4.691985 3.806509 4.772755 4.695398 29 C 4.524839 5.047553 4.346576 5.123206 5.149166 30 C 4.242791 4.364588 3.842772 4.415540 4.690388 31 C 3.589836 3.090096 2.554055 3.111795 3.649902 32 H 3.129051 4.453272 5.177142 6.603828 7.549700 33 H 1.081621 2.862440 3.524235 4.819369 5.837326 34 H 4.268246 2.617547 1.931586 2.542241 3.114012 35 H 4.899235 2.769265 2.166085 1.093398 2.161026 36 H 8.139295 5.721685 5.872896 4.949942 5.678939 37 H 8.602088 6.501556 6.806652 6.302924 7.046974 38 H 10.085916 8.298519 8.558911 8.276392 8.866763 39 H 8.617541 7.270702 6.970695 7.085667 7.207243 40 H 6.831051 5.126558 4.649525 4.615086 4.773614 41 H 3.850624 3.808927 2.735910 3.877730 3.826517 42 H 5.347981 6.092032 5.429414 6.175790 6.119887 43 H 4.909747 5.041610 4.687471 5.084966 5.407200 44 H 2.750822 1.091680 2.187204 2.820508 4.242218 45 H 3.314889 1.091709 2.179466 2.760033 4.183186 46 H 5.977169 4.191800 2.764453 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171483 1.092275 48 H 5.787797 4.240590 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610428 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538579 4.937290 3.764350 2.456650 2.420234 25 C 4.154305 3.756811 2.486501 3.724373 1.399728 26 C 3.861526 6.237662 5.764881 10.338660 6.787232 27 C 4.890996 7.260240 6.598828 10.626973 7.436420 28 C 6.141498 8.544419 7.948745 11.976812 8.818227 29 C 6.575616 8.973481 8.566963 12.993208 9.585396 30 C 5.852703 8.172973 7.947435 12.766205 9.097032 31 C 4.503400 6.807078 6.584408 11.502322 7.754233 32 H 6.765166 7.987386 7.079938 8.921794 7.171925 33 H 5.695442 7.607636 7.195567 11.282220 8.062657 34 H 2.528594 4.285027 3.268252 7.144382 3.860618 35 H 2.120205 4.255056 4.326947 9.806613 5.702775 36 H 3.490095 1.079662 2.208108 6.599675 2.933985 37 H 4.817170 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877629 4.636229 2.672975 3.405275 40 H 3.772191 4.022552 2.682769 4.600787 2.148847 41 H 4.930737 7.192729 6.354900 9.899638 7.007739 42 H 7.641416 10.040507 9.645604 14.019823 10.659515 43 H 6.483960 8.708265 8.626722 13.635190 9.850063 44 H 3.354160 5.081509 4.947942 9.821611 6.066613 45 H 2.562932 3.917190 3.497394 8.054381 4.422382 46 H 2.755914 4.794823 4.180313 8.563276 5.076319 47 H 2.696837 4.495083 4.398511 9.429341 5.584005 48 H 3.437352 5.711765 5.402543 10.237520 6.526010 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095301 9.064671 7.974358 6.757410 27 C 8.753689 9.675560 9.449550 8.246417 7.150948 28 C 10.135474 11.061964 10.819604 9.598919 8.523088 29 C 10.860854 11.886314 11.773412 10.611647 9.455971 30 C 10.304105 11.426251 11.474102 10.408345 9.168041 31 C 8.939532 10.082262 10.184402 9.166581 7.897626 32 H 7.961478 8.409840 8.122397 7.342302 6.833070 33 H 9.074352 10.042613 10.102606 9.204908 8.143776 34 H 5.179018 6.061210 5.892638 4.777464 3.602364 35 H 6.795761 8.068052 8.396396 7.547402 6.171041 36 H 2.926240 4.245354 5.259351 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346640 9.153977 8.794090 7.535919 6.541459 42 H 11.940593 12.956672 12.818202 11.637416 10.501604 43 H 11.006190 12.180329 12.314512 11.298494 10.026353 44 H 7.009808 8.170428 8.493611 7.737361 6.503357 45 H 5.354455 6.448477 6.740299 6.029101 4.845213 46 H 6.433701 7.419187 7.289163 6.131981 4.900347 47 H 6.785122 7.937599 8.078417 7.110104 5.798150 48 H 7.830420 8.931622 8.923125 7.811584 6.529196 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489718 6.288512 7.070874 7.125295 33 H 3.023683 3.474732 3.842838 3.850831 3.438842 34 H 3.200933 3.614590 5.000958 5.882759 5.640112 35 H 2.739616 4.020366 4.968543 5.018159 4.061890 36 H 7.288551 8.333951 9.611404 10.006643 9.159531 37 H 8.325737 9.173668 10.536557 11.145114 10.464830 38 H 10.067708 10.692652 12.078849 12.871385 12.364743 39 H 8.216023 8.306852 9.612553 10.720281 10.656646 40 H 5.950269 6.228692 7.581901 8.567279 8.372379 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944689 4.015156 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350512 3.703027 4.814138 5.530170 5.300877 47 H 4.011209 4.738131 5.668115 6.001976 5.446020 48 H 2.670071 3.182457 3.949120 4.294574 3.925161 31 32 33 34 35 31 C 0.000000 32 H 6.418148 0.000000 33 H 2.992470 4.162024 0.000000 34 H 4.436631 4.862887 4.853651 0.000000 35 H 2.791643 7.124067 4.752217 3.541857 0.000000 36 H 7.798260 8.806755 8.537906 5.323972 5.198299 37 H 9.082753 8.425485 9.242992 5.706001 6.799975 38 H 11.007772 9.174154 10.884089 7.083641 8.937513 39 H 9.486312 7.381458 9.486359 5.055317 8.092461 40 H 7.157377 6.448789 7.553632 2.814714 5.629186 41 H 3.371398 5.128029 4.042780 3.179068 4.515192 42 H 3.388392 7.834741 4.611966 6.934997 6.025912 43 H 2.133653 7.924414 3.976081 6.558098 4.528851 44 H 2.785123 5.162859 2.717445 3.615226 2.595568 45 H 4.093636 4.587898 3.808333 2.507215 3.089918 46 H 4.294068 7.284417 6.152565 2.665230 3.062199 47 H 4.448210 8.523812 6.767994 3.942083 2.518461 48 H 3.120812 7.771656 5.644180 3.757193 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879628 10.194095 7.491499 5.571826 42 H 11.068994 12.228256 13.945840 11.707592 9.593806 43 H 9.642441 11.080585 13.085187 11.601546 9.275527 44 H 5.970023 7.005043 8.972220 8.267528 6.075648 45 H 4.825206 5.458143 7.269072 6.604386 4.537487 46 H 5.807194 6.869170 8.447665 6.360196 4.012890 47 H 5.387710 6.975032 8.873093 7.526421 5.129179 48 H 6.709994 8.108903 9.924232 8.078574 5.685013 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941258 4.488310 0.000000 45 H 4.550864 7.162900 6.057596 1.779488 0.000000 46 H 3.532102 6.495038 6.137282 4.755938 4.368281 47 H 4.903765 6.924685 6.030563 4.929584 4.843700 48 H 3.521069 5.198991 4.637164 4.447565 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368843 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241903485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000014 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2412 2070. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000004391 -0.000002156 2 9 -0.000001229 -0.000001887 -0.000000569 3 9 0.000001925 0.000004370 0.000001565 4 8 0.000000683 0.000001298 0.000000416 5 7 -0.000002834 0.000001000 0.000001394 6 7 -0.000003086 0.000002058 0.000001928 7 7 -0.000004198 0.000003260 0.000002843 8 7 0.000000772 -0.000001321 -0.000000940 9 7 0.000001266 0.000001546 0.000000421 10 6 -0.000003743 0.000003267 0.000002726 11 6 -0.000003504 0.000001946 0.000001971 12 6 -0.000002050 -0.000000311 0.000000430 13 6 0.000000015 -0.000000121 0.000000007 14 6 0.000000868 -0.000001590 -0.000001050 15 6 0.000002857 -0.000001228 -0.000001511 16 6 0.000000680 -0.000002189 -0.000001289 17 6 0.000000059 -0.000003854 -0.000001915 18 6 0.000000446 -0.000002288 -0.000001214 19 6 0.000000934 0.000001151 -0.000000022 20 6 0.000000621 -0.000001429 -0.000000910 21 6 -0.000000117 -0.000002202 -0.000000978 22 6 0.000000147 -0.000001480 -0.000000733 23 6 0.000001003 0.000000103 -0.000000147 24 6 0.000001659 0.000000924 0.000000091 25 6 0.000001549 0.000000143 -0.000000366 26 6 0.000000235 0.000000616 0.000000222 27 6 0.000000999 0.000002277 0.000000809 28 6 0.000001240 0.000002810 0.000000966 29 6 0.000000541 0.000001813 0.000000740 30 6 -0.000000270 0.000000232 0.000000184 31 6 -0.000000377 -0.000000346 -0.000000056 32 1 -0.000004113 0.000004259 0.000003328 33 1 -0.000003536 0.000001316 0.000001762 34 1 0.000000712 0.000000885 0.000000223 35 1 0.000000367 -0.000002482 -0.000001292 36 1 -0.000000242 -0.000004903 -0.000002311 37 1 -0.000000879 -0.000003425 -0.000001425 38 1 -0.000000558 -0.000002037 -0.000000867 39 1 0.000002336 0.000002191 0.000000347 40 1 0.000002072 0.000000769 -0.000000251 41 1 0.000001517 0.000003058 0.000001036 42 1 0.000000703 0.000002326 0.000000918 43 1 -0.000000767 -0.000000600 -0.000000062 44 1 -0.000002641 -0.000001312 0.000000210 45 1 -0.000002197 -0.000000881 0.000000226 46 1 0.000003489 -0.000000215 -0.000001165 47 1 0.000003556 -0.000002315 -0.000002193 48 1 0.000003128 -0.000000811 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000064 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 3.87D-11 DEPred=-3.55D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.58595279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 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2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 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0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 0.00000 0.00000 0.00000 0.00000 3.10447 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00112 D109 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.119903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964096 7.929987 6.648896 2 9 0 -2.037578 10.789914 2.893207 3 9 0 2.327154 9.578282 -0.075637 4 8 0 1.106931 8.410617 4.411582 5 7 0 1.141238 11.148697 5.065991 6 7 0 2.166186 10.869347 5.895498 7 7 0 2.746588 12.498022 4.439402 8 7 0 -0.478315 7.356329 6.487916 9 7 0 3.707246 4.246958 12.059622 10 6 0 3.101841 11.703148 5.483598 11 6 0 1.507978 12.114945 4.202005 12 6 0 -0.087025 10.386195 5.128825 13 6 0 -0.047944 9.169283 4.169092 14 6 0 -1.327978 8.296888 4.356261 15 6 0 -1.292843 7.067504 3.438581 16 6 0 -1.457400 7.851007 5.789339 17 6 0 -2.195833 7.247711 8.025666 18 6 0 -0.874408 7.014086 7.765979 19 6 0 2.936613 4.718631 11.336179 20 6 0 0.109132 6.433435 8.698343 21 6 0 -0.140591 6.390757 10.075618 22 6 0 0.781083 5.827112 10.943561 23 6 0 1.976445 5.303279 10.438307 24 6 0 2.241937 5.350151 9.065995 25 6 0 1.311234 5.912847 8.205214 26 6 0 0.046139 9.669475 2.732556 27 6 0 1.161524 9.374763 1.949906 28 6 0 1.245207 9.874592 0.659133 29 6 0 0.256642 10.669340 0.100949 30 6 0 -0.860708 10.970338 0.873259 31 6 0 -0.943757 10.468641 2.161012 32 1 0 4.072692 11.744315 5.955810 33 1 0 0.845848 12.498942 3.437784 34 1 0 1.017199 8.018958 5.297475 35 1 0 -2.197829 8.911675 4.109453 36 1 0 -2.752739 7.038298 8.926594 37 1 0 -1.053491 6.817958 10.477067 38 1 0 0.588026 5.797030 12.009906 39 1 0 3.171631 4.944554 8.683159 40 1 0 1.506334 5.947766 7.139660 41 1 0 1.960000 8.766607 2.354922 42 1 0 0.366805 11.039861 -0.911013 43 1 0 -1.666948 11.587348 0.494289 44 1 0 -0.928759 11.038039 4.887270 45 1 0 -0.183404 10.043605 6.160897 46 1 0 -0.398627 6.477193 3.647683 47 1 0 -2.175046 6.444785 3.602913 48 1 0 -1.273694 7.373796 2.390235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810698 0.000000 3 F 8.713986 5.415992 0.000000 4 O 4.670101 4.225452 4.794530 0.000000 5 N 5.451555 3.867116 5.505356 2.815406 0.000000 6 N 5.960473 5.166400 6.111237 3.060945 1.347826 7 N 7.639419 5.310047 5.393180 4.404104 2.188708 8 N 2.556190 5.209869 7.475825 2.817036 4.361981 9 N 9.345986 12.642643 13.326371 9.087916 10.155258 10 C 7.238111 5.827327 6.001690 3.996203 2.079849 11 C 6.595498 4.004950 5.040231 3.731864 1.347073 12 C 4.076900 2.994266 5.793739 2.417205 1.447061 13 C 4.023584 2.865827 4.881198 1.402895 2.477229 14 C 2.840365 2.976447 5.885889 2.438192 3.838432 15 C 3.720630 3.835153 5.635434 2.917122 5.022883 16 C 1.736435 4.166696 7.190569 2.964317 4.260389 17 C 1.717912 6.238138 9.566613 5.032117 5.925657 18 C 2.540383 6.273256 8.849635 4.138597 5.333645 19 C 8.191568 11.527654 12.418422 8.057825 9.158841 20 C 3.985552 7.568809 9.580835 4.825057 6.040937 21 C 4.699344 8.633549 10.922365 6.141454 7.026908 22 C 6.073927 9.868254 11.742416 7.031887 7.936926 23 C 6.757824 10.155987 11.355249 6.836156 7.982999 24 C 6.292909 9.274081 10.072427 5.684915 7.129846 25 C 4.976889 7.950958 9.112629 4.546674 6.107188 26 C 5.236893 2.371300 3.619019 2.351410 2.971912 27 C 6.417837 3.623081 2.345834 2.644316 3.585700 28 C 7.574760 4.074994 1.341006 4.030287 4.588525 29 C 7.794409 3.615893 2.347043 4.940281 5.065959 30 C 6.857547 2.344731 3.605647 4.789938 4.649581 31 C 5.537838 1.354906 4.061304 3.675031 3.639861 32 H 8.034043 6.901146 6.642060 4.721644 3.120891 33 H 6.760344 3.395803 4.802984 4.210801 2.135761 34 H 4.205349 4.773925 5.746113 0.972757 3.140739 35 H 2.828365 2.243371 6.199582 3.356156 4.131417 36 H 2.455135 7.140576 10.644106 6.096364 6.852933 37 H 4.420623 8.617411 11.419619 6.632804 7.269929 38 H 6.775507 10.720861 12.782127 8.051995 8.784323 39 H 7.120265 9.737948 9.944903 5.875624 7.463095 40 H 4.914753 7.351059 8.118799 3.696968 5.610979 41 H 6.586719 4.512665 2.588674 2.254840 3.700625 42 H 8.827142 4.507285 2.583996 5.982535 6.027949 43 H 7.275856 2.555011 4.507107 5.755972 5.383195 44 H 4.111679 2.295067 6.112471 3.357627 2.080642 45 H 3.526722 3.830500 6.738975 2.718771 2.043214 46 H 4.207080 4.674928 5.559654 2.566783 5.119154 47 H 3.479431 4.404852 6.604569 3.910219 5.938444 48 H 4.615518 3.536433 4.889416 3.290625 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436850 6.405733 0.000000 9 N 9.177545 11.272563 7.630925 0.000000 10 C 1.319218 1.359549 5.720227 9.960190 0.000000 11 C 2.202878 1.318052 5.640494 11.335085 2.086254 12 C 2.428617 3.600622 3.343699 10.006132 3.468298 13 C 3.282235 4.354651 2.974721 10.029517 4.250828 14 C 4.603909 5.853079 2.480026 10.054709 5.700596 15 C 5.696958 6.841723 3.169435 10.357544 6.707051 16 C 4.717205 6.410195 1.300509 8.887023 5.976550 17 C 6.056490 8.053234 2.307887 7.753945 7.374169 18 C 5.254232 7.365547 1.381110 6.861773 6.557981 19 C 8.247780 10.398104 6.490365 1.157463 9.113917 20 C 5.636020 7.866001 2.466336 5.387514 6.860085 21 C 6.546174 8.797808 3.730683 4.830941 7.734437 22 C 7.268121 9.521992 4.876204 3.507835 8.350144 23 C 7.187088 9.399166 5.083941 2.596179 8.171535 24 C 6.365478 8.529484 4.251002 3.510836 7.343948 25 C 5.534674 7.720499 2.869710 4.834513 6.643873 26 C 3.992305 4.266900 4.441669 11.393048 4.587087 27 C 4.337145 4.297065 5.230361 11.618152 4.655447 28 C 5.408999 4.840142 6.579277 12.950021 5.483263 29 C 6.104356 5.325982 7.232534 14.005838 6.175502 30 C 5.864740 5.297526 6.688173 13.827681 6.123236 31 C 4.876341 4.788329 5.350254 12.582673 5.378703 32 H 2.098565 2.150842 6.344228 9.674732 1.080385 33 H 3.230980 2.148501 6.123983 12.272690 3.147721 34 H 3.130898 4.877407 2.023063 8.197009 4.237172 35 H 5.105592 6.117027 3.321583 10.946903 6.145494 36 H 6.932554 8.954668 3.349821 7.703172 8.239609 37 H 6.911645 9.119052 4.066202 5.637299 8.128135 38 H 8.099690 10.338047 5.836169 3.483494 9.153917 39 H 6.624587 8.674389 4.894676 3.489129 7.478012 40 H 5.119112 7.192738 2.519455 5.651795 6.197790 41 H 4.123071 4.345946 5.001590 10.847180 4.440235 42 H 7.042403 6.034612 8.308236 15.017971 6.986517 43 H 6.661945 5.989370 7.432223 14.714626 6.902750 44 H 3.259396 3.979989 4.039796 10.911184 4.128403 45 H 2.504568 4.191964 2.723117 9.139652 3.742412 46 H 5.560752 6.838829 2.974248 9.622518 6.552440 47 H 6.609008 7.846265 3.468868 10.533172 7.683286 48 H 6.028144 6.827844 4.174197 11.317417 6.888939 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331501 1.550319 0.000000 14 C 4.758572 2.549907 1.560319 0.000000 15 C 5.822721 3.914669 2.549685 1.534521 0.000000 16 C 5.430862 2.956584 2.519845 1.506410 2.483349 17 C 7.213083 4.763281 4.814460 3.913882 4.678591 18 C 6.663065 4.352663 4.273817 3.671168 4.347909 19 C 10.375109 8.932800 8.948912 8.928041 9.261617 20 C 7.379253 5.329564 5.293737 4.938766 5.480207 21 C 8.365610 6.359022 6.528081 6.144450 6.770224 22 C 9.247367 7.439758 7.599396 7.344416 7.884444 23 C 9.247147 7.634432 7.638534 7.541365 7.924450 24 C 8.364181 6.803463 6.618836 6.603722 6.863801 25 C 7.384470 5.606259 5.361159 5.240565 5.552949 26 C 3.205710 2.504700 1.524034 2.531524 3.010248 27 C 3.563787 3.561937 2.535709 3.626290 3.682867 28 C 4.200021 4.691985 3.806509 4.772755 4.695399 29 C 4.524851 5.047555 4.346577 5.123205 5.149166 30 C 4.242799 4.364590 3.842772 4.415539 4.690387 31 C 3.589843 3.090098 2.554055 3.111794 3.649901 32 H 3.129051 4.453273 5.177142 6.603829 7.549700 33 H 1.081621 2.862440 3.524244 4.819375 5.837338 34 H 4.268258 2.617550 1.931587 2.542240 3.114008 35 H 4.899236 2.769264 2.166085 1.093398 2.161026 36 H 8.139274 5.721669 5.872890 4.949942 5.678947 37 H 8.602069 6.501543 6.806644 6.302923 7.046974 38 H 10.085915 8.298518 8.558908 8.276390 8.866757 39 H 8.617598 7.270735 6.970711 7.085666 7.207221 40 H 6.831099 5.126588 4.649541 4.615085 4.773593 41 H 3.850638 3.808926 2.735910 3.877731 3.826520 42 H 5.347994 6.092034 5.429415 6.175789 6.119887 43 H 4.909753 5.041612 4.687471 5.084964 5.407199 44 H 2.750818 1.091680 2.187204 2.820506 4.242217 45 H 3.314888 1.091710 2.179466 2.760033 4.183185 46 H 5.977179 4.191799 2.764453 2.162653 1.091702 47 H 6.787804 4.714123 3.502572 2.171483 1.092275 48 H 5.787807 4.240591 2.809016 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316258 5.197073 4.265626 1.438717 2.791342 24 C 5.538578 4.937289 3.764350 2.456650 2.420234 25 C 4.154305 3.756810 2.486501 3.724373 1.399728 26 C 3.861525 6.237659 5.764880 10.338666 6.787233 27 C 4.890996 7.260238 6.598827 10.626977 7.436420 28 C 6.141498 8.544417 7.948743 11.976815 8.818227 29 C 6.575616 8.973478 8.566962 12.993213 9.585396 30 C 5.852701 8.172969 7.947434 12.766212 9.097033 31 C 4.503399 6.807074 6.584407 11.502329 7.754235 32 H 6.765167 7.987375 7.079942 8.921843 7.171941 33 H 5.695442 7.607621 7.195567 11.282250 8.062667 34 H 2.528592 4.285022 3.268249 7.144386 3.860617 35 H 2.120205 4.255056 4.326947 9.806614 5.702776 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738430 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184626 5.877627 4.636228 2.672974 3.405275 40 H 3.772190 4.022550 2.682769 4.600787 2.148847 41 H 4.930737 7.192727 6.354899 9.899640 7.007738 42 H 7.641416 10.040505 9.645603 14.019828 10.659515 43 H 6.483958 8.708261 8.626721 13.635198 9.850065 44 H 3.354156 5.081494 4.947940 9.821631 6.066619 45 H 2.562929 3.917174 3.497393 8.054402 4.422390 46 H 2.755913 4.794828 4.180309 8.563255 5.076307 47 H 2.696838 4.495093 4.398508 9.429319 5.583995 48 H 3.437352 5.711770 5.402540 10.237505 6.526002 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043968 9.095301 9.064676 7.974367 6.757418 27 C 8.753684 9.675556 9.449552 8.246425 7.150955 28 C 10.135469 11.061960 10.819606 9.598925 8.523093 29 C 10.860851 11.886313 11.773415 10.611655 9.455977 30 C 10.304103 11.426252 11.474108 10.408354 9.168048 31 C 8.939531 10.082263 10.184408 9.166591 7.897634 32 H 7.961479 8.409854 8.122437 7.342360 6.833117 33 H 9.074349 10.042618 10.102630 9.204946 8.143808 34 H 5.179012 6.061206 5.892641 4.777474 3.602375 35 H 6.795762 8.068053 8.396398 7.547403 6.171041 36 H 2.926241 4.245354 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346634 9.153972 8.794091 7.535925 6.541465 42 H 11.940589 12.956670 12.818205 11.637423 10.501610 43 H 11.006189 12.180331 12.314518 11.298502 10.026360 44 H 7.009807 8.170433 8.493627 7.737384 6.503376 45 H 5.354453 6.448482 6.740318 6.029128 4.845238 46 H 6.433693 7.419175 7.289144 6.131958 4.900326 47 H 6.785118 7.937589 8.078399 7.110079 5.798127 48 H 7.830415 8.931614 8.923111 7.811567 6.529181 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559448 5.489713 6.288508 7.070871 7.125293 33 H 3.023700 3.474756 3.842864 3.850854 3.438859 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739616 4.020366 4.968542 5.018158 4.061888 36 H 7.288546 8.333948 9.611402 10.006640 9.159526 37 H 8.325730 9.173659 10.536548 11.145107 10.464824 38 H 10.067705 10.692646 12.078843 12.871382 12.364742 39 H 8.216037 8.306864 9.612564 10.720292 10.656659 40 H 5.950282 6.228704 7.581912 8.567289 8.372389 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732432 3.970375 4.894577 4.944692 4.015159 45 H 3.456325 4.470864 5.686730 6.108040 5.410793 46 H 3.350513 3.703030 4.814140 5.530172 5.300878 47 H 4.011210 4.738132 5.668117 6.001976 5.446019 48 H 2.670072 3.182459 3.949121 4.294574 3.925161 31 32 33 34 35 31 C 0.000000 32 H 6.418146 0.000000 33 H 2.992482 4.162024 0.000000 34 H 4.436632 4.862894 4.853665 0.000000 35 H 2.791642 7.124067 4.752219 3.541856 0.000000 36 H 7.798255 8.806740 8.537885 5.323967 5.198299 37 H 9.082747 8.425467 9.242973 5.705990 6.799976 38 H 11.007771 9.174158 10.884087 7.083634 8.937514 39 H 9.486325 7.381538 9.486411 5.055333 8.092462 40 H 7.157388 6.448851 7.553677 2.814735 5.629186 41 H 3.371398 5.128023 4.042802 3.179068 4.515192 42 H 3.388392 7.834738 4.611988 6.934998 6.025910 43 H 2.133653 7.924414 3.976092 6.558098 4.528849 44 H 2.785126 5.162859 2.717439 3.615227 2.595566 45 H 4.093638 4.587901 3.808330 2.507217 3.089918 46 H 4.294068 7.284417 6.152579 2.665223 3.062199 47 H 4.448210 8.523812 6.768003 3.942078 2.518461 48 H 3.120812 7.771654 5.644195 3.757189 2.484916 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288178 4.957761 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482345 0.000000 41 H 8.269452 8.879617 10.194088 7.491511 5.571840 42 H 11.068991 12.228248 13.945836 11.707602 9.593815 43 H 9.642436 11.080581 13.085187 11.601559 9.275536 44 H 5.970005 7.005031 8.972221 8.267559 6.075674 45 H 4.825187 5.458129 7.269072 6.604422 4.537520 46 H 5.807201 6.869167 8.447655 6.360168 4.012864 47 H 5.387723 6.975036 8.873087 7.526390 5.129149 48 H 6.710001 8.108902 9.924226 8.078553 5.684994 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941260 4.488313 0.000000 45 H 4.550863 7.162902 6.057598 1.779488 0.000000 46 H 3.532106 6.495039 6.137281 4.755936 4.368279 47 H 4.903768 6.924684 6.030561 4.929582 4.843699 48 H 3.521071 5.198991 4.637163 4.447566 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368843 0.0723248 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2237056893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000011 0.000008 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1285 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2255 855. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000166 -0.000004230 -0.000002061 2 9 -0.000001177 -0.000001928 -0.000000580 3 9 0.000001991 0.000004336 0.000001540 4 8 0.000000781 0.000001461 0.000000243 5 7 -0.000002782 0.000001081 0.000001459 6 7 -0.000003275 0.000002164 0.000001977 7 7 -0.000004221 0.000003694 0.000002985 8 7 0.000000869 -0.000001235 -0.000000739 9 7 0.000001356 0.000001619 0.000000593 10 6 -0.000003737 0.000002895 0.000002555 11 6 -0.000003326 0.000001596 0.000001630 12 6 -0.000002200 -0.000000206 0.000000589 13 6 0.000000217 -0.000000166 -0.000000055 14 6 0.000000611 -0.000001551 -0.000001136 15 6 0.000002909 -0.000001256 -0.000001584 16 6 0.000000765 -0.000002312 -0.000001369 17 6 0.000000112 -0.000004102 -0.000002080 18 6 0.000000421 -0.000002223 -0.000001142 19 6 0.000001050 0.000000983 -0.000000093 20 6 0.000000573 -0.000001442 -0.000000937 21 6 -0.000000207 -0.000002187 -0.000000988 22 6 -0.000000057 -0.000001447 -0.000000582 23 6 0.000000932 0.000000168 -0.000000171 24 6 0.000001858 0.000000893 -0.000000081 25 6 0.000001435 0.000000206 -0.000000407 26 6 0.000000250 0.000000666 0.000000386 27 6 0.000000915 0.000002319 0.000000816 28 6 0.000001272 0.000002802 0.000000959 29 6 0.000000429 0.000001800 0.000000845 30 6 -0.000000286 0.000000262 0.000000130 31 6 -0.000000331 -0.000000274 0.000000013 32 1 -0.000004122 0.000004269 0.000003333 33 1 -0.000003584 0.000001261 0.000001772 34 1 0.000000683 0.000000828 0.000000303 35 1 0.000000354 -0.000002509 -0.000001276 36 1 -0.000000245 -0.000004908 -0.000002360 37 1 -0.000000850 -0.000003488 -0.000001436 38 1 -0.000000569 -0.000002050 -0.000000847 39 1 0.000002383 0.000002238 0.000000344 40 1 0.000002110 0.000000790 -0.000000223 41 1 0.000001535 0.000002987 0.000001028 42 1 0.000000712 0.000002352 0.000000892 43 1 -0.000000721 -0.000000580 -0.000000064 44 1 -0.000002572 -0.000001326 0.000000253 45 1 -0.000002224 -0.000000926 0.000000173 46 1 0.000003487 -0.000000248 -0.000001138 47 1 0.000003551 -0.000002299 -0.000002189 48 1 0.000003091 -0.000000779 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000073 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -5.91D-12 DEPred=-1.12D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.00313467D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94858 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13176 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 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-0.00001 -0.01013 D11 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D12 -3.07273 -0.00000 0.00000 -0.00001 -0.00001 -3.07274 D13 0.07424 0.00000 0.00000 -0.00000 -0.00000 0.07424 D14 -1.58701 -0.00000 0.00000 -0.00002 -0.00002 -1.58703 D15 2.55857 0.00000 0.00000 -0.00002 -0.00002 2.55855 D16 0.50388 -0.00000 0.00000 -0.00002 -0.00002 0.50386 D17 1.46812 -0.00000 0.00000 -0.00001 -0.00001 1.46810 D18 -0.66949 -0.00000 0.00000 -0.00002 -0.00002 -0.66951 D19 -2.72418 -0.00000 0.00000 -0.00002 -0.00002 -2.72420 D20 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D21 3.13123 -0.00000 0.00000 -0.00000 -0.00000 3.13123 D22 -0.00207 -0.00000 0.00000 -0.00001 -0.00001 -0.00208 D23 -3.13691 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D24 0.00720 0.00000 0.00000 0.00001 0.00001 0.00720 D25 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D26 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00576 D27 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12774 D28 0.01187 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10447 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.427972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964113 7.929943 6.648882 2 9 0 -2.037572 10.789929 2.893221 3 9 0 2.327144 9.578281 -0.075640 4 8 0 1.106924 8.410603 4.411574 5 7 0 1.141255 11.148677 5.065990 6 7 0 2.166198 10.869326 5.895502 7 7 0 2.746617 12.497987 4.439395 8 7 0 -0.478319 7.356335 6.487916 9 7 0 3.707265 4.247025 12.059641 10 6 0 3.101861 11.703115 5.483596 11 6 0 1.508006 12.114914 4.201995 12 6 0 -0.087014 10.386187 5.128830 13 6 0 -0.047948 9.169278 4.169092 14 6 0 -1.327989 8.296892 4.356262 15 6 0 -1.292870 7.067516 3.438570 16 6 0 -1.457408 7.851000 5.789336 17 6 0 -2.195848 7.247665 8.025650 18 6 0 -0.874416 7.014070 7.765973 19 6 0 2.936627 4.718681 11.336191 20 6 0 0.109128 6.433434 8.698341 21 6 0 -0.140607 6.390736 10.075613 22 6 0 0.781072 5.827107 10.943561 23 6 0 1.976453 5.303309 10.438314 24 6 0 2.241958 5.350200 9.066005 25 6 0 1.311249 5.912880 8.205220 26 6 0 0.046135 9.669476 2.732559 27 6 0 1.161516 9.374759 1.949904 28 6 0 1.245201 9.874595 0.659134 29 6 0 0.256640 10.669355 0.100958 30 6 0 -0.860705 10.970358 0.873272 31 6 0 -0.943755 10.468654 2.161022 32 1 0 4.072712 11.744279 5.955812 33 1 0 0.845880 12.498907 3.437770 34 1 0 1.017194 8.018947 5.297470 35 1 0 -2.197835 8.911689 4.109463 36 1 0 -2.752758 7.038233 8.926571 37 1 0 -1.053522 6.817911 10.477057 38 1 0 0.588005 5.797011 12.009903 39 1 0 3.171666 4.944630 8.683175 40 1 0 1.506360 5.947813 7.139668 41 1 0 1.959987 8.766594 2.354914 42 1 0 0.366805 11.039882 -0.911002 43 1 0 -1.666940 11.587377 0.494307 44 1 0 -0.928744 11.038038 4.887283 45 1 0 -0.183390 10.043593 6.160901 46 1 0 -0.398657 6.477196 3.647657 47 1 0 -2.175076 6.444802 3.602905 48 1 0 -1.273731 7.373818 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810716 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670109 4.225452 4.794528 0.000000 5 N 5.451591 3.867114 5.505346 2.815403 0.000000 6 N 5.960507 5.166399 6.111239 3.060952 1.347826 7 N 7.639456 5.310045 5.393161 4.404098 2.188708 8 N 2.556190 5.209863 7.475823 2.817032 4.361967 9 N 9.345987 12.642626 13.326367 9.087908 10.155213 10 C 7.238146 5.827326 6.001684 3.996204 2.079849 11 C 6.595535 4.004947 5.040204 3.731851 1.347073 12 C 4.076934 2.994266 5.793736 2.417204 1.447061 13 C 4.023597 2.865827 4.881198 1.402894 2.477227 14 C 2.840363 2.976446 5.885890 2.438194 3.838432 15 C 3.720610 3.835146 5.635433 2.917127 5.022882 16 C 1.736436 4.166699 7.190568 2.964318 4.260394 17 C 1.717912 6.238149 9.566614 5.032123 5.925685 18 C 2.540383 6.273257 8.849635 4.138599 5.333649 19 C 8.191569 11.527639 12.418416 8.057817 9.158801 20 C 3.985553 7.568804 9.580835 4.825056 6.040925 21 C 4.699343 8.633547 10.922370 6.141460 7.026912 22 C 6.073927 9.868248 11.742419 7.031890 7.936918 23 C 6.757824 10.155975 11.355245 6.836150 7.982966 24 C 6.292911 9.274065 10.072417 5.684901 7.129797 25 C 4.976891 7.950946 9.112620 4.546660 6.107146 26 C 5.236903 2.371300 3.619019 2.351409 2.971906 27 C 6.417842 3.623081 2.345834 2.644314 3.585692 28 C 7.574766 4.074995 1.341005 4.030285 4.588515 29 C 7.794417 3.615893 2.347044 4.940279 5.065949 30 C 6.857559 2.344731 3.605648 4.789936 4.649573 31 C 5.537851 1.354906 4.061305 3.675030 3.639855 32 H 8.034078 6.901146 6.642060 4.721649 3.120891 33 H 6.760379 3.395796 4.802942 4.210781 2.135760 34 H 4.205359 4.773924 5.746111 0.972757 3.140730 35 H 2.828366 2.243371 6.199586 3.356157 4.131414 36 H 2.455134 7.140590 10.644108 6.096371 6.852968 37 H 4.420622 8.617415 11.419630 6.632818 7.269954 38 H 6.775506 10.720857 12.782134 8.052003 8.784324 39 H 7.120268 9.737928 9.944886 5.875602 7.463028 40 H 4.914756 7.351044 8.118784 3.696942 5.610920 41 H 6.586722 4.512665 2.588674 2.254838 3.700619 42 H 8.827150 4.507285 2.583996 5.982533 6.027939 43 H 7.275870 2.555011 4.507107 5.755971 5.383188 44 H 4.111716 2.295068 6.112471 3.357627 2.080643 45 H 3.526764 3.830501 6.738971 2.718770 2.043214 46 H 4.207064 4.674921 5.559645 2.566788 5.119153 47 H 3.479396 4.404848 6.604571 3.910222 5.938444 48 H 4.615497 3.536421 4.889422 3.290636 5.219333 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436838 6.405719 0.000000 9 N 9.177493 11.272504 7.630926 0.000000 10 C 1.319218 1.359549 5.720214 9.960128 0.000000 11 C 2.202878 1.318052 5.640478 11.335034 2.086254 12 C 2.428616 3.600623 3.343687 10.006098 3.468297 13 C 3.282240 4.354648 2.974715 10.029504 4.250829 14 C 4.603914 5.853078 2.480028 10.054713 5.700597 15 C 5.696967 6.841719 3.169452 10.357576 6.707054 16 C 4.717212 6.410199 1.300509 8.887024 5.976554 17 C 6.056518 8.053264 2.307886 7.753945 7.374198 18 C 5.254236 7.365550 1.381110 6.861773 6.557984 19 C 8.247733 10.398052 6.490365 1.157463 9.113862 20 C 5.636008 7.865988 2.466337 5.387514 6.860071 21 C 6.546178 8.797813 3.730683 4.830940 7.734442 22 C 7.268111 9.521983 4.876204 3.507834 8.350134 23 C 7.187050 9.399125 5.083942 2.596179 8.171492 24 C 6.365421 8.529422 4.251002 3.510837 7.343883 25 C 5.534627 7.720449 2.869711 4.834514 6.643820 26 C 3.992307 4.266892 4.441664 11.393037 4.587085 27 C 4.337149 4.297053 5.230358 11.618144 4.655444 28 C 5.409000 4.840125 6.579275 12.950014 5.483257 29 C 6.104354 5.325966 7.232531 14.005828 6.175494 30 C 5.864737 5.297514 6.688170 13.827668 6.123230 31 C 4.876340 4.788321 5.350250 12.582659 5.378699 32 H 2.098565 2.150842 6.344215 9.674663 1.080385 33 H 3.230979 2.148501 6.123965 12.272642 3.147721 34 H 3.130897 4.877396 2.023061 8.197001 4.237166 35 H 5.105591 6.117025 3.321581 10.946900 6.145493 36 H 6.932589 8.954707 3.349821 7.703172 8.239646 37 H 6.911672 9.119083 4.066202 5.637297 8.128165 38 H 8.099690 10.338049 5.836170 3.483491 9.153918 39 H 6.624508 8.674302 4.894677 3.489132 7.477920 40 H 5.119046 7.192668 2.519456 5.651796 6.197717 41 H 4.123078 4.345934 5.001587 10.847174 4.440234 42 H 7.042401 6.034595 8.308234 15.017961 6.986508 43 H 6.661941 5.989359 7.432220 14.714612 6.902744 44 H 3.259392 3.979992 4.039783 10.911148 4.128401 45 H 2.504563 4.191965 2.723101 9.139613 3.742410 46 H 5.560764 6.838824 2.974273 9.622563 6.552444 47 H 6.609015 7.846262 3.468886 10.533211 7.683288 48 H 6.028155 6.827840 4.174212 11.317452 6.888944 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550319 0.000000 14 C 4.758566 2.549909 1.560319 0.000000 15 C 5.822710 3.914671 2.549686 1.534522 0.000000 16 C 5.430865 2.956589 2.519847 1.506410 2.483349 17 C 7.213111 4.763304 4.814469 3.913881 4.678581 18 C 6.663067 4.352665 4.273818 3.671170 4.347916 19 C 10.375064 8.932769 8.948900 8.928043 9.261647 20 C 7.379241 5.329553 5.293733 4.938769 5.480224 21 C 8.365615 6.359022 6.528083 6.144452 6.770236 22 C 9.247359 7.439750 7.599395 7.344419 7.884462 23 C 9.247111 7.634407 7.638524 7.541368 7.924476 24 C 8.364127 6.803427 6.618820 6.603726 6.863834 25 C 7.384425 5.606228 5.361144 5.240569 5.552979 26 C 3.205694 2.504699 1.524033 2.531524 3.010246 27 C 3.563764 3.561935 2.535709 3.626291 3.682867 28 C 4.199995 4.691983 3.806509 4.772756 4.695398 29 C 4.524827 5.047552 4.346576 5.123206 5.149163 30 C 4.242782 4.364587 3.842772 4.415540 4.690383 31 C 3.589829 3.090096 2.554055 3.111794 3.649897 32 H 3.129050 4.453272 5.177145 6.603832 7.549708 33 H 1.081621 2.862440 3.524229 4.819364 5.837317 34 H 4.268243 2.617545 1.931586 2.542245 3.114021 35 H 4.899231 2.769263 2.166085 1.093398 2.161026 36 H 8.139313 5.721698 5.872900 4.949941 5.678934 37 H 8.602096 6.501558 6.806653 6.302924 7.046978 38 H 10.085917 8.298515 8.558910 8.276392 8.866771 39 H 8.617522 7.270688 6.970688 7.085670 7.207261 40 H 6.831036 5.126546 4.649519 4.615090 4.773631 41 H 3.850616 3.808924 2.735909 3.877731 3.826520 42 H 5.347969 6.092031 5.429414 6.175790 6.119884 43 H 4.909738 5.041610 4.687472 5.084966 5.407195 44 H 2.750824 1.091679 2.187205 2.820507 4.242217 45 H 3.314891 1.091709 2.179466 2.760035 4.183189 46 H 5.977165 4.191801 2.764452 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171483 1.092275 48 H 5.787794 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722122 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456649 2.420234 25 C 4.154306 3.756810 2.486501 3.724372 1.399728 26 C 3.861526 6.237665 5.764880 10.338655 6.787230 27 C 4.890996 7.260241 6.598827 10.626969 7.436418 28 C 6.141499 8.544421 7.948744 11.976808 8.818225 29 C 6.575617 8.973483 8.566962 12.993203 9.585394 30 C 5.852703 8.172977 7.947435 12.766200 9.097030 31 C 4.503401 6.807082 6.584408 11.502317 7.754232 32 H 6.765172 7.987403 7.079945 8.921782 7.171927 33 H 5.695441 7.607647 7.195568 11.282208 8.062654 34 H 2.528595 4.285030 3.268252 7.144378 3.860617 35 H 2.120205 4.255055 4.326945 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599674 2.933984 37 H 4.817169 2.738430 2.724066 4.589789 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930736 7.192729 6.354898 9.899634 7.007737 42 H 7.641417 10.040510 9.645604 14.019818 10.659514 43 H 6.483962 8.708270 8.626723 13.635185 9.850062 44 H 3.354161 5.081518 4.947941 9.821598 6.066607 45 H 2.562937 3.917204 3.497396 8.054367 4.422377 46 H 2.755917 4.794824 4.180323 8.563296 5.076334 47 H 2.696835 4.495074 4.398513 9.429354 5.584012 48 H 3.437352 5.711760 5.402547 10.237536 6.526019 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043970 9.095300 9.064668 7.974354 6.757406 27 C 8.753689 9.675558 9.449547 8.246413 7.150944 28 C 10.135473 11.061962 10.819600 9.598914 8.523084 29 C 10.860853 11.886312 11.773408 10.611643 9.455967 30 C 10.304104 11.426249 11.474099 10.408341 9.168038 31 C 8.939531 10.082260 10.184398 9.166577 7.897623 32 H 7.961485 8.409842 8.122390 7.342289 6.833061 33 H 9.074353 10.042610 10.102596 9.204894 8.143765 34 H 5.179018 6.061209 5.892635 4.777459 3.602360 35 H 6.795759 8.068049 8.396395 7.547402 6.171041 36 H 2.926240 4.245354 5.259350 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346639 9.153975 8.794087 7.535913 6.541454 42 H 11.940592 12.956670 12.818198 11.637411 10.501601 43 H 11.006189 12.180328 12.314508 11.298490 10.026350 44 H 7.009803 8.170420 8.493599 7.737349 6.503346 45 H 5.354453 6.448471 6.740288 6.029086 4.845201 46 H 6.433714 7.419203 7.289182 6.132003 4.900368 47 H 6.785126 7.937606 8.078429 7.110120 5.798164 48 H 7.830427 8.931632 8.923139 7.811601 6.529212 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559450 5.489716 6.288508 7.070868 7.125290 33 H 3.023672 3.474719 3.842822 3.850815 3.438828 34 H 3.200932 3.614589 5.000957 5.882758 5.640112 35 H 2.739619 4.020369 4.968547 5.018163 4.061892 36 H 7.288554 8.333953 9.611407 10.006646 9.159536 37 H 8.325738 9.173669 10.536558 11.145114 10.464830 38 H 10.067707 10.692651 12.078848 12.871384 12.364741 39 H 8.216017 8.306845 9.612546 10.720274 10.656640 40 H 5.950264 6.228686 7.581896 8.567275 8.372375 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970375 4.894576 4.944691 4.015158 45 H 3.456323 4.470861 5.686727 6.108036 5.410791 46 H 3.350506 3.703022 4.814131 5.530161 5.300868 47 H 4.011210 4.738133 5.668118 6.001977 5.446019 48 H 2.670072 3.182464 3.949125 4.294573 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418145 0.000000 33 H 2.992458 4.162024 0.000000 34 H 4.436631 4.862890 4.853646 0.000000 35 H 2.791645 7.124067 4.752211 3.541859 0.000000 36 H 7.798265 8.806777 8.537921 5.323975 5.198298 37 H 9.082754 8.425499 9.242998 5.706003 6.799971 38 H 11.007770 9.174159 10.884089 7.083641 8.937510 39 H 9.486306 7.381437 9.486340 5.055311 8.092461 40 H 7.157372 6.448774 7.553616 2.814706 5.629188 41 H 3.371398 5.128029 4.042768 3.179067 4.515195 42 H 3.388391 7.834734 4.611950 6.934996 6.025915 43 H 2.133654 7.924409 3.976069 6.558098 4.528853 44 H 2.785126 5.162857 2.717447 3.615223 2.595564 45 H 4.093637 4.587896 3.808334 2.507211 3.089918 46 H 4.294060 7.284426 6.152554 2.665241 3.062199 47 H 4.448209 8.523818 6.767986 3.942090 2.518462 48 H 3.120806 7.771665 5.644168 3.757205 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879628 10.194095 7.491491 5.571819 42 H 11.068997 12.228256 13.945839 11.707585 9.593802 43 H 9.642448 11.080586 13.085186 11.601541 9.275524 44 H 5.970035 7.005042 8.972213 8.267513 6.075636 45 H 4.825223 5.458146 7.269067 6.604368 4.537472 46 H 5.807192 6.869180 8.447681 6.360220 4.012913 47 H 5.387698 6.975031 8.873098 7.526440 5.129197 48 H 6.709988 8.108906 9.924241 8.078595 5.685032 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941259 4.488312 0.000000 45 H 4.550860 7.162898 6.057597 1.779488 0.000000 46 H 3.532099 6.495029 6.137272 4.755937 4.368285 47 H 4.903768 6.924686 6.030561 4.929583 4.843702 48 H 3.521080 5.198989 4.637155 4.447563 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242736072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000027 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000004485 -0.000002249 2 9 -0.000001231 -0.000001835 -0.000000506 3 9 0.000001935 0.000004379 0.000001541 4 8 0.000000710 0.000001162 0.000000530 5 7 -0.000003184 0.000001251 0.000001097 6 7 -0.000002623 0.000001741 0.000002091 7 7 -0.000004177 0.000002490 0.000002594 8 7 0.000000665 -0.000001383 -0.000001090 9 7 0.000001189 0.000001607 0.000000272 10 6 -0.000003728 0.000003947 0.000002911 11 6 -0.000003684 0.000002302 0.000002358 12 6 -0.000001983 -0.000000714 0.000000170 13 6 -0.000000351 0.000000024 0.000000083 14 6 0.000001272 -0.000001506 -0.000000872 15 6 0.000002822 -0.000001171 -0.000001390 16 6 0.000000504 -0.000002119 -0.000001274 17 6 0.000000025 -0.000003738 -0.000001779 18 6 0.000000463 -0.000002408 -0.000001127 19 6 0.000001362 0.000000844 0.000000522 20 6 0.000000664 -0.000001428 -0.000000881 21 6 -0.000000092 -0.000002201 -0.000001200 22 6 -0.000000000 -0.000001380 -0.000000760 23 6 0.000000837 0.000000213 -0.000000262 24 6 0.000001538 0.000001025 -0.000000187 25 6 0.000001426 0.000000177 -0.000000332 26 6 0.000000206 0.000000547 0.000000093 27 6 0.000001162 0.000002199 0.000000720 28 6 0.000000995 0.000002876 0.000001041 29 6 0.000000776 0.000001811 0.000000612 30 6 -0.000000223 0.000000215 0.000000196 31 6 -0.000000501 -0.000000367 -0.000000114 32 1 -0.000004112 0.000004211 0.000003343 33 1 -0.000003470 0.000001379 0.000001794 34 1 0.000000671 0.000000879 0.000000181 35 1 0.000000367 -0.000002477 -0.000001364 36 1 -0.000000252 -0.000004899 -0.000002260 37 1 -0.000000903 -0.000003393 -0.000001409 38 1 -0.000000520 -0.000002054 -0.000000793 39 1 0.000002412 0.000002132 0.000000372 40 1 0.000002069 0.000000759 -0.000000284 41 1 0.000001477 0.000003120 0.000001016 42 1 0.000000681 0.000002311 0.000000974 43 1 -0.000000805 -0.000000606 -0.000000049 44 1 -0.000002704 -0.000001239 0.000000118 45 1 -0.000002159 -0.000000823 0.000000325 46 1 0.000003510 -0.000000200 -0.000001172 47 1 0.000003545 -0.000002342 -0.000002214 48 1 0.000003174 -0.000000835 -0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000858 RMS 0.000000126 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -1.64D-11 DEPred=-2.43D-11 R= 6.74D-01 Trust test= 6.74D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.65529685D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Quartic linear search produced a step of -0.30277. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94858 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 -0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 -0.00000 0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 -0.00000 0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.744791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929944 6.648885 2 9 0 -2.037572 10.789924 2.893215 3 9 0 2.327152 9.578278 -0.075635 4 8 0 1.106924 8.410602 4.411577 5 7 0 1.141251 11.148684 5.065990 6 7 0 2.166197 10.869336 5.895500 7 7 0 2.746606 12.498002 4.439397 8 7 0 -0.478318 7.356337 6.487917 9 7 0 3.707261 4.247003 12.059633 10 6 0 3.101855 11.703131 5.483596 11 6 0 1.507996 12.114926 4.201999 12 6 0 -0.087015 10.386188 5.128829 13 6 0 -0.047947 9.169278 4.169093 14 6 0 -1.327988 8.296893 4.356263 15 6 0 -1.292872 7.067518 3.438571 16 6 0 -1.457408 7.851002 5.789338 17 6 0 -2.195845 7.247671 8.025653 18 6 0 -0.874414 7.014074 7.765975 19 6 0 2.936624 4.718666 11.336187 20 6 0 0.109130 6.433435 8.698341 21 6 0 -0.140600 6.390745 10.075615 22 6 0 0.781078 5.827112 10.943561 23 6 0 1.976452 5.303301 10.438312 24 6 0 2.241952 5.350186 9.066001 25 6 0 1.311245 5.912871 8.205217 26 6 0 0.046138 9.669473 2.732559 27 6 0 1.161521 9.374758 1.949907 28 6 0 1.245207 9.874591 0.659136 29 6 0 0.256646 10.669348 0.100956 30 6 0 -0.860702 10.970350 0.873267 31 6 0 -0.943753 10.468648 2.161018 32 1 0 4.072706 11.744298 5.955810 33 1 0 0.845867 12.498919 3.437775 34 1 0 1.017194 8.018950 5.297474 35 1 0 -2.197834 8.911692 4.109466 36 1 0 -2.752754 7.038239 8.926576 37 1 0 -1.053510 6.817929 10.477060 38 1 0 0.588015 5.797020 12.009904 39 1 0 3.171655 4.944606 8.683169 40 1 0 1.506351 5.947798 7.139665 41 1 0 1.959993 8.766595 2.354920 42 1 0 0.366811 11.039872 -0.911005 43 1 0 -1.666938 11.587366 0.494299 44 1 0 -0.928748 11.038036 4.887282 45 1 0 -0.183389 10.043595 6.160900 46 1 0 -0.398655 6.477201 3.647654 47 1 0 -2.175075 6.444801 3.602911 48 1 0 -1.273738 7.373819 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810719 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670107 4.225453 4.794528 0.000000 5 N 5.451591 3.867115 5.505347 2.815408 0.000000 6 N 5.960510 5.166401 6.111235 3.060957 1.347826 7 N 7.639456 5.310044 5.393167 4.404108 2.188708 8 N 2.556190 5.209864 7.475822 2.817029 4.361970 9 N 9.345986 12.642632 13.326362 9.087908 10.155227 10 C 7.238148 5.827326 6.001685 3.996213 2.079849 11 C 6.595534 4.004947 5.040214 3.731862 1.347073 12 C 4.076934 2.994269 5.793736 2.417205 1.447062 13 C 4.023597 2.865828 4.881198 1.402894 2.477229 14 C 2.840363 2.976444 5.885891 2.438193 3.838433 15 C 3.720609 3.835140 5.635436 2.917128 5.022884 16 C 1.736436 4.166699 7.190569 2.964316 4.260395 17 C 1.717912 6.238151 9.566614 5.032121 5.925684 18 C 2.540383 6.273258 8.849633 4.138595 5.333650 19 C 8.191568 11.527644 12.418412 8.057817 9.158813 20 C 3.985552 7.568806 9.580831 4.825052 6.040929 21 C 4.699344 8.633548 10.922364 6.141454 7.026910 22 C 6.073927 9.868250 11.742413 7.031885 7.936920 23 C 6.757824 10.155979 11.355241 6.836148 7.982975 24 C 6.292909 9.274070 10.072415 5.684901 7.129812 25 C 4.976889 7.950949 9.112618 4.546660 6.107159 26 C 5.236905 2.371300 3.619019 2.351410 2.971908 27 C 6.417844 3.623081 2.345834 2.644314 3.585694 28 C 7.574768 4.074994 1.341005 4.030286 4.588516 29 C 7.794420 3.615893 2.347043 4.940279 5.065950 30 C 6.857562 2.344731 3.605647 4.789937 4.649575 31 C 5.537853 1.354906 4.061304 3.675030 3.639857 32 H 8.034080 6.901146 6.642058 4.721657 3.120891 33 H 6.760377 3.395796 4.802958 4.210793 2.135760 34 H 4.205357 4.773925 5.746112 0.972757 3.140734 35 H 2.828367 2.243369 6.199589 3.356156 4.131411 36 H 2.455135 7.140593 10.644108 6.096368 6.852967 37 H 4.420623 8.617415 11.419623 6.632809 7.269945 38 H 6.775507 10.720859 12.782127 8.051996 8.784322 39 H 7.120266 9.737934 9.944886 5.875605 7.463049 40 H 4.914754 7.351049 8.118784 3.696946 5.610939 41 H 6.586723 4.512665 2.588674 2.254839 3.700619 42 H 8.827153 4.507285 2.583996 5.982533 6.027940 43 H 7.275872 2.555011 4.507107 5.755971 5.383189 44 H 4.111713 2.295072 6.112473 3.357627 2.080643 45 H 3.526764 3.830505 6.738970 2.718769 2.043214 46 H 4.207067 4.674913 5.559639 2.566785 5.119154 47 H 3.479394 4.404846 6.604576 3.910221 5.938445 48 H 4.615495 3.536412 4.889430 3.290642 5.219338 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436843 6.405723 0.000000 9 N 9.177511 11.272526 7.630926 0.000000 10 C 1.319218 1.359549 5.720220 9.960152 0.000000 11 C 2.202878 1.318052 5.640482 11.335051 2.086254 12 C 2.428617 3.600623 3.343687 10.006107 3.468298 13 C 3.282241 4.354652 2.974714 10.029506 4.250833 14 C 4.603916 5.853080 2.480028 10.054713 5.700600 15 C 5.696971 6.841725 3.169452 10.357574 6.707061 16 C 4.717215 6.410201 1.300509 8.887025 5.976559 17 C 6.056519 8.053263 2.307887 7.753945 7.374199 18 C 5.254239 7.365553 1.381110 6.861773 6.557989 19 C 8.247749 10.398071 6.490366 1.157463 9.113883 20 C 5.636014 7.865994 2.466337 5.387514 6.860079 21 C 6.546178 8.797812 3.730683 4.830941 7.734442 22 C 7.268115 9.521986 4.876204 3.507835 8.350139 23 C 7.187063 9.399140 5.083942 2.596179 8.171509 24 C 6.365441 8.529445 4.251003 3.510836 7.343907 25 C 5.534644 7.720468 2.869712 4.834514 6.643841 26 C 3.992308 4.266896 4.441663 11.393038 4.587088 27 C 4.337147 4.297059 5.230357 11.618142 4.655446 28 C 5.408997 4.840130 6.579273 12.950011 5.483258 29 C 6.104353 5.325969 7.232530 14.005828 6.175495 30 C 5.864737 5.297516 6.688169 13.827670 6.123231 31 C 4.876341 4.788323 5.350250 12.582662 5.378701 32 H 2.098565 2.150842 6.344223 9.674691 1.080385 33 H 3.230979 2.148501 6.123968 12.272658 3.147721 34 H 3.130902 4.877405 2.023059 8.197001 4.237174 35 H 5.105590 6.117022 3.321581 10.946900 6.145492 36 H 6.932590 8.954705 3.349821 7.703171 8.239646 37 H 6.911664 9.119073 4.066201 5.637299 8.128157 38 H 8.099690 10.338049 5.836169 3.483493 9.153919 39 H 6.624535 8.674334 4.894678 3.489131 7.477954 40 H 5.119070 7.192695 2.519458 5.651795 6.197746 41 H 4.123075 4.345941 5.001585 10.847171 4.440237 42 H 7.042399 6.034597 8.308232 15.017960 6.986508 43 H 6.661941 5.989359 7.432219 14.714615 6.902744 44 H 3.259393 3.979991 4.039781 10.911156 4.128402 45 H 2.504564 4.191964 2.723101 9.139622 3.742410 46 H 5.560767 6.838829 2.974276 9.622563 6.552450 47 H 6.609017 7.846266 3.468882 10.533201 7.683293 48 H 6.028161 6.827849 4.174214 11.317452 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758568 2.549907 1.560319 0.000000 15 C 5.822715 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956589 2.519846 1.506410 2.483349 17 C 7.213109 4.763302 4.814468 3.913882 4.678583 18 C 6.663069 4.352665 4.273817 3.671170 4.347917 19 C 10.375080 8.932776 8.948902 8.928044 9.261645 20 C 7.379245 5.329554 5.293732 4.938768 5.480224 21 C 8.365613 6.359019 6.528080 6.144451 6.770236 22 C 9.247360 7.439749 7.599393 7.344418 7.884462 23 C 9.247123 7.634412 7.638525 7.541368 7.924475 24 C 8.364145 6.803436 6.618823 6.603726 6.863831 25 C 7.384440 5.606235 5.361146 5.240569 5.552977 26 C 3.205701 2.504700 1.524033 2.531524 3.010245 27 C 3.563774 3.561935 2.535709 3.626292 3.682869 28 C 4.200004 4.691983 3.806509 4.772757 4.695399 29 C 4.524834 5.047553 4.346576 5.123206 5.149161 30 C 4.242786 4.364590 3.842772 4.415539 4.690379 31 C 3.589834 3.090098 2.554055 3.111793 3.649893 32 H 3.129051 4.453273 5.177148 6.603836 7.549715 33 H 1.081621 2.862440 3.524236 4.819366 5.837322 34 H 4.268252 2.617544 1.931586 2.542245 3.114024 35 H 4.899228 2.769259 2.166084 1.093398 2.161027 36 H 8.139310 5.721696 5.872900 4.949942 5.678935 37 H 8.602086 6.501551 6.806647 6.302922 7.046979 38 H 10.085915 8.298513 8.558907 8.276391 8.866772 39 H 8.617548 7.270700 6.970694 7.085671 7.207257 40 H 6.831058 5.126557 4.649524 4.615090 4.773627 41 H 3.850626 3.808923 2.735909 3.877733 3.826525 42 H 5.347976 6.092032 5.429414 6.175791 6.119882 43 H 4.909741 5.041612 4.687472 5.084964 5.407189 44 H 2.750822 1.091680 2.187204 2.820503 4.242213 45 H 3.314889 1.091709 2.179466 2.760034 4.183188 46 H 5.977170 4.191799 2.764448 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171484 1.092275 48 H 5.787802 4.240592 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366815 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724373 1.399728 26 C 3.861526 6.237665 5.764879 10.338657 6.787229 27 C 4.890997 7.260241 6.598826 10.626967 7.436415 28 C 6.141499 8.544421 7.948743 11.976806 8.818223 29 C 6.575617 8.973484 8.566962 12.993202 9.585393 30 C 5.852704 8.172978 7.947435 12.766202 9.097030 31 C 4.503401 6.807083 6.584408 11.502319 7.754232 32 H 6.765177 7.987406 7.079951 8.921807 7.171937 33 H 5.695442 7.607644 7.195568 11.282221 8.062657 34 H 2.528594 4.285027 3.268249 7.144378 3.860613 35 H 2.120204 4.255056 4.326945 9.806612 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817169 2.738431 2.724066 4.589790 2.159493 38 H 6.862801 5.072329 4.650898 2.670714 3.405995 39 H 6.184627 5.877627 4.636229 2.672975 3.405275 40 H 3.772192 4.022550 2.682769 4.600787 2.148847 41 H 4.930737 7.192728 6.354896 9.899631 7.007733 42 H 7.641417 10.040511 9.645603 14.019817 10.659512 43 H 6.483961 8.708272 8.626723 13.635188 9.850062 44 H 3.354158 5.081514 4.947939 9.821604 6.066607 45 H 2.562937 3.917203 3.497396 8.054374 4.422378 46 H 2.755920 4.794830 4.180328 8.563298 5.076337 47 H 2.696833 4.495073 4.398509 9.429346 5.584007 48 H 3.437352 5.711761 5.402549 10.237537 6.526021 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043967 9.095297 9.064668 7.974355 6.757407 27 C 8.753684 9.675554 9.449544 8.246412 7.150943 28 C 10.135469 11.061957 10.819598 9.598913 8.523083 29 C 10.860850 11.886310 11.773407 10.611643 9.455967 30 C 10.304102 11.426248 11.474099 10.408343 9.168039 31 C 8.939530 10.082260 10.184400 9.166579 7.897625 32 H 7.961487 8.409849 8.122410 7.342318 6.833085 33 H 9.074350 10.042611 10.102606 9.204911 8.143778 34 H 5.179012 6.061204 5.892633 4.777460 3.602361 35 H 6.795758 8.068049 8.396395 7.547402 6.171041 36 H 2.926241 4.245354 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346633 9.153969 8.794083 7.535912 6.541452 42 H 11.940589 12.956667 12.818197 11.637411 10.501600 43 H 11.006189 12.180327 12.314510 11.298492 10.026352 44 H 7.009800 8.170419 8.493604 7.737356 6.503352 45 H 5.354450 6.448470 6.740293 6.029095 4.845209 46 H 6.433719 7.419207 7.289184 6.132002 4.900368 47 H 6.785123 7.937601 8.078422 7.110110 5.798154 48 H 7.830429 8.931633 8.923141 7.811602 6.529212 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559451 5.489716 6.288507 7.070866 7.125290 33 H 3.023683 3.474734 3.842838 3.850828 3.438837 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739619 4.020371 4.968549 5.018164 4.061893 36 H 7.288555 8.333953 9.611407 10.006648 9.159538 37 H 8.325733 9.173662 10.536552 11.145110 10.464827 38 H 10.067704 10.692645 12.078842 12.871380 12.364740 39 H 8.216020 8.306847 9.612547 10.720276 10.656643 40 H 5.950267 6.228688 7.581897 8.567276 8.372377 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732434 3.970376 4.894579 4.944695 4.015162 45 H 3.456324 4.470860 5.686727 6.108038 5.410794 46 H 3.350499 3.703017 4.814124 5.530152 5.300858 47 H 4.011210 4.738137 5.668122 6.001979 5.446019 48 H 2.670074 3.182471 3.949130 4.294572 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418146 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862899 4.853655 0.000000 35 H 2.791644 7.124066 4.752208 3.541858 0.000000 36 H 7.798267 8.806778 8.537917 5.323972 5.198299 37 H 9.082751 8.425491 9.242988 5.705995 6.799969 38 H 11.007769 9.174162 10.884086 7.083635 8.937509 39 H 9.486310 7.381476 9.486364 5.055316 8.092462 40 H 7.157376 6.448807 7.553636 2.814713 5.629189 41 H 3.371398 5.128029 4.042783 3.179067 4.515197 42 H 3.388392 7.834731 4.611963 6.934997 6.025917 43 H 2.133653 7.924408 3.976074 6.558098 4.528853 44 H 2.785129 5.162857 2.717445 3.615222 2.595557 45 H 4.093640 4.587897 3.808333 2.507208 3.089915 46 H 4.294051 7.284433 6.152559 2.665244 3.062199 47 H 4.448208 8.523824 6.767991 3.942089 2.518465 48 H 3.120800 7.771675 5.644177 3.757213 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269453 8.879620 10.194087 7.491492 5.571821 42 H 11.068999 12.228252 13.945835 11.707586 9.593803 43 H 9.642450 11.080584 13.085185 11.601544 9.275526 44 H 5.970031 7.005033 8.972211 8.267524 6.075645 45 H 4.825221 5.458138 7.269065 6.604381 4.537484 46 H 5.807198 6.869186 8.447685 6.360218 4.012911 47 H 5.387697 6.975031 8.873095 7.526428 5.129185 48 H 6.709988 8.108907 9.924243 8.078595 5.685032 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462860 5.941263 4.488317 0.000000 45 H 4.550857 7.162900 6.057600 1.779488 0.000000 46 H 3.532097 6.495020 6.137261 4.755933 4.368285 47 H 4.903774 6.924688 6.030559 4.929579 4.843701 48 H 3.521092 5.198989 4.637147 4.447560 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2237632404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000005 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3499 3421. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 -0.000004196 -0.000002058 2 9 -0.000001149 -0.000001882 -0.000000531 3 9 0.000002050 0.000004314 0.000001483 4 8 0.000000874 0.000001405 0.000000317 5 7 -0.000002863 0.000001269 0.000001409 6 7 -0.000003064 0.000002047 0.000001856 7 7 -0.000003943 0.000003326 0.000002731 8 7 0.000000849 -0.000001376 -0.000000635 9 7 0.000001327 0.000001681 0.000000539 10 6 -0.000003812 0.000003139 0.000002849 11 6 -0.000003806 0.000001586 0.000001959 12 6 -0.000002014 -0.000000405 0.000000444 13 6 -0.000000077 0.000000014 -0.000000013 14 6 0.000000928 -0.000001428 -0.000001096 15 6 0.000002927 -0.000001228 -0.000001499 16 6 0.000000694 -0.000002336 -0.000001266 17 6 0.000000137 -0.000004107 -0.000001999 18 6 0.000000442 -0.000002221 -0.000001288 19 6 0.000000958 0.000000973 -0.000000114 20 6 0.000000593 -0.000001439 -0.000000907 21 6 -0.000000176 -0.000002228 -0.000001110 22 6 0.000000133 -0.000001542 -0.000000669 23 6 0.000000933 0.000000196 -0.000000147 24 6 0.000001770 0.000000967 0.000000040 25 6 0.000001400 0.000000207 -0.000000351 26 6 0.000000191 0.000000653 0.000000261 27 6 0.000000979 0.000002256 0.000000811 28 6 0.000001062 0.000002849 0.000001037 29 6 0.000000575 0.000001811 0.000000761 30 6 -0.000000273 0.000000249 0.000000188 31 6 -0.000000373 -0.000000316 -0.000000035 32 1 -0.000004072 0.000004257 0.000003347 33 1 -0.000003544 0.000001365 0.000001736 34 1 0.000000598 0.000000802 0.000000262 35 1 0.000000294 -0.000002557 -0.000001362 36 1 -0.000000258 -0.000004913 -0.000002358 37 1 -0.000000882 -0.000003487 -0.000001440 38 1 -0.000000567 -0.000002067 -0.000000880 39 1 0.000002360 0.000002268 0.000000375 40 1 0.000002104 0.000000808 -0.000000221 41 1 0.000001508 0.000003025 0.000001001 42 1 0.000000701 0.000002351 0.000000911 43 1 -0.000000740 -0.000000581 -0.000000055 44 1 -0.000002616 -0.000001288 0.000000141 45 1 -0.000002249 -0.000000860 0.000000204 46 1 0.000003502 -0.000000251 -0.000001118 47 1 0.000003521 -0.000002320 -0.000002215 48 1 0.000003141 -0.000000788 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000085 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.36D-11 DEPred=-1.74D-11 R=-7.82D-01 Trust test=-7.82D-01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.24713175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 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0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.037759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929915 6.648874 2 9 0 -2.037568 10.789940 2.893227 3 9 0 2.327134 9.578273 -0.075646 4 8 0 1.106920 8.410597 4.411570 5 7 0 1.141264 11.148669 5.065992 6 7 0 2.166203 10.869317 5.895509 7 7 0 2.746636 12.497966 4.439396 8 7 0 -0.478319 7.356342 6.487918 9 7 0 3.707273 4.247056 12.059651 10 6 0 3.101873 11.703097 5.483601 11 6 0 1.508024 12.114900 4.201994 12 6 0 -0.087009 10.386185 5.128830 13 6 0 -0.047949 9.169277 4.169091 14 6 0 -1.327993 8.296897 4.356263 15 6 0 -1.292886 7.067525 3.438565 16 6 0 -1.457410 7.850999 5.789336 17 6 0 -2.195855 7.247638 8.025640 18 6 0 -0.874418 7.014063 7.765970 19 6 0 2.936634 4.718705 11.336198 20 6 0 0.109128 6.433434 8.698340 21 6 0 -0.140616 6.390723 10.075610 22 6 0 0.781065 5.827101 10.943560 23 6 0 1.976458 5.303325 10.438318 24 6 0 2.241971 5.350229 9.066011 25 6 0 1.311259 5.912902 8.205224 26 6 0 0.046133 9.669476 2.732558 27 6 0 1.161510 9.374755 1.949901 28 6 0 1.245195 9.874593 0.659131 29 6 0 0.256637 10.669359 0.100958 30 6 0 -0.860705 10.970366 0.873276 31 6 0 -0.943754 10.468661 2.161024 32 1 0 4.072722 11.744258 5.955820 33 1 0 0.845902 12.498894 3.437765 34 1 0 1.017191 8.018945 5.297468 35 1 0 -2.197837 8.911701 4.109471 36 1 0 -2.752767 7.038192 8.926557 37 1 0 -1.053540 6.817881 10.477051 38 1 0 0.587991 5.796994 12.009901 39 1 0 3.171688 4.944676 8.683184 40 1 0 1.506378 5.947845 7.139674 41 1 0 1.959979 8.766584 2.354908 42 1 0 0.366801 11.039886 -0.911001 43 1 0 -1.666938 11.587390 0.494313 44 1 0 -0.928736 11.038041 4.887286 45 1 0 -0.183385 10.043590 6.160901 46 1 0 -0.398672 6.477203 3.647643 47 1 0 -2.175091 6.444812 3.602906 48 1 0 -1.273755 7.373831 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810730 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670113 4.225452 4.794528 0.000000 5 N 5.451613 3.867114 5.505349 2.815402 0.000000 6 N 5.960526 5.166400 6.111250 3.060956 1.347826 7 N 7.639479 5.310047 5.393161 4.404092 2.188708 8 N 2.556190 5.209862 7.475822 2.817029 4.361957 9 N 9.345987 12.642621 13.326368 9.087907 10.155193 10 C 7.238166 5.827328 6.001694 3.996204 2.079849 11 C 6.595559 4.004948 5.040200 3.731845 1.347073 12 C 4.076956 2.994265 5.793737 2.417204 1.447062 13 C 4.023606 2.865827 4.881198 1.402894 2.477227 14 C 2.840362 2.976446 5.885890 2.438194 3.838431 15 C 3.720595 3.835143 5.635431 2.917130 5.022882 16 C 1.736436 4.166702 7.190568 2.964317 4.260395 17 C 1.717912 6.238159 9.566616 5.032127 5.925701 18 C 2.540383 6.273260 8.849635 4.138599 5.333651 19 C 8.191569 11.527634 12.418417 8.057815 9.158782 20 C 3.985553 7.568804 9.580835 4.825055 6.040919 21 C 4.699342 8.633549 10.922375 6.141465 7.026916 22 C 6.073926 9.868248 11.742424 7.031893 7.936916 23 C 6.757824 10.155971 11.355245 6.836149 7.982950 24 C 6.292911 9.274059 10.072413 5.684893 7.129770 25 C 4.976892 7.950941 9.112615 4.546652 6.107122 26 C 5.236910 2.371300 3.619019 2.351410 2.971908 27 C 6.417846 3.623081 2.345834 2.644315 3.585695 28 C 7.574769 4.074994 1.341005 4.030286 4.588518 29 C 7.794423 3.615893 2.347044 4.940279 5.065951 30 C 6.857568 2.344731 3.605648 4.789937 4.649575 31 C 5.537861 1.354906 4.061305 3.675030 3.639856 32 H 8.034095 6.901148 6.642074 4.721650 3.120891 33 H 6.760404 3.395798 4.802929 4.210772 2.135760 34 H 4.205362 4.773923 5.746112 0.972757 3.140725 35 H 2.828367 2.243372 6.199588 3.356157 4.131411 36 H 2.455134 7.140602 10.644110 6.096375 6.852990 37 H 4.420620 8.617421 11.419638 6.632826 7.269969 38 H 6.775505 10.720859 12.782141 8.052008 8.784328 39 H 7.120269 9.737919 9.944878 5.875590 7.462991 40 H 4.914758 7.351037 8.118774 3.696926 5.610886 41 H 6.586724 4.512665 2.588674 2.254839 3.700622 42 H 8.827156 4.507285 2.583996 5.982533 6.027941 43 H 7.275880 2.555011 4.507107 5.755971 5.383189 44 H 4.111743 2.295067 6.112471 3.357627 2.080643 45 H 3.526788 3.830499 6.738972 2.718769 2.043214 46 H 4.207053 4.674915 5.559635 2.566789 5.119152 47 H 3.479371 4.404849 6.604571 3.910223 5.938444 48 H 4.615482 3.536414 4.889426 3.290645 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436827 6.405706 0.000000 9 N 9.177466 11.272472 7.630927 0.000000 10 C 1.319218 1.359549 5.720201 9.960095 0.000000 11 C 2.202878 1.318052 5.640468 11.335009 2.086254 12 C 2.428616 3.600623 3.343679 10.006086 3.468297 13 C 3.282243 4.354646 2.974712 10.029501 4.250830 14 C 4.603914 5.853076 2.480029 10.054716 5.700597 15 C 5.696972 6.841717 3.169462 10.357594 6.707057 16 C 4.717212 6.410199 1.300509 8.887025 5.976554 17 C 6.056531 8.053280 2.307886 7.753945 7.374212 18 C 5.254235 7.365550 1.381110 6.861773 6.557983 19 C 8.247708 10.398023 6.490366 1.157463 9.113831 20 C 5.635998 7.865978 2.466337 5.387514 6.860059 21 C 6.546180 8.797816 3.730683 4.830939 7.734443 22 C 7.268106 9.521978 4.876205 3.507833 8.350127 23 C 7.187029 9.399101 5.083942 2.596179 8.171466 24 C 6.365387 8.529384 4.251003 3.510837 7.343842 25 C 5.534597 7.720417 2.869712 4.834515 6.643786 26 C 3.992314 4.266892 4.441663 11.393035 4.587090 27 C 4.337159 4.297052 5.230357 11.618144 4.655451 28 C 5.409010 4.840126 6.579274 12.950014 5.483265 29 C 6.104362 5.325968 7.232530 14.005827 6.175502 30 C 5.864743 5.297517 6.688169 13.827665 6.123236 31 C 4.876344 4.788323 5.350249 12.582656 5.378703 32 H 2.098565 2.150842 6.344202 9.674623 1.080385 33 H 3.230979 2.148501 6.123956 12.272620 3.147721 34 H 3.130895 4.877387 2.023057 8.197000 4.237160 35 H 5.105589 6.117023 3.321581 10.946899 6.145490 36 H 6.932607 8.954730 3.349821 7.703171 8.239666 37 H 6.911686 9.119100 4.066202 5.637296 8.128181 38 H 8.099691 10.338052 5.836170 3.483490 9.153919 39 H 6.624462 8.674249 4.894678 3.489133 7.477864 40 H 5.119004 7.192623 2.519458 5.651796 6.197670 41 H 4.123089 4.345933 5.001585 10.847175 4.440242 42 H 7.042409 6.034597 8.308233 15.017960 6.986516 43 H 6.661945 5.989363 7.432220 14.714608 6.902749 44 H 3.259391 3.979994 4.039778 10.911135 4.128402 45 H 2.504560 4.191965 2.723091 9.139600 3.742408 46 H 5.560768 6.838817 2.974289 9.622589 6.552444 47 H 6.609017 7.846260 3.468893 10.533227 7.683289 48 H 6.028164 6.827841 4.174222 11.317473 6.888952 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758564 2.549907 1.560318 0.000000 15 C 5.822706 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483349 17 C 7.213129 4.763320 4.814475 3.913881 4.678574 18 C 6.663069 4.352669 4.273820 3.671171 4.347919 19 C 10.375042 8.932758 8.948896 8.928046 9.261663 20 C 7.379234 5.329551 5.293733 4.938770 5.480232 21 C 8.365619 6.359027 6.528087 6.144453 6.770240 22 C 9.247356 7.439750 7.599397 7.344420 7.884470 23 C 9.247093 7.634398 7.638522 7.541371 7.924491 24 C 8.364096 6.803411 6.618813 6.603728 6.863852 25 C 7.384399 5.606212 5.361137 5.240572 5.552995 26 C 3.205692 2.504699 1.524033 2.531524 3.010244 27 C 3.563760 3.561936 2.535709 3.626291 3.682865 28 C 4.199992 4.691983 3.806509 4.772756 4.695396 29 C 4.524826 5.047552 4.346576 5.123206 5.149160 30 C 4.242782 4.364587 3.842772 4.415540 4.690380 31 C 3.589829 3.090095 2.554055 3.111795 3.649894 32 H 3.129051 4.453272 5.177147 6.603832 7.549712 33 H 1.081621 2.862440 3.524224 4.819361 5.837310 34 H 4.268235 2.617542 1.931585 2.542245 3.114028 35 H 4.899229 2.769259 2.166084 1.093398 2.161027 36 H 8.139336 5.721718 5.872908 4.949941 5.678923 37 H 8.602113 6.501572 6.806661 6.302925 7.046977 38 H 10.085921 8.298520 8.558914 8.276394 8.866777 39 H 8.617479 7.270664 6.970678 7.085673 7.207283 40 H 6.830998 5.126523 4.649507 4.615093 4.773653 41 H 3.850611 3.808926 2.735909 3.877730 3.826519 42 H 5.347968 6.092031 5.429414 6.175790 6.119881 43 H 4.909740 5.041609 4.687472 5.084966 5.407192 44 H 2.750827 1.091679 2.187205 2.820507 4.242216 45 H 3.314891 1.091709 2.179465 2.760033 4.183188 46 H 5.977158 4.191801 2.764449 2.162653 1.091702 47 H 6.787793 4.714123 3.502572 2.171484 1.092275 48 H 5.787792 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237670 5.764882 10.338653 6.787230 27 C 4.890996 7.260244 6.598828 10.626968 7.436418 28 C 6.141499 8.544424 7.948745 11.976807 8.818226 29 C 6.575618 8.973487 8.566964 12.993201 9.585395 30 C 5.852705 8.172983 7.947437 12.766198 9.097031 31 C 4.503403 6.807089 6.584411 11.502313 7.754232 32 H 6.765171 7.987415 7.079942 8.921746 7.171913 33 H 5.695442 7.607666 7.195570 11.282187 8.062648 34 H 2.528594 4.285033 3.268252 7.144376 3.860616 35 H 2.120204 4.255055 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682771 4.600786 2.148847 41 H 4.930735 7.192730 6.354898 9.899634 7.007737 42 H 7.641418 10.040514 9.645605 14.019817 10.659514 43 H 6.483964 8.708278 8.626726 13.635182 9.850063 44 H 3.354165 5.081537 4.947946 9.821587 6.066606 45 H 2.562938 3.917223 3.497400 8.054354 4.422374 46 H 2.755920 4.794820 4.180331 8.563320 5.076349 47 H 2.696832 4.495057 4.398511 9.429368 5.584016 48 H 3.437351 5.711752 5.402550 10.237555 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043974 9.095302 9.064666 7.974348 6.757401 27 C 8.753693 9.675562 9.449546 8.246408 7.150939 28 C 10.135478 11.061966 10.819600 9.598910 8.523079 29 C 10.860857 11.886315 11.773407 10.611638 9.455962 30 C 10.304107 11.426251 11.474097 10.408336 9.168034 31 C 8.939535 10.082262 10.184396 9.166571 7.897618 32 H 7.961484 8.409833 8.122360 7.342243 6.833023 33 H 9.074358 10.042609 10.102580 9.204867 8.143741 34 H 5.179022 6.061212 5.892633 4.777452 3.602352 35 H 6.795757 8.068048 8.396394 7.547402 6.171041 36 H 2.926239 4.245352 5.259349 5.274095 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346644 9.153980 8.794087 7.535908 6.541448 42 H 11.940596 12.956673 12.818197 11.637407 10.501596 43 H 11.006192 12.180329 12.314506 11.298485 10.026346 44 H 7.009808 8.170421 8.493591 7.737334 6.503333 45 H 5.354458 6.448471 6.740277 6.029067 4.845183 46 H 6.433726 7.419219 7.289204 6.132029 4.900392 47 H 6.785124 7.937609 8.078441 7.110139 5.798180 48 H 7.830433 8.931642 8.923156 7.811622 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489726 6.288519 7.070878 7.125298 33 H 3.023665 3.474708 3.842811 3.850806 3.438824 34 H 3.200932 3.614589 5.000958 5.882758 5.640112 35 H 2.739619 4.020370 4.968548 5.018165 4.061894 36 H 7.288561 8.333957 9.611410 10.006652 9.159544 37 H 8.325745 9.173676 10.536566 11.145121 10.464837 38 H 10.067711 10.692657 12.078854 12.871389 12.364745 39 H 8.216007 8.306836 9.612538 10.720266 10.656632 40 H 5.950254 6.228675 7.581886 8.567266 8.372368 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732433 3.970375 4.894577 4.944691 4.015157 45 H 3.456323 4.470862 5.686728 6.108036 5.410791 46 H 3.350499 3.703013 4.814121 5.530151 5.300859 47 H 4.011210 4.738133 5.668118 6.001978 5.446020 48 H 2.670072 3.182468 3.949127 4.294571 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992454 4.162024 0.000000 34 H 4.436630 4.862886 4.853636 0.000000 35 H 2.791646 7.124064 4.752209 3.541857 0.000000 36 H 7.798274 8.806795 8.537946 5.323979 5.198298 37 H 9.082760 8.425513 9.243015 5.706011 6.799968 38 H 11.007774 9.174159 10.884094 7.083646 8.937507 39 H 9.486297 7.381374 9.486301 5.055300 8.092462 40 H 7.157365 6.448723 7.553582 2.814690 5.629190 41 H 3.371398 5.128039 4.042757 3.179068 4.515195 42 H 3.388391 7.834745 4.611942 6.934997 6.025918 43 H 2.133654 7.924415 3.976067 6.558098 4.528856 44 H 2.785125 5.162857 2.717452 3.615221 2.595561 45 H 4.093636 4.587894 3.808336 2.507207 3.089912 46 H 4.294052 7.284429 6.152543 2.665249 3.062199 47 H 4.448210 8.523819 6.767982 3.942093 2.518465 48 H 3.120802 7.771675 5.644162 3.757216 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310831 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288180 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879637 10.194102 7.491482 5.571807 42 H 11.069003 12.228263 13.945844 11.707578 9.593794 43 H 9.642457 11.080592 13.085189 11.601533 9.275517 44 H 5.970058 7.005055 8.972217 8.267491 6.075617 45 H 4.825246 5.458160 7.269072 6.604343 4.537446 46 H 5.807186 6.869186 8.447695 6.360250 4.012943 47 H 5.387678 6.975021 8.873097 7.526465 5.129222 48 H 6.709977 8.108905 9.924249 8.078621 5.685055 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462861 5.941259 4.488311 0.000000 45 H 4.550861 7.162898 6.057596 1.779488 0.000000 46 H 3.532091 6.495019 6.137264 4.755936 4.368287 47 H 4.903768 6.924687 6.030562 4.929583 4.843700 48 H 3.521086 5.198988 4.637149 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241689096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000007 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2616 489. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000004498 -0.000002130 2 9 -0.000001239 -0.000001853 -0.000000534 3 9 0.000001937 0.000004388 0.000001532 4 8 0.000000702 0.000001089 0.000000537 5 7 -0.000003094 0.000001105 0.000001429 6 7 -0.000002685 0.000001767 0.000001749 7 7 -0.000003966 0.000002665 0.000002710 8 7 0.000000734 -0.000001441 -0.000001085 9 7 0.000001127 0.000001635 0.000000150 10 6 -0.000003886 0.000003848 0.000002950 11 6 -0.000003707 0.000002145 0.000002366 12 6 -0.000001815 -0.000000588 0.000000230 13 6 -0.000000317 0.000000199 0.000000067 14 6 0.000001313 -0.000001547 -0.000000973 15 6 0.000002879 -0.000001161 -0.000001315 16 6 0.000000423 -0.000002254 -0.000001254 17 6 -0.000000073 -0.000003735 -0.000001746 18 6 0.000000383 -0.000002281 -0.000001270 19 6 0.000001540 0.000000752 0.000000798 20 6 0.000000642 -0.000001422 -0.000000790 21 6 -0.000000102 -0.000002220 -0.000001160 22 6 -0.000000152 -0.000001266 -0.000000782 23 6 0.000000848 0.000000202 -0.000000352 24 6 0.000001505 0.000001026 -0.000000287 25 6 0.000001504 0.000000164 -0.000000375 26 6 0.000000142 0.000000619 0.000000113 27 6 0.000001186 0.000002141 0.000000748 28 6 0.000001031 0.000002836 0.000001042 29 6 0.000000703 0.000001886 0.000000603 30 6 -0.000000194 0.000000168 0.000000287 31 6 -0.000000507 -0.000000363 -0.000000170 32 1 -0.000004121 0.000004248 0.000003305 33 1 -0.000003541 0.000001435 0.000001651 34 1 0.000000732 0.000000878 0.000000147 35 1 0.000000264 -0.000002512 -0.000001383 36 1 -0.000000210 -0.000004898 -0.000002319 37 1 -0.000000865 -0.000003398 -0.000001397 38 1 -0.000000511 -0.000002055 -0.000000747 39 1 0.000002438 0.000002112 0.000000366 40 1 0.000002060 0.000000757 -0.000000295 41 1 0.000001506 0.000003107 0.000001042 42 1 0.000000693 0.000002305 0.000000970 43 1 -0.000000797 -0.000000612 -0.000000046 44 1 -0.000002762 -0.000001238 0.000000063 45 1 -0.000002200 -0.000000803 0.000000373 46 1 0.000003479 -0.000000179 -0.000001180 47 1 0.000003527 -0.000002328 -0.000002206 48 1 0.000003199 -0.000000827 -0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000802 RMS 0.000000126 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -4.55D-12 DEPred=-2.04D-11 R= 2.23D-01 Trust test= 2.23D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.06948398D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Quartic linear search produced a step of -0.38629. Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 0.00000 2.64510 R35 2.61882 0.00000 -0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 -0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 0.00000 -0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 0.00000 2.12346 A11 2.15104 0.00000 -0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 -0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 -0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93630 0.00000 -0.00000 0.00000 0.00000 1.93630 A28 1.92846 -0.00000 -0.00000 0.00000 0.00000 1.92846 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 -0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 -0.00000 0.00000 -0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 -0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 -0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 -0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 -0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 -0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 -0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 0.00000 -0.00000 0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 -0.00000 0.00000 -0.00000 0.00000 2.07039 A73 2.07324 -0.00000 -0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 -0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 -0.00000 0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 -0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00000 0.00000 3.12138 D3 0.00747 -0.00000 -0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 -0.00000 -0.00000 1.16886 D6 -0.95555 0.00000 0.00000 -0.00000 -0.00000 -0.95555 D7 -3.05165 0.00000 0.00000 -0.00000 0.00000 -3.05165 D8 0.00807 0.00000 -0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01013 D11 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D12 -3.07274 0.00000 -0.00000 0.00000 0.00000 -3.07273 D13 0.07424 -0.00000 -0.00000 0.00000 0.00000 0.07424 D14 -1.58703 0.00000 0.00000 0.00000 0.00000 -1.58703 D15 2.55854 -0.00000 0.00000 -0.00000 0.00000 2.55855 D16 0.50385 0.00000 0.00000 0.00000 0.00000 0.50386 D17 1.46810 0.00000 0.00001 -0.00000 0.00000 1.46810 D18 -0.66951 0.00000 0.00001 -0.00000 0.00000 -0.66951 D19 -2.72420 0.00000 0.00001 -0.00000 0.00000 -2.72420 D20 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D21 3.13123 0.00000 0.00000 -0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 -0.00000 -0.00000 -0.00000 0.00720 D25 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 -0.00000 -0.00000 -0.00000 -0.00576 D27 -3.12773 -0.00000 -0.00000 -0.00000 -0.00000 -3.12774 D28 0.01187 -0.00000 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0.00384 D101 -3.10694 0.00000 -0.00000 0.00000 0.00000 -3.10694 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 -0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00050 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.548642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964118 7.929922 6.648876 2 9 0 -2.037572 10.789934 2.893221 3 9 0 2.327138 9.578275 -0.075645 4 8 0 1.106920 8.410600 4.411571 5 7 0 1.141259 11.148672 5.065997 6 7 0 2.166195 10.869318 5.895516 7 7 0 2.746632 12.497971 4.439409 8 7 0 -0.478318 7.356341 6.487917 9 7 0 3.707271 4.247039 12.059642 10 6 0 3.101865 11.703102 5.483615 11 6 0 1.508020 12.114905 4.202002 12 6 0 -0.087014 10.386186 5.128828 13 6 0 -0.047949 9.169278 4.169090 14 6 0 -1.327992 8.296895 4.356261 15 6 0 -1.292882 7.067522 3.438565 16 6 0 -1.457410 7.850999 5.789335 17 6 0 -2.195851 7.247649 8.025644 18 6 0 -0.874416 7.014068 7.765970 19 6 0 2.936633 4.718694 11.336193 20 6 0 0.109131 6.433438 8.698340 21 6 0 -0.140607 6.390737 10.075611 22 6 0 0.781073 5.827111 10.943560 23 6 0 1.976458 5.303320 10.438315 24 6 0 2.241965 5.350215 9.066006 25 6 0 1.311255 5.912892 8.205220 26 6 0 0.046133 9.669475 2.732556 27 6 0 1.161512 9.374756 1.949900 28 6 0 1.245196 9.874592 0.659130 29 6 0 0.256638 10.669355 0.100955 30 6 0 -0.860706 10.970360 0.873270 31 6 0 -0.943756 10.468656 2.161020 32 1 0 4.072712 11.744262 5.955837 33 1 0 0.845901 12.498901 3.437772 34 1 0 1.017192 8.018948 5.297468 35 1 0 -2.197836 8.911698 4.109468 36 1 0 -2.752761 7.038208 8.926563 37 1 0 -1.053525 6.817906 10.477053 38 1 0 0.588004 5.797012 12.009902 39 1 0 3.171676 4.944650 8.683177 40 1 0 1.506368 5.947827 7.139669 41 1 0 1.959982 8.766589 2.354909 42 1 0 0.366802 11.039881 -0.911005 43 1 0 -1.666941 11.587381 0.494306 44 1 0 -0.928740 11.038041 4.887279 45 1 0 -0.183395 10.043591 6.160898 46 1 0 -0.398667 6.477201 3.647647 47 1 0 -2.175087 6.444809 3.602904 48 1 0 -1.273747 7.373827 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225453 4.794528 0.000000 5 N 5.451604 3.867120 5.505355 2.815403 0.000000 6 N 5.960513 5.166405 6.111257 3.060956 1.347826 7 N 7.639469 5.310056 5.393172 4.404092 2.188708 8 N 2.556190 5.209863 7.475822 2.817029 4.361956 9 N 9.345987 12.642626 13.326367 9.087907 10.155198 10 C 7.238154 5.827335 6.001705 3.996204 2.079849 11 C 6.595551 4.004957 5.040210 3.731846 1.347073 12 C 4.076949 2.994266 5.793737 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976446 5.885890 2.438193 3.838431 15 C 3.720599 3.835142 5.635432 2.917130 5.022884 16 C 1.736436 4.166702 7.190568 2.964317 4.260393 17 C 1.717912 6.238157 9.566615 5.032125 5.925689 18 C 2.540383 6.273259 8.849635 4.138597 5.333643 19 C 8.191569 11.527639 12.418416 8.057817 9.158785 20 C 3.985552 7.568804 9.580833 4.825053 6.040914 21 C 4.699343 8.633548 10.922370 6.141460 7.026903 22 C 6.073927 9.868248 11.742419 7.031889 7.936907 23 C 6.757824 10.155974 11.355244 6.836149 7.982951 24 C 6.292910 9.274064 10.072415 5.684897 7.129778 25 C 4.976890 7.950944 9.112616 4.546655 6.107128 26 C 5.236909 2.371300 3.619019 2.351410 2.971913 27 C 6.417845 3.623081 2.345834 2.644315 3.585700 28 C 7.574769 4.074994 1.341005 4.030286 4.588525 29 C 7.794423 3.615893 2.347043 4.940280 5.065959 30 C 6.857567 2.344731 3.605647 4.789937 4.649582 31 C 5.537859 1.354906 4.061305 3.675030 3.639863 32 H 8.034083 6.901155 6.642085 4.721650 3.120891 33 H 6.760400 3.395809 4.802938 4.210775 2.135760 34 H 4.205361 4.773924 5.746112 0.972757 3.140724 35 H 2.828368 2.243371 6.199588 3.356156 4.131411 36 H 2.455134 7.140599 10.644109 6.096372 6.852976 37 H 4.420621 8.617417 11.419631 6.632818 7.269948 38 H 6.775506 10.720858 12.782135 8.052003 8.784314 39 H 7.120267 9.737926 9.944883 5.875597 7.463007 40 H 4.914756 7.351043 8.118779 3.696935 5.610901 41 H 6.586723 4.512665 2.588674 2.254839 3.700625 42 H 8.827155 4.507285 2.583996 5.982534 6.027949 43 H 7.275878 2.555011 4.507107 5.755971 5.383197 44 H 4.111739 2.295067 6.112469 3.357627 2.080643 45 H 3.526775 3.830498 6.738974 2.718772 2.043214 46 H 4.207055 4.674915 5.559638 2.566789 5.119154 47 H 3.479378 4.404846 6.604571 3.910224 5.938444 48 H 4.615487 3.536414 4.889424 3.290642 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405704 0.000000 9 N 9.177470 11.272474 7.630927 0.000000 10 C 1.319218 1.359549 5.720197 9.960097 0.000000 11 C 2.202878 1.318052 5.640467 11.335013 2.086254 12 C 2.428617 3.600622 3.343681 10.006094 3.468298 13 C 3.282243 4.354647 2.974712 10.029503 4.250831 14 C 4.603912 5.853077 2.480029 10.054715 5.700596 15 C 5.696971 6.841720 3.169459 10.357588 6.707058 16 C 4.717206 6.410196 1.300509 8.887025 5.976549 17 C 6.056515 8.053266 2.307886 7.753945 7.374196 18 C 5.254223 7.365540 1.381110 6.861773 6.557971 19 C 8.247710 10.398023 6.490367 1.157463 9.113831 20 C 5.635989 7.865969 2.466337 5.387514 6.860049 21 C 6.546161 8.797797 3.730683 4.830941 7.734422 22 C 7.268091 9.521962 4.876204 3.507835 8.350110 23 C 7.187027 9.399098 5.083942 2.596179 8.171462 24 C 6.365395 8.529391 4.251003 3.510837 7.343849 25 C 5.534602 7.720421 2.869712 4.834515 6.643790 26 C 3.992318 4.266899 4.441663 11.393037 4.587097 27 C 4.337164 4.297060 5.230357 11.618144 4.655459 28 C 5.409017 4.840137 6.579274 12.950014 5.483276 29 C 6.104370 5.325982 7.232530 14.005828 6.175514 30 C 5.864750 5.297530 6.688169 13.827667 6.123247 31 C 4.876350 4.788333 5.350249 12.582659 5.378712 32 H 2.098565 2.150842 6.344197 9.674624 1.080385 33 H 3.230979 2.148501 6.123958 12.272625 3.147721 34 H 3.130891 4.877384 2.023058 8.197001 4.237157 35 H 5.105587 6.117024 3.321580 10.946900 6.145490 36 H 6.932588 8.954713 3.349821 7.703171 8.239646 37 H 6.911659 9.119073 4.066201 5.637298 8.128151 38 H 8.099672 10.338031 5.836169 3.483493 9.153896 39 H 6.624480 8.674266 4.894678 3.489132 7.477883 40 H 5.119020 7.192638 2.519458 5.651796 6.197686 41 H 4.123093 4.345937 5.001585 10.847174 4.440248 42 H 7.042417 6.034612 8.308233 15.017960 6.986530 43 H 6.661953 5.989377 7.432219 14.714611 6.902760 44 H 3.259392 3.979993 4.039782 10.911146 4.128402 45 H 2.504561 4.191964 2.723092 9.139611 3.742409 46 H 5.560767 6.838821 2.974284 9.622579 6.552446 47 H 6.609016 7.846262 3.468893 10.533222 7.683290 48 H 6.028163 6.827845 4.174219 11.317465 6.888953 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758566 2.549906 1.560318 0.000000 15 C 5.822711 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956591 2.519847 1.506411 2.483349 17 C 7.213118 4.763313 4.814473 3.913881 4.678578 18 C 6.663062 4.352666 4.273818 3.671170 4.347920 19 C 10.375044 8.932765 8.948899 8.928046 9.261658 20 C 7.379228 5.329550 5.293732 4.938769 5.480230 21 C 8.365606 6.359021 6.528083 6.144452 6.770240 22 C 9.247345 7.439747 7.599394 7.344419 7.884469 23 C 9.247092 7.634402 7.638523 7.541370 7.924487 24 C 8.364104 6.803420 6.618817 6.603728 6.863846 25 C 7.384405 5.606220 5.361141 5.240571 5.552990 26 C 3.205700 2.504700 1.524033 2.531524 3.010244 27 C 3.563769 3.561937 2.535709 3.626291 3.682866 28 C 4.200003 4.691984 3.806509 4.772756 4.695396 29 C 4.524838 5.047553 4.346576 5.123206 5.149160 30 C 4.242794 4.364588 3.842772 4.415540 4.690379 31 C 3.589840 3.090096 2.554055 3.111795 3.649893 32 H 3.129051 4.453272 5.177148 6.603831 7.549712 33 H 1.081621 2.862441 3.524228 4.819366 5.837317 34 H 4.268234 2.617542 1.931586 2.542246 3.114028 35 H 4.899232 2.769257 2.166083 1.093398 2.161027 36 H 8.139323 5.721709 5.872905 4.949941 5.678928 37 H 8.602091 6.501560 6.806654 6.302923 7.046979 38 H 10.085906 8.298514 8.558910 8.276393 8.866777 39 H 8.617496 7.270679 6.970685 7.085673 7.207275 40 H 6.831013 5.126537 4.649514 4.615092 4.773644 41 H 3.850616 3.808926 2.735909 3.877731 3.826521 42 H 5.347981 6.092032 5.429414 6.175791 6.119881 43 H 4.909752 5.041610 4.687472 5.084966 5.407190 44 H 2.750825 1.091679 2.187205 2.820507 4.242216 45 H 3.314890 1.091709 2.179466 2.760030 4.183186 46 H 5.977163 4.191801 2.764450 2.162653 1.091702 47 H 6.787797 4.714122 3.502572 2.171484 1.092275 48 H 5.787797 4.240590 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338655 6.787229 27 C 4.890996 7.260243 6.598827 10.626969 7.436417 28 C 6.141499 8.544423 7.948744 11.976808 8.818224 29 C 6.575618 8.973487 8.566963 12.993202 9.585394 30 C 5.852705 8.172982 7.947436 12.766200 9.097030 31 C 4.503403 6.807088 6.584410 11.502316 7.754231 32 H 6.765166 7.987397 7.079929 8.921744 7.171901 33 H 5.695444 7.607659 7.195567 11.282191 8.062646 34 H 2.528595 4.285031 3.268251 7.144377 3.860614 35 H 2.120205 4.255056 4.326945 9.806611 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670714 3.405995 39 H 6.184628 5.877627 4.636229 2.672975 3.405275 40 H 3.772193 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354897 9.899634 7.007735 42 H 7.641418 10.040513 9.645605 14.019818 10.659513 43 H 6.483963 8.708276 8.626725 13.635185 9.850062 44 H 3.354167 5.081533 4.947946 9.821596 6.066608 45 H 2.562934 3.917212 3.497395 8.054364 4.422374 46 H 2.755918 4.794822 4.180329 8.563313 5.076344 47 H 2.696834 4.495065 4.398514 9.429365 5.584017 48 H 3.437352 5.711757 5.402550 10.237549 6.526026 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043970 9.095300 9.064667 7.974351 6.757404 27 C 8.753689 9.675558 9.449546 8.246410 7.150941 28 C 10.135473 11.061962 10.819599 9.598912 8.523081 29 C 10.860854 11.886313 11.773407 10.611641 9.455965 30 C 10.304104 11.426249 11.474098 10.408339 9.168036 31 C 8.939532 10.082260 10.184398 9.166575 7.897621 32 H 7.961460 8.409812 8.122353 7.342249 6.833026 33 H 9.074348 10.042601 10.102581 9.204876 8.143748 34 H 5.179017 6.061208 5.892633 4.777456 3.602355 35 H 6.795756 8.068047 8.396394 7.547402 6.171041 36 H 2.926240 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153975 8.794086 7.535910 6.541450 42 H 11.940592 12.956670 12.818198 11.637409 10.501598 43 H 11.006190 12.180327 12.314507 11.298488 10.026349 44 H 7.009806 8.170421 8.493598 7.737345 6.503343 45 H 5.354452 6.448469 6.740284 6.029080 4.845194 46 H 6.433724 7.419215 7.289197 6.132019 4.900383 47 H 6.785129 7.937611 8.078439 7.110132 5.798175 48 H 7.830432 8.931640 8.923151 7.811615 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559462 5.489733 6.288530 7.070890 7.125309 33 H 3.023675 3.474716 3.842822 3.850820 3.438839 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288559 8.333955 9.611409 10.006651 9.159542 37 H 8.325739 9.173670 10.536559 11.145116 10.464832 38 H 10.067708 10.692652 12.078849 12.871385 12.364742 39 H 8.216014 8.306842 9.612543 10.720272 10.656638 40 H 5.950260 6.228681 7.581891 8.567271 8.372373 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944689 4.015156 45 H 3.456324 4.470864 5.686729 6.108038 5.410791 46 H 3.350501 3.703016 4.814124 5.530154 5.300861 47 H 4.011209 4.738133 5.668118 6.001976 5.446018 48 H 2.670071 3.182466 3.949125 4.294570 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418159 0.000000 33 H 2.992468 4.162024 0.000000 34 H 4.436631 4.862882 4.853637 0.000000 35 H 2.791646 7.124064 4.752214 3.541858 0.000000 36 H 7.798272 8.806773 8.537937 5.323977 5.198299 37 H 9.082755 8.425479 9.242998 5.706003 6.799968 38 H 11.007771 9.174131 10.884082 7.083641 8.937507 39 H 9.486304 7.381394 9.486317 5.055307 8.092462 40 H 7.157370 6.448739 7.553597 2.814700 5.629190 41 H 3.371398 5.128045 4.042762 3.179068 4.515195 42 H 3.388392 7.834759 4.611956 6.934997 6.025917 43 H 2.133653 7.924427 3.976083 6.558098 4.528855 44 H 2.785124 5.162857 2.717450 3.615222 2.595560 45 H 4.093636 4.587895 3.808335 2.507210 3.089907 46 H 4.294053 7.284429 6.152550 2.665249 3.062199 47 H 4.448207 8.523819 6.767989 3.942095 2.518465 48 H 3.120801 7.771675 5.644170 3.757214 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879629 10.194096 7.491488 5.571813 42 H 11.069002 12.228257 13.945840 11.707583 9.593799 43 H 9.642455 11.080587 13.085186 11.601538 9.275521 44 H 5.970053 7.005048 8.972216 8.267507 6.075631 45 H 4.825233 5.458147 7.269067 6.604362 4.537463 46 H 5.807189 6.869186 8.447692 6.360238 4.012931 47 H 5.387687 6.975029 8.873101 7.526455 5.129211 48 H 6.709982 8.108907 9.924247 8.078611 5.685046 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941257 4.488310 0.000000 45 H 4.550863 7.162900 6.057596 1.779488 0.000000 46 H 3.532095 6.495021 6.137264 4.755936 4.368285 47 H 4.903769 6.924685 6.030559 4.929582 4.843698 48 H 3.521085 5.198986 4.637148 4.447560 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239797557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000001 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1110 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 1514. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000004269 -0.000002109 2 9 -0.000001159 -0.000001856 -0.000000552 3 9 0.000001997 0.000004334 0.000001494 4 8 0.000000727 0.000001256 0.000000420 5 7 -0.000002712 0.000001004 0.000001411 6 7 -0.000003122 0.000002096 0.000001729 7 7 -0.000003892 0.000003254 0.000002735 8 7 0.000000753 -0.000001342 -0.000000795 9 7 0.000001274 0.000001664 0.000000433 10 6 -0.000003813 0.000003190 0.000002884 11 6 -0.000003877 0.000001806 0.000002131 12 6 -0.000001952 -0.000000319 0.000000487 13 6 -0.000000075 0.000000093 0.000000025 14 6 0.000000936 -0.000001465 -0.000001099 15 6 0.000002972 -0.000001207 -0.000001415 16 6 0.000000687 -0.000002352 -0.000001263 17 6 0.000000040 -0.000003997 -0.000001916 18 6 0.000000528 -0.000002221 -0.000001375 19 6 0.000001007 0.000000985 0.000000033 20 6 0.000000597 -0.000001453 -0.000000860 21 6 -0.000000139 -0.000002209 -0.000001072 22 6 0.000000109 -0.000001511 -0.000000724 23 6 0.000000960 0.000000170 -0.000000205 24 6 0.000001696 0.000000979 0.000000049 25 6 0.000001468 0.000000138 -0.000000369 26 6 0.000000254 0.000000651 0.000000236 27 6 0.000001009 0.000002266 0.000000811 28 6 0.000001121 0.000002803 0.000001079 29 6 0.000000577 0.000001854 0.000000711 30 6 -0.000000256 0.000000243 0.000000213 31 6 -0.000000421 -0.000000414 -0.000000035 32 1 -0.000004084 0.000004274 0.000003317 33 1 -0.000003543 0.000001354 0.000001681 34 1 0.000000658 0.000000855 0.000000204 35 1 0.000000262 -0.000002584 -0.000001367 36 1 -0.000000259 -0.000004934 -0.000002319 37 1 -0.000000886 -0.000003461 -0.000001419 38 1 -0.000000563 -0.000002061 -0.000000849 39 1 0.000002365 0.000002245 0.000000366 40 1 0.000002092 0.000000810 -0.000000228 41 1 0.000001502 0.000003056 0.000001013 42 1 0.000000701 0.000002338 0.000000910 43 1 -0.000000760 -0.000000579 -0.000000062 44 1 -0.000002679 -0.000001341 0.000000134 45 1 -0.000002221 -0.000000798 0.000000226 46 1 0.000003474 -0.000000219 -0.000001171 47 1 0.000003537 -0.000002317 -0.000002195 48 1 0.000003146 -0.000000811 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000051 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.00D-11 DEPred=-2.55D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.04223930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 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D120 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.902590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964122 7.929912 6.648873 2 9 0 -2.037570 10.789939 2.893224 3 9 0 2.327136 9.578273 -0.075645 4 8 0 1.106919 8.410598 4.411571 5 7 0 1.141263 11.148670 5.065995 6 7 0 2.166201 10.869313 5.895512 7 7 0 2.746637 12.497965 4.439404 8 7 0 -0.478318 7.356344 6.487918 9 7 0 3.707275 4.247052 12.059646 10 6 0 3.101871 11.703094 5.483608 11 6 0 1.508023 12.114903 4.202001 12 6 0 -0.087012 10.386187 5.128829 13 6 0 -0.047950 9.169278 4.169091 14 6 0 -1.327994 8.296898 4.356262 15 6 0 -1.292885 7.067525 3.438566 16 6 0 -1.457411 7.850999 5.789335 17 6 0 -2.195855 7.247638 8.025640 18 6 0 -0.874418 7.014065 7.765969 19 6 0 2.936635 4.718704 11.336196 20 6 0 0.109129 6.433436 8.698339 21 6 0 -0.140612 6.390729 10.075610 22 6 0 0.781069 5.827107 10.943560 23 6 0 1.976459 5.303325 10.438317 24 6 0 2.241969 5.350226 9.066009 25 6 0 1.311258 5.912899 8.205222 26 6 0 0.046132 9.669476 2.732557 27 6 0 1.161510 9.374756 1.949901 28 6 0 1.245195 9.874592 0.659130 29 6 0 0.256637 10.669356 0.100956 30 6 0 -0.860706 10.970364 0.873273 31 6 0 -0.943755 10.468659 2.161022 32 1 0 4.072720 11.744252 5.955827 33 1 0 0.845903 12.498901 3.437773 34 1 0 1.017189 8.018947 5.297469 35 1 0 -2.197838 8.911701 4.109470 36 1 0 -2.752767 7.038191 8.926557 37 1 0 -1.053534 6.817892 10.477051 38 1 0 0.587997 5.797004 12.009901 39 1 0 3.171684 4.944668 8.683181 40 1 0 1.506374 5.947839 7.139671 41 1 0 1.959980 8.766586 2.354909 42 1 0 0.366802 11.039883 -0.911004 43 1 0 -1.666939 11.587386 0.494309 44 1 0 -0.928737 11.038043 4.887281 45 1 0 -0.183392 10.043592 6.160900 46 1 0 -0.398670 6.477204 3.647645 47 1 0 -2.175090 6.444811 3.602906 48 1 0 -1.273753 7.373830 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810733 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670113 4.225452 4.794528 0.000000 5 N 5.451613 3.867118 5.505353 2.815402 0.000000 6 N 5.960524 5.166403 6.111252 3.060953 1.347826 7 N 7.639479 5.310053 5.393167 4.404091 2.188708 8 N 2.556190 5.209862 7.475821 2.817028 4.361954 9 N 9.345987 12.642623 13.326365 9.087905 10.155191 10 C 7.238164 5.827332 6.001698 3.996202 2.079849 11 C 6.595560 4.004954 5.040208 3.731846 1.347073 12 C 4.076958 2.994265 5.793737 2.417205 1.447061 13 C 4.023606 2.865827 4.881198 1.402894 2.477228 14 C 2.840362 2.976447 5.885889 2.438193 3.838431 15 C 3.720594 3.835143 5.635431 2.917129 5.022883 16 C 1.736436 4.166703 7.190568 2.964317 4.260394 17 C 1.717912 6.238161 9.566615 5.032126 5.925699 18 C 2.540383 6.273261 8.849634 4.138598 5.333647 19 C 8.191569 11.527636 12.418414 8.057815 9.158780 20 C 3.985553 7.568804 9.580833 4.825053 6.040915 21 C 4.699343 8.633549 10.922372 6.141461 7.026909 22 C 6.073927 9.868249 11.742421 7.031890 7.936910 23 C 6.757824 10.155973 11.355243 6.836147 7.982947 24 C 6.292910 9.274061 10.072412 5.684894 7.129770 25 C 4.976891 7.950943 9.112614 4.546652 6.107122 26 C 5.236911 2.371300 3.619019 2.351410 2.971911 27 C 6.417847 3.623081 2.345834 2.644315 3.585698 28 C 7.574770 4.074994 1.341005 4.030286 4.588522 29 C 7.794425 3.615893 2.347044 4.940280 5.065956 30 C 6.857570 2.344731 3.605647 4.789937 4.649580 31 C 5.537863 1.354906 4.061305 3.675030 3.639861 32 H 8.034093 6.901152 6.642077 4.721647 3.120891 33 H 6.760408 3.395806 4.802939 4.210776 2.135760 34 H 4.205361 4.773923 5.746113 0.972757 3.140723 35 H 2.828369 2.243372 6.199588 3.356156 4.131412 36 H 2.455134 7.140604 10.644110 6.096374 6.852988 37 H 4.420621 8.617420 11.419634 6.632821 7.269959 38 H 6.775506 10.720859 12.782137 8.052005 8.784319 39 H 7.120267 9.737922 9.944878 5.875592 7.462994 40 H 4.914757 7.351040 8.118774 3.696929 5.610890 41 H 6.586724 4.512665 2.588674 2.254839 3.700623 42 H 8.827157 4.507285 2.583996 5.982534 6.027947 43 H 7.275882 2.555011 4.507107 5.755971 5.383194 44 H 4.111748 2.295066 6.112469 3.357627 2.080643 45 H 3.526786 3.830498 6.738973 2.718772 2.043214 46 H 4.207051 4.674915 5.559634 2.566787 5.119151 47 H 3.479369 4.404850 6.604571 3.910222 5.938444 48 H 4.615481 3.536415 4.889425 3.290643 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405702 0.000000 9 N 9.177462 11.272466 7.630927 0.000000 10 C 1.319218 1.359549 5.720196 9.960088 0.000000 11 C 2.202878 1.318052 5.640466 11.335006 2.086254 12 C 2.428616 3.600622 3.343679 10.006088 3.468297 13 C 3.282241 4.354646 2.974711 10.029501 4.250830 14 C 4.603912 5.853076 2.480029 10.054715 5.700595 15 C 5.696969 6.841718 3.169461 10.357591 6.707055 16 C 4.717208 6.410197 1.300509 8.887025 5.976551 17 C 6.056526 8.053277 2.307886 7.753945 7.374207 18 C 5.254228 7.365545 1.381110 6.861773 6.557976 19 C 8.247703 10.398017 6.490366 1.157463 9.113824 20 C 5.635991 7.865971 2.466337 5.387514 6.860051 21 C 6.546168 8.797805 3.730683 4.830940 7.734430 22 C 7.268096 9.521967 4.876204 3.507834 8.350115 23 C 7.187023 9.399094 5.083942 2.596179 8.171458 24 C 6.365384 8.529381 4.251003 3.510837 7.343839 25 C 5.534594 7.720415 2.869712 4.834515 6.643782 26 C 3.992315 4.266896 4.441662 11.393034 4.587093 27 C 4.337159 4.297056 5.230356 11.618142 4.655454 28 C 5.409012 4.840133 6.579273 12.950012 5.483270 29 C 6.104366 5.325977 7.232530 14.005826 6.175509 30 C 5.864747 5.297526 6.688169 13.827665 6.123243 31 C 4.876347 4.788330 5.350249 12.582656 5.378708 32 H 2.098565 2.150842 6.344195 9.674614 1.080385 33 H 3.230979 2.148501 6.123957 12.272619 3.147721 34 H 3.130890 4.877384 2.023056 8.196999 4.237156 35 H 5.105588 6.117024 3.321581 10.946899 6.145490 36 H 6.932602 8.954726 3.349821 7.703171 8.239661 37 H 6.911672 9.119086 4.066201 5.637297 8.128165 38 H 8.099679 10.338039 5.836169 3.483492 9.153905 39 H 6.624463 8.674250 4.894678 3.489132 7.477865 40 H 5.119005 7.192625 2.519459 5.651796 6.197671 41 H 4.123088 4.345934 5.001584 10.847173 4.440242 42 H 7.042413 6.034607 8.308232 15.017958 6.986524 43 H 6.661950 5.989372 7.432219 14.714608 6.902756 44 H 3.259392 3.979993 4.039780 10.911140 4.128402 45 H 2.504562 4.191965 2.723091 9.139605 3.742409 46 H 5.560764 6.838817 2.974287 9.622584 6.552441 47 H 6.609013 7.846261 3.468893 10.533224 7.683287 48 H 6.028162 6.827844 4.174221 11.317469 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331492 1.550320 0.000000 14 C 4.758566 2.549907 1.560318 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483348 17 C 7.213127 4.763321 4.814475 3.913881 4.678573 18 C 6.663066 4.352669 4.273819 3.671171 4.347918 19 C 10.375039 8.932760 8.948897 8.928046 9.261661 20 C 7.379230 5.329551 5.293732 4.938770 5.480231 21 C 8.365611 6.359025 6.528085 6.144452 6.770239 22 C 9.247348 7.439749 7.599395 7.344419 7.884469 23 C 9.247089 7.634399 7.638522 7.541370 7.924489 24 C 8.364096 6.803414 6.618814 6.603728 6.863849 25 C 7.384399 5.606216 5.361138 5.240571 5.552993 26 C 3.205698 2.504700 1.524033 2.531523 3.010244 27 C 3.563767 3.561936 2.535709 3.626290 3.682865 28 C 4.200000 4.691984 3.806509 4.772756 4.695395 29 C 4.524836 5.047552 4.346576 5.123206 5.149160 30 C 4.242791 4.364588 3.842772 4.415540 4.690379 31 C 3.589838 3.090096 2.554055 3.111795 3.649894 32 H 3.129051 4.453272 5.177146 6.603830 7.549709 33 H 1.081621 2.862440 3.524229 4.819366 5.837317 34 H 4.268234 2.617542 1.931585 2.542245 3.114027 35 H 4.899232 2.769258 2.166084 1.093398 2.161027 36 H 8.139334 5.721718 5.872908 4.949941 5.678923 37 H 8.602102 6.501567 6.806657 6.302923 7.046977 38 H 10.085911 8.298517 8.558912 8.276393 8.866777 39 H 8.617483 7.270670 6.970680 7.085673 7.207280 40 H 6.831002 5.126529 4.649510 4.615093 4.773649 41 H 3.850615 3.808926 2.735909 3.877730 3.826520 42 H 5.347978 6.092032 5.429414 6.175790 6.119881 43 H 4.909749 5.041610 4.687472 5.084966 5.407191 44 H 2.750825 1.091679 2.187205 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760031 4.183187 46 H 5.977160 4.191800 2.764449 2.162653 1.091702 47 H 6.787796 4.714123 3.502572 2.171484 1.092275 48 H 5.787797 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237671 5.764882 10.338653 6.787229 27 C 4.890996 7.260244 6.598827 10.626967 7.436417 28 C 6.141499 8.544424 7.948744 11.976806 8.818224 29 C 6.575618 8.973488 8.566964 12.993200 9.585394 30 C 5.852706 8.172984 7.947437 12.766198 9.097030 31 C 4.503403 6.807090 6.584411 11.502314 7.754232 32 H 6.765167 7.987409 7.079934 8.921736 7.171903 33 H 5.695445 7.607667 7.195570 11.282186 8.062647 34 H 2.528594 4.285031 3.268251 7.144375 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672975 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354897 9.899632 7.007735 42 H 7.641418 10.040515 9.645605 14.019816 10.659513 43 H 6.483964 8.708279 8.626726 13.635182 9.850063 44 H 3.354169 5.081541 4.947949 9.821591 6.066609 45 H 2.562937 3.917222 3.497400 8.054359 4.422375 46 H 2.755919 4.794819 4.180330 8.563317 5.076346 47 H 2.696832 4.495057 4.398510 9.429366 5.584015 48 H 3.437351 5.711753 5.402550 10.237553 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095300 9.064665 7.974349 6.757401 27 C 8.753690 9.675559 9.449545 8.246407 7.150938 28 C 10.135475 11.061963 10.819598 9.598909 8.523079 29 C 10.860855 11.886313 11.773406 10.611638 9.455962 30 C 10.304106 11.426250 11.474096 10.408336 9.168034 31 C 8.939533 10.082261 10.184396 9.166572 7.897619 32 H 7.961469 8.409818 8.122349 7.342237 6.833017 33 H 9.074352 10.042603 10.102578 9.204869 8.143743 34 H 5.179019 6.061209 5.892632 4.777453 3.602352 35 H 6.795757 8.068047 8.396394 7.547402 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153977 8.794085 7.535908 6.541447 42 H 11.940594 12.956671 12.818196 11.637407 10.501596 43 H 11.006191 12.180328 12.314506 11.298485 10.026347 44 H 7.009809 8.170422 8.493594 7.737339 6.503338 45 H 5.354456 6.448470 6.740281 6.029073 4.845189 46 H 6.433725 7.419217 7.289201 6.132025 4.900388 47 H 6.785125 7.937608 8.078439 7.110135 5.798177 48 H 7.830432 8.931641 8.923154 7.811619 6.529227 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489727 6.288523 7.070884 7.125304 33 H 3.023674 3.474717 3.842823 3.850820 3.438837 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968549 5.018165 4.061894 36 H 7.288562 8.333957 9.611410 10.006653 9.159545 37 H 8.325742 9.173673 10.536562 11.145119 10.464835 38 H 10.067709 10.692653 12.078851 12.871386 12.364744 39 H 8.216009 8.306837 9.612539 10.720267 10.656634 40 H 5.950256 6.228676 7.581887 8.567268 8.372369 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944689 4.015155 45 H 3.456324 4.470863 5.686729 6.108037 5.410791 46 H 3.350498 3.703013 4.814120 5.530151 5.300859 47 H 4.011209 4.738133 5.668118 6.001977 5.446020 48 H 2.670072 3.182467 3.949126 4.294570 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992466 4.162024 0.000000 34 H 4.436631 4.862880 4.853638 0.000000 35 H 2.791647 7.124064 4.752215 3.541857 0.000000 36 H 7.798275 8.806788 8.537947 5.323977 5.198299 37 H 9.082758 8.425495 9.243007 5.706006 6.799968 38 H 11.007772 9.174141 10.884086 7.083642 8.937507 39 H 9.486299 7.381373 9.486306 5.055303 8.092462 40 H 7.157366 6.448723 7.553588 2.814694 5.629190 41 H 3.371398 5.128038 4.042763 3.179068 4.515196 42 H 3.388392 7.834752 4.611955 6.934997 6.025918 43 H 2.133653 7.924423 3.976080 6.558098 4.528856 44 H 2.785123 5.162858 2.717449 3.615222 2.595562 45 H 4.093636 4.587896 3.808334 2.507209 3.089909 46 H 4.294052 7.284424 6.152548 2.665248 3.062199 47 H 4.448209 8.523816 6.767989 3.942092 2.518465 48 H 3.120801 7.771673 5.644171 3.757216 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879632 10.194098 7.491483 5.571808 42 H 11.069004 12.228260 13.945841 11.707578 9.593795 43 H 9.642458 11.080590 13.085187 11.601534 9.275519 44 H 5.970063 7.005054 8.972218 8.267498 6.075624 45 H 4.825245 5.458155 7.269070 6.604352 4.537455 46 H 5.807185 6.869186 8.447693 6.360245 4.012938 47 H 5.387677 6.975023 8.873098 7.526461 5.129216 48 H 6.709977 8.108905 9.924248 8.078617 5.685051 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532091 6.495018 6.137263 4.755936 4.368286 47 H 4.903768 6.924686 6.030562 4.929584 4.843699 48 H 3.521086 5.198987 4.637148 4.447560 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723252 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240780106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2216 1144. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000004296 -0.000002114 2 9 -0.000001217 -0.000001914 -0.000000572 3 9 0.000001965 0.000004375 0.000001513 4 8 0.000000721 0.000001221 0.000000528 5 7 -0.000002671 0.000001131 0.000001494 6 7 -0.000003118 0.000002037 0.000001664 7 7 -0.000003965 0.000003263 0.000002677 8 7 0.000000617 -0.000001447 -0.000000814 9 7 0.000001206 0.000001611 0.000000315 10 6 -0.000003884 0.000003235 0.000003052 11 6 -0.000003853 0.000001701 0.000002117 12 6 -0.000001848 -0.000000364 0.000000426 13 6 -0.000000108 0.000000126 -0.000000030 14 6 0.000000996 -0.000001570 -0.000001087 15 6 0.000002948 -0.000001198 -0.000001426 16 6 0.000000756 -0.000002359 -0.000001165 17 6 0.000000053 -0.000003887 -0.000001789 18 6 0.000000601 -0.000002203 -0.000001549 19 6 0.000001186 0.000000966 0.000000317 20 6 0.000000604 -0.000001429 -0.000000831 21 6 -0.000000128 -0.000002203 -0.000001131 22 6 0.000000025 -0.000001395 -0.000000738 23 6 0.000000961 0.000000144 -0.000000261 24 6 0.000001585 0.000000977 -0.000000086 25 6 0.000001484 0.000000173 -0.000000376 26 6 0.000000207 0.000000636 0.000000184 27 6 0.000001038 0.000002207 0.000000800 28 6 0.000001150 0.000002782 0.000001081 29 6 0.000000588 0.000001875 0.000000658 30 6 -0.000000256 0.000000211 0.000000235 31 6 -0.000000390 -0.000000336 -0.000000020 32 1 -0.000004075 0.000004301 0.000003309 33 1 -0.000003514 0.000001382 0.000001661 34 1 0.000000732 0.000000879 0.000000146 35 1 0.000000273 -0.000002553 -0.000001351 36 1 -0.000000254 -0.000004901 -0.000002298 37 1 -0.000000877 -0.000003427 -0.000001397 38 1 -0.000000550 -0.000002046 -0.000000797 39 1 0.000002378 0.000002175 0.000000357 40 1 0.000002065 0.000000768 -0.000000213 41 1 0.000001503 0.000003075 0.000001022 42 1 0.000000701 0.000002324 0.000000928 43 1 -0.000000775 -0.000000595 -0.000000064 44 1 -0.000002690 -0.000001295 0.000000124 45 1 -0.000002231 -0.000000845 0.000000263 46 1 0.000003438 -0.000000186 -0.000001170 47 1 0.000003529 -0.000002310 -0.000002209 48 1 0.000003165 -0.000000815 -0.000001381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004901 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000071 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 5.46D-12 DEPred=-2.90D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-9.61104402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58291 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 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0.02440 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.460667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964105 7.929960 6.648887 2 9 0 -2.037577 10.789921 2.893212 3 9 0 2.327146 9.578282 -0.075641 4 8 0 1.106926 8.410610 4.411576 5 7 0 1.141245 11.148684 5.065998 6 7 0 2.166182 10.869333 5.895517 7 7 0 2.746612 12.497991 4.439413 8 7 0 -0.478317 7.356332 6.487914 9 7 0 3.707261 4.246998 12.059628 10 6 0 3.101848 11.703123 5.483620 11 6 0 1.508001 12.114922 4.202007 12 6 0 -0.087023 10.386191 5.128825 13 6 0 -0.047948 9.169281 4.169090 14 6 0 -1.327985 8.296889 4.356259 15 6 0 -1.292858 7.067510 3.438573 16 6 0 -1.457405 7.851002 5.789336 17 6 0 -2.195840 7.247686 8.025656 18 6 0 -0.874411 7.014078 7.765973 19 6 0 2.936624 4.718663 11.336184 20 6 0 0.109132 6.433437 8.698340 21 6 0 -0.140594 6.390756 10.075614 22 6 0 0.781084 5.827121 10.943560 23 6 0 1.976453 5.303300 10.438309 24 6 0 2.241947 5.350175 9.065997 25 6 0 1.311240 5.912861 8.205214 26 6 0 0.046135 9.669475 2.732555 27 6 0 1.161517 9.374760 1.949902 28 6 0 1.245201 9.874594 0.659131 29 6 0 0.256639 10.669349 0.100952 30 6 0 -0.860709 10.970349 0.873264 31 6 0 -0.943758 10.468648 2.161014 32 1 0 4.072695 11.744287 5.955842 33 1 0 0.845882 12.498917 3.437776 34 1 0 1.017194 8.018953 5.297471 35 1 0 -2.197833 8.911682 4.109456 36 1 0 -2.752747 7.038263 8.926581 37 1 0 -1.053499 6.817949 10.477061 38 1 0 0.588024 5.797037 12.009904 39 1 0 3.171646 4.944586 8.683164 40 1 0 1.506343 5.947782 7.139660 41 1 0 1.959991 8.766599 2.354914 42 1 0 0.366803 11.039874 -0.911009 43 1 0 -1.666946 11.587364 0.494296 44 1 0 -0.928752 11.038041 4.887268 45 1 0 -0.183409 10.043600 6.160896 46 1 0 -0.398642 6.477196 3.647667 47 1 0 -2.175061 6.444793 3.602907 48 1 0 -1.273714 7.373807 2.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810710 0.000000 3 F 8.713988 5.415992 0.000000 4 O 4.670105 4.225452 4.794530 0.000000 5 N 5.451571 3.867120 5.505359 2.815403 0.000000 6 N 5.960481 5.166404 6.111256 3.060951 1.347826 7 N 7.639436 5.310057 5.393179 4.404092 2.188708 8 N 2.556190 5.209866 7.475824 2.817033 4.361968 9 N 9.345986 12.642634 13.326368 9.087910 10.155224 10 C 7.238121 5.827335 6.001708 3.996202 2.079849 11 C 6.595518 4.004958 5.040220 3.731850 1.347073 12 C 4.076918 2.994265 5.793738 2.417205 1.447061 13 C 4.023591 2.865827 4.881198 1.402895 2.477229 14 C 2.840364 2.976447 5.885889 2.438192 3.838432 15 C 3.720619 3.835150 5.635433 2.917124 5.022883 16 C 1.736436 4.166699 7.190569 2.964317 4.260389 17 C 1.717912 6.238145 9.566614 5.032119 5.925665 18 C 2.540383 6.273256 8.849634 4.138596 5.333639 19 C 8.191568 11.527646 12.418418 8.057820 9.158810 20 C 3.985552 7.568806 9.580834 4.825054 6.040921 21 C 4.699343 8.633545 10.922364 6.141452 7.026894 22 C 6.073927 9.868248 11.742415 7.031884 7.936906 23 C 6.757823 10.155980 11.355246 6.836151 7.982971 24 C 6.292908 9.274074 10.072423 5.684908 7.129815 25 C 4.976889 7.950953 9.112625 4.546667 6.107161 26 C 5.236899 2.371300 3.619019 2.351410 2.971916 27 C 6.417840 3.623081 2.345834 2.644316 3.585703 28 C 7.574764 4.074994 1.341006 4.030287 4.588528 29 C 7.794415 3.615893 2.347043 4.940281 5.065962 30 C 6.857555 2.344731 3.605647 4.789938 4.649585 31 C 5.537846 1.354906 4.061304 3.675031 3.639865 32 H 8.034050 6.901155 6.642086 4.721646 3.120891 33 H 6.760370 3.395814 4.802953 4.210782 2.135761 34 H 4.205352 4.773924 5.746113 0.972757 3.140731 35 H 2.828367 2.243372 6.199584 3.356156 4.131416 36 H 2.455135 7.140585 10.644107 6.096366 6.852944 37 H 4.420622 8.617408 11.419620 6.632805 7.269922 38 H 6.775506 10.720855 12.782127 8.051994 8.784305 39 H 7.120265 9.737940 9.944897 5.875615 7.463059 40 H 4.914753 7.351055 8.118795 3.696959 5.610950 41 H 6.586721 4.512665 2.588674 2.254841 3.700628 42 H 8.827148 4.507285 2.583996 5.982535 6.027953 43 H 7.275865 2.555011 4.507107 5.755972 5.383199 44 H 4.111706 2.295063 6.112466 3.357627 2.080643 45 H 3.526738 3.830495 6.738976 2.718774 2.043213 46 H 4.207071 4.674924 5.559648 2.566785 5.119152 47 H 3.479412 4.404851 6.604570 3.910220 5.938444 48 H 4.615507 3.536427 4.889419 3.290631 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436833 6.405715 0.000000 9 N 9.177500 11.272507 7.630925 0.000000 10 C 1.319218 1.359549 5.720208 9.960131 0.000000 11 C 2.202878 1.318052 5.640479 11.335042 2.086254 12 C 2.428616 3.600622 3.343693 10.006114 3.468297 13 C 3.282240 4.354648 2.974718 10.029509 4.250830 14 C 4.603909 5.853077 2.480027 10.054711 5.700595 15 C 5.696963 6.841720 3.169444 10.357561 6.707053 16 C 4.717201 6.410192 1.300509 8.887023 5.976545 17 C 6.056489 8.053240 2.307887 7.753945 7.374169 18 C 5.254218 7.365536 1.381110 6.861773 6.557966 19 C 8.247738 10.398053 6.490365 1.157463 9.113862 20 C 5.635995 7.865976 2.466336 5.387514 6.860056 21 C 6.546150 8.797786 3.730682 4.830942 7.734409 22 C 7.268090 9.521960 4.876203 3.507836 8.350107 23 C 7.187049 9.399121 5.083941 2.596179 8.171487 24 C 6.365437 8.529434 4.251002 3.510836 7.343896 25 C 5.534640 7.720459 2.869711 4.834514 6.643830 26 C 3.992316 4.266902 4.441666 11.393042 4.587098 27 C 4.337162 4.297065 5.230360 11.618146 4.655461 28 C 5.409016 4.840143 6.579276 12.950016 5.483279 29 C 6.104370 5.325988 7.232533 14.005832 6.175517 30 C 5.864750 5.297535 6.688172 13.827673 6.123250 31 C 4.876350 4.788337 5.350253 12.582665 5.378714 32 H 2.098565 2.150842 6.344206 9.674662 1.080385 33 H 3.230980 2.148501 6.123971 12.272652 3.147721 34 H 3.130894 4.877390 2.023060 8.197004 4.237162 35 H 5.105589 6.117028 3.321583 10.946901 6.145493 36 H 6.932555 8.954678 3.349821 7.703171 8.239611 37 H 6.911628 9.119041 4.066200 5.637299 8.128117 38 H 8.099660 10.338018 5.836168 3.483494 9.153881 39 H 6.624541 8.674330 4.894677 3.489130 7.477952 40 H 5.119077 7.192694 2.519457 5.651795 6.197746 41 H 4.123090 4.345940 5.001588 10.847176 4.440248 42 H 7.042418 6.034619 8.308235 15.017964 6.986533 43 H 6.661953 5.989381 7.432222 14.714618 6.902763 44 H 3.259394 3.979992 4.039794 10.911170 4.128402 45 H 2.504564 4.191964 2.723108 9.139636 3.742410 46 H 5.560757 6.838821 2.974261 9.622542 6.552440 47 H 6.609010 7.846262 3.468877 10.533193 7.683286 48 H 6.028154 6.827844 4.174205 11.317435 6.888947 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331495 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822715 3.914669 2.549685 1.534521 0.000000 16 C 5.430862 2.956587 2.519846 1.506411 2.483349 17 C 7.213093 4.763292 4.814465 3.913882 4.678586 18 C 6.663058 4.352663 4.273817 3.671169 4.347913 19 C 10.375070 8.932784 8.948905 8.928042 9.261634 20 C 7.379235 5.329557 5.293734 4.938767 5.480216 21 C 8.365596 6.359017 6.528079 6.144449 6.770231 22 C 9.247344 7.439749 7.599392 7.344416 7.884454 23 C 9.247113 7.634418 7.638528 7.541367 7.924464 24 C 8.364142 6.803447 6.618829 6.603724 6.863817 25 C 7.384439 5.606246 5.361153 5.240568 5.552964 26 C 3.205706 2.504700 1.524033 2.531523 3.010246 27 C 3.563778 3.561937 2.535709 3.626290 3.682866 28 C 4.200012 4.691985 3.806509 4.772756 4.695398 29 C 4.524847 5.047553 4.346576 5.123206 5.149165 30 C 4.242801 4.364588 3.842772 4.415540 4.690386 31 C 3.589846 3.090096 2.554055 3.111795 3.649899 32 H 3.129051 4.453273 5.177146 6.603829 7.549705 33 H 1.081621 2.862441 3.524235 4.819372 5.837328 34 H 4.268242 2.617548 1.931586 2.542241 3.114014 35 H 4.899237 2.769262 2.166084 1.093398 2.161027 36 H 8.139290 5.721684 5.872895 4.949942 5.678941 37 H 8.602064 6.501542 6.806643 6.302921 7.046977 38 H 10.085895 8.298510 8.558905 8.276390 8.866766 39 H 8.617551 7.270716 6.970702 7.085669 7.207241 40 H 6.831063 5.126574 4.649534 4.615089 4.773611 41 H 3.850624 3.808927 2.735910 3.877730 3.826519 42 H 5.347990 6.092032 5.429414 6.175790 6.119887 43 H 4.909758 5.041609 4.687471 5.084966 5.407198 44 H 2.750822 1.091680 2.187204 2.820509 4.242217 45 H 3.314889 1.091709 2.179466 2.760030 4.183184 46 H 5.977168 4.191799 2.764451 2.162652 1.091702 47 H 6.787800 4.714123 3.502572 2.171483 1.092275 48 H 5.787802 4.240590 2.809017 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224279 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230057 0.000000 21 C 4.715770 3.026664 2.502291 3.722123 1.400382 22 C 5.972683 4.403889 3.774465 2.455441 2.420775 23 C 6.316258 5.197072 4.265626 1.438718 2.791342 24 C 5.538579 4.937288 3.764349 2.456650 2.420234 25 C 4.154305 3.756808 2.486500 3.724373 1.399727 26 C 3.861526 6.237662 5.764880 10.338660 6.787230 27 C 4.890996 7.260240 6.598826 10.626972 7.436418 28 C 6.141499 8.544419 7.948743 11.976811 8.818225 29 C 6.575617 8.973482 8.566962 12.993207 9.585395 30 C 5.852703 8.172974 7.947434 12.766206 9.097031 31 C 4.503401 6.807079 6.584408 11.502323 7.754233 32 H 6.765161 7.987370 7.079923 8.921778 7.171907 33 H 5.695444 7.607637 7.195565 11.282216 8.062653 34 H 2.528592 4.285024 3.268248 7.144381 3.860614 35 H 2.120206 4.255056 4.326946 9.806613 5.702774 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738431 2.724066 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877626 4.636228 2.672974 3.405275 40 H 3.772191 4.022549 2.682769 4.600787 2.148847 41 H 4.930737 7.192728 6.354898 9.899637 7.007736 42 H 7.641418 10.040509 9.645604 14.019822 10.659514 43 H 6.483961 8.708267 8.626722 13.635191 9.850063 44 H 3.354164 5.081513 4.947946 9.821618 6.066617 45 H 2.562930 3.917186 3.497393 8.054388 4.422383 46 H 2.755915 4.794826 4.180316 8.563278 5.076322 47 H 2.696836 4.495084 4.398511 9.429338 5.584004 48 H 3.437352 5.711766 5.402544 10.237522 6.526012 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043965 9.095297 9.064671 7.974361 6.757413 27 C 8.753683 9.675554 9.449548 8.246419 7.150950 28 C 10.135468 11.061958 10.819602 9.598921 8.523090 29 C 10.860849 11.886310 11.773411 10.611650 9.455973 30 C 10.304100 11.426247 11.474102 10.408348 9.168044 31 C 8.939528 10.082259 10.184403 9.166585 7.897630 32 H 7.961446 8.409809 8.122380 7.342300 6.833069 33 H 9.074341 10.042602 10.102602 9.204911 8.143780 34 H 5.179010 6.061204 5.892636 4.777467 3.602368 35 H 6.795759 8.068050 8.396396 7.547402 6.171042 36 H 2.926241 4.245354 5.259349 5.274092 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346633 9.153971 8.794088 7.535920 6.541460 42 H 11.940588 12.956667 12.818201 11.637418 10.501607 43 H 11.006186 12.180326 12.314512 11.298497 10.026357 44 H 7.009806 8.170427 8.493616 7.737372 6.503368 45 H 5.354448 6.448473 6.740305 6.029113 4.845226 46 H 6.433705 7.419191 7.289165 6.131981 4.900347 47 H 6.785124 7.937600 8.078415 7.110099 5.798144 48 H 7.830422 8.931624 8.923126 7.811584 6.529197 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392717 1.384523 32 H 5.559461 5.489733 6.288531 7.070892 7.125310 33 H 3.023686 3.474731 3.842838 3.850834 3.438851 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020367 4.968544 5.018161 4.061891 36 H 7.288551 8.333951 9.611405 10.006644 9.159532 37 H 8.325729 9.173659 10.536548 11.145106 10.464822 38 H 10.067702 10.692644 12.078841 12.871379 12.364738 39 H 8.216029 8.306857 9.612558 10.720286 10.656652 40 H 5.950276 6.228698 7.581907 8.567286 8.372386 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970371 4.894571 4.944685 4.015152 45 H 3.456325 4.470866 5.686731 6.108038 5.410790 46 H 3.350508 3.703024 4.814134 5.530166 5.300873 47 H 4.011209 4.738132 5.668117 6.001978 5.446020 48 H 2.670071 3.182460 3.949122 4.294574 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418160 0.000000 33 H 2.992478 4.162024 0.000000 34 H 4.436631 4.862885 4.853648 0.000000 35 H 2.791644 7.124066 4.752222 3.541856 0.000000 36 H 7.798261 8.806737 8.537907 5.323969 5.198300 37 H 9.082746 8.425443 9.242974 5.705990 6.799971 38 H 11.007767 9.174114 10.884074 7.083633 8.937510 39 H 9.486318 7.381470 9.486368 5.055325 8.092463 40 H 7.157384 6.448803 7.553644 2.814725 5.629189 41 H 3.371398 5.128042 4.042775 3.179069 4.515193 42 H 3.388392 7.834761 4.611969 6.934998 6.025914 43 H 2.133653 7.924429 3.976092 6.558098 4.528852 44 H 2.785120 5.162858 2.717446 3.615227 2.595566 45 H 4.093635 4.587897 3.808333 2.507218 3.089911 46 H 4.294063 7.284420 6.152563 2.665231 3.062199 47 H 4.448210 8.523814 6.767998 3.942083 2.518462 48 H 3.120809 7.771665 5.644183 3.757197 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310838 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288176 4.957761 4.297554 0.000000 40 H 4.745744 4.295139 4.958357 2.482345 0.000000 41 H 8.269453 8.879618 10.194087 7.491504 5.571833 42 H 11.068996 12.228248 13.945833 11.707597 9.593812 43 H 9.642443 11.080578 13.085182 11.601552 9.275533 44 H 5.970028 7.005035 8.972216 8.267543 6.075664 45 H 4.825201 5.458128 7.269064 6.604405 4.537507 46 H 5.807197 6.869175 8.447670 6.360194 4.012887 47 H 5.387711 6.975036 8.873096 7.526414 5.129170 48 H 6.709995 8.108904 9.924235 8.078575 5.685013 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941253 4.488306 0.000000 45 H 4.550866 7.162900 6.057593 1.779488 0.000000 46 H 3.532100 6.495034 6.137277 4.755937 4.368281 47 H 4.903767 6.924687 6.030562 4.929584 4.843697 48 H 3.521074 5.198991 4.637160 4.447563 4.747051 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368841 0.0723250 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2240631688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000024 0.000014 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3146 1756. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2823 1530. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000004312 -0.000002123 2 9 -0.000001227 -0.000001901 -0.000000592 3 9 0.000001918 0.000004342 0.000001588 4 8 0.000000769 0.000001475 0.000000219 5 7 -0.000002929 0.000000869 0.000001363 6 7 -0.000003226 0.000002150 0.000002223 7 7 -0.000004405 0.000003609 0.000003173 8 7 0.000000925 -0.000001200 -0.000001019 9 7 0.000001365 0.000001589 0.000000623 10 6 -0.000003638 0.000002996 0.000002181 11 6 -0.000002974 0.000001924 0.000001602 12 6 -0.000002294 -0.000000212 0.000000591 13 6 0.000000246 -0.000000240 0.000000034 14 6 0.000000525 -0.000001582 -0.000001000 15 6 0.000002880 -0.000001274 -0.000001594 16 6 0.000000560 -0.000002071 -0.000001507 17 6 -0.000000013 -0.000003983 -0.000002073 18 6 0.000000317 -0.000002308 -0.000000908 19 6 0.000000958 0.000001074 -0.000000224 20 6 0.000000570 -0.000001441 -0.000000924 21 6 -0.000000179 -0.000002208 -0.000000813 22 6 -0.000000046 -0.000001469 -0.000000591 23 6 0.000000933 0.000000146 -0.000000095 24 6 0.000001892 0.000000881 -0.000000029 25 6 0.000001591 0.000000138 -0.000000418 26 6 0.000000288 0.000000671 0.000000407 27 6 0.000000928 0.000002345 0.000000792 28 6 0.000001358 0.000002814 0.000000877 29 6 0.000000396 0.000001770 0.000000877 30 6 -0.000000260 0.000000281 0.000000081 31 6 -0.000000343 -0.000000287 -0.000000030 32 1 -0.000004188 0.000004233 0.000003322 33 1 -0.000003592 0.000001216 0.000001805 34 1 0.000000692 0.000000843 0.000000309 35 1 0.000000387 -0.000002588 -0.000001252 36 1 -0.000000225 -0.000004934 -0.000002358 37 1 -0.000000862 -0.000003486 -0.000001440 38 1 -0.000000571 -0.000002054 -0.000000885 39 1 0.000002387 0.000002237 0.000000335 40 1 0.000002116 0.000000796 -0.000000288 41 1 0.000001548 0.000002979 0.000001059 42 1 0.000000716 0.000002343 0.000000904 43 1 -0.000000729 -0.000000581 -0.000000057 44 1 -0.000002566 -0.000001339 0.000000280 45 1 -0.000002231 -0.000000913 0.000000213 46 1 0.000003516 -0.000000279 -0.000001146 47 1 0.000003589 -0.000002269 -0.000002198 48 1 0.000003103 -0.000000790 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000091 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -4.77D-11 DEPred=-2.46D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.16966759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58291 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 -0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13176 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 -0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 -0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 -0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 -0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12138 -0.00000 0.00000 -0.00001 -0.00001 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16887 0.00000 0.00000 -0.00001 -0.00001 1.16886 D6 -0.95555 -0.00000 0.00000 -0.00001 -0.00001 -0.95555 D7 -3.05164 -0.00000 0.00000 -0.00001 -0.00001 -3.05165 D8 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01012 -0.00000 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-3.14019 D120 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.124443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964120 7.929920 6.648875 2 9 0 -2.037572 10.789935 2.893222 3 9 0 2.327140 9.578279 -0.075641 4 8 0 1.106919 8.410600 4.411572 5 7 0 1.141260 11.148671 5.065994 6 7 0 2.166197 10.869316 5.895512 7 7 0 2.746633 12.497967 4.439401 8 7 0 -0.478319 7.356341 6.487917 9 7 0 3.707274 4.247049 12.059645 10 6 0 3.101868 11.703097 5.483606 11 6 0 1.508020 12.114901 4.201997 12 6 0 -0.087014 10.386186 5.128830 13 6 0 -0.047950 9.169278 4.169091 14 6 0 -1.327993 8.296895 4.356261 15 6 0 -1.292881 7.067522 3.438566 16 6 0 -1.457411 7.850998 5.789335 17 6 0 -2.195854 7.247644 8.025643 18 6 0 -0.874418 7.014066 7.765970 19 6 0 2.936635 4.718700 11.336194 20 6 0 0.109129 6.433435 8.698339 21 6 0 -0.140609 6.390734 10.075611 22 6 0 0.781072 5.827111 10.943560 23 6 0 1.976458 5.303322 10.438315 24 6 0 2.241965 5.350217 9.066007 25 6 0 1.311254 5.912891 8.205220 26 6 0 0.046132 9.669477 2.732558 27 6 0 1.161512 9.374758 1.949903 28 6 0 1.245198 9.874596 0.659133 29 6 0 0.256640 10.669359 0.100958 30 6 0 -0.860705 10.970364 0.873273 31 6 0 -0.943756 10.468658 2.161022 32 1 0 4.072716 11.744257 5.955826 33 1 0 0.845900 12.498897 3.437767 34 1 0 1.017190 8.018947 5.297469 35 1 0 -2.197839 8.911696 4.109467 36 1 0 -2.752765 7.038201 8.926561 37 1 0 -1.053528 6.817902 10.477053 38 1 0 0.588003 5.797012 12.009902 39 1 0 3.171677 4.944654 8.683178 40 1 0 1.506367 5.947827 7.139669 41 1 0 1.959982 8.766590 2.354912 42 1 0 0.366805 11.039886 -0.911001 43 1 0 -1.666939 11.587385 0.494309 44 1 0 -0.928740 11.038042 4.887282 45 1 0 -0.183393 10.043592 6.160900 46 1 0 -0.398667 6.477201 3.647648 47 1 0 -2.175087 6.444808 3.602904 48 1 0 -1.273747 7.373826 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810728 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225452 4.794528 0.000000 5 N 5.451607 3.867118 5.505348 2.815401 0.000000 6 N 5.960517 5.166403 6.111248 3.060953 1.347826 7 N 7.639472 5.310053 5.393159 4.404090 2.188708 8 N 2.556190 5.209863 7.475821 2.817029 4.361957 9 N 9.345987 12.642623 13.326363 9.087905 10.155194 10 C 7.238158 5.827332 6.001691 3.996200 2.079849 11 C 6.595553 4.004954 5.040199 3.731843 1.347073 12 C 4.076951 2.994266 5.793736 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402894 2.477227 14 C 2.840363 2.976446 5.885890 2.438193 3.838432 15 C 3.720599 3.835144 5.635433 2.917129 5.022882 16 C 1.736436 4.166702 7.190568 2.964317 4.260394 17 C 1.717912 6.238158 9.566615 5.032125 5.925694 18 C 2.540383 6.273260 8.849634 4.138598 5.333647 19 C 8.191569 11.527636 12.418412 8.057814 9.158782 20 C 3.985553 7.568804 9.580833 4.825054 6.040917 21 C 4.699343 8.633548 10.922369 6.141460 7.026906 22 C 6.073927 9.868248 11.742418 7.031889 7.936908 23 C 6.757824 10.155973 11.355242 6.836147 7.982950 24 C 6.292910 9.274063 10.072412 5.684896 7.129777 25 C 4.976891 7.950944 9.112615 4.546655 6.107129 26 C 5.236909 2.371300 3.619019 2.351409 2.971909 27 C 6.417846 3.623081 2.345834 2.644314 3.585694 28 C 7.574770 4.074994 1.341005 4.030285 4.588518 29 C 7.794423 3.615893 2.347044 4.940279 5.065952 30 C 6.857567 2.344731 3.605648 4.789937 4.649577 31 C 5.537860 1.354906 4.061305 3.675030 3.639859 32 H 8.034087 6.901152 6.642070 4.721646 3.120891 33 H 6.760401 3.395805 4.802929 4.210772 2.135760 34 H 4.205361 4.773924 5.746112 0.972757 3.140723 35 H 2.828368 2.243372 6.199589 3.356157 4.131414 36 H 2.455134 7.140601 10.644109 6.096373 6.852982 37 H 4.420622 8.617417 11.419630 6.632819 7.269953 38 H 6.775506 10.720857 12.782133 8.052002 8.784316 39 H 7.120267 9.737924 9.944880 5.875595 7.463004 40 H 4.914756 7.351042 8.118778 3.696934 5.610901 41 H 6.586723 4.512665 2.588674 2.254838 3.700619 42 H 8.827156 4.507285 2.583996 5.982533 6.027942 43 H 7.275879 2.555011 4.507107 5.755971 5.383192 44 H 4.111740 2.295068 6.112468 3.357627 2.080643 45 H 3.526780 3.830499 6.738972 2.718772 2.043214 46 H 4.207055 4.674917 5.559639 2.566788 5.119152 47 H 3.479378 4.404848 6.604572 3.910223 5.938443 48 H 4.615487 3.536416 4.889426 3.290641 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436825 6.405705 0.000000 9 N 9.177466 11.272471 7.630927 0.000000 10 C 1.319218 1.359549 5.720199 9.960093 0.000000 11 C 2.202877 1.318052 5.640468 11.335010 2.086254 12 C 2.428616 3.600623 3.343681 10.006089 3.468297 13 C 3.282241 4.354646 2.974712 10.029501 4.250829 14 C 4.603913 5.853076 2.480029 10.054715 5.700596 15 C 5.696969 6.841717 3.169459 10.357588 6.707054 16 C 4.717208 6.410197 1.300509 8.887025 5.976551 17 C 6.056522 8.053272 2.307886 7.753945 7.374202 18 C 5.254228 7.365545 1.381110 6.861773 6.557976 19 C 8.247707 10.398021 6.490366 1.157463 9.113829 20 C 5.635993 7.865973 2.466337 5.387514 6.860053 21 C 6.546166 8.797802 3.730683 4.830940 7.734427 22 C 7.268094 9.521966 4.876204 3.507834 8.350113 23 C 7.187027 9.399098 5.083942 2.596179 8.171463 24 C 6.365394 8.529390 4.251003 3.510837 7.343849 25 C 5.534603 7.720423 2.869712 4.834515 6.643791 26 C 3.992313 4.266893 4.441662 11.393034 4.587090 27 C 4.337156 4.297051 5.230356 11.618140 4.655449 28 C 5.409008 4.840125 6.579273 12.950010 5.483264 29 C 6.104362 5.325971 7.232530 14.005824 6.175503 30 C 5.864744 5.297521 6.688169 13.827664 6.123239 31 C 4.876346 4.788327 5.350249 12.582656 5.378706 32 H 2.098565 2.150842 6.344199 9.674620 1.080385 33 H 3.230979 2.148501 6.123958 12.272621 3.147721 34 H 3.130891 4.877384 2.023058 8.196998 4.237156 35 H 5.105589 6.117025 3.321581 10.946899 6.145492 36 H 6.932596 8.954721 3.349821 7.703172 8.239655 37 H 6.911665 9.119079 4.066201 5.637297 8.128158 38 H 8.099675 10.338035 5.836169 3.483491 9.153900 39 H 6.624477 8.674263 4.894678 3.489132 7.477879 40 H 5.119020 7.192638 2.519459 5.651796 6.197685 41 H 4.123085 4.345928 5.001585 10.847171 4.440237 42 H 7.042409 6.034600 8.308233 15.017957 6.986518 43 H 6.661948 5.989368 7.432220 14.714608 6.902753 44 H 3.259392 3.979994 4.039781 10.911141 4.128402 45 H 2.504561 4.191965 2.723094 9.139606 3.742409 46 H 5.560765 6.838817 2.974283 9.622579 6.552441 47 H 6.609014 7.846260 3.468892 10.533223 7.683287 48 H 6.028160 6.827840 4.174219 11.317465 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758565 2.549908 1.560319 0.000000 15 C 5.822707 3.914671 2.549686 1.534522 0.000000 16 C 5.430865 2.956592 2.519847 1.506411 2.483349 17 C 7.213123 4.763316 4.814473 3.913881 4.678576 18 C 6.663065 4.352667 4.273818 3.671171 4.347918 19 C 10.375042 8.932761 8.948896 8.928045 9.261657 20 C 7.379231 5.329551 5.293732 4.938769 5.480229 21 C 8.365609 6.359022 6.528083 6.144452 6.770240 22 C 9.247347 7.439747 7.599393 7.344419 7.884468 23 C 9.247092 7.634400 7.638522 7.541370 7.924486 24 C 8.364103 6.803418 6.618816 6.603728 6.863845 25 C 7.384405 5.606220 5.361140 5.240571 5.552989 26 C 3.205693 2.504699 1.524033 2.531524 3.010245 27 C 3.563760 3.561935 2.535709 3.626291 3.682866 28 C 4.199992 4.691983 3.806509 4.772757 4.695397 29 C 4.524828 5.047551 4.346576 5.123207 5.149162 30 C 4.242786 4.364587 3.842772 4.415541 4.690381 31 C 3.589834 3.090096 2.554055 3.111795 3.649895 32 H 3.129051 4.453272 5.177145 6.603830 7.549708 33 H 1.081621 2.862441 3.524226 4.819363 5.837313 34 H 4.268233 2.617542 1.931585 2.542246 3.114027 35 H 4.899233 2.769261 2.166085 1.093398 2.161027 36 H 8.139329 5.721712 5.872906 4.949941 5.678927 37 H 8.602096 6.501561 6.806654 6.302924 7.046979 38 H 10.085908 8.298513 8.558909 8.276393 8.866777 39 H 8.617492 7.270676 6.970683 7.085673 7.207274 40 H 6.831012 5.126536 4.649514 4.615092 4.773643 41 H 3.850608 3.808925 2.735909 3.877731 3.826521 42 H 5.347970 6.092030 5.429414 6.175791 6.119883 43 H 4.909745 5.041609 4.687472 5.084967 5.407193 44 H 2.750826 1.091679 2.187205 2.820509 4.242217 45 H 3.314891 1.091709 2.179466 2.760033 4.183188 46 H 5.977159 4.191801 2.764450 2.162653 1.091702 47 H 6.787794 4.714124 3.502572 2.171484 1.092275 48 H 5.787793 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338652 6.787229 27 C 4.890996 7.260243 6.598827 10.626965 7.436416 28 C 6.141499 8.544423 7.948744 11.976804 8.818224 29 C 6.575618 8.973487 8.566963 12.993199 9.585393 30 C 5.852705 8.172983 7.947437 12.766197 9.097030 31 C 4.503403 6.807088 6.584410 11.502314 7.754231 32 H 6.765167 7.987405 7.079934 8.921742 7.171906 33 H 5.695443 7.607662 7.195568 11.282188 8.062647 34 H 2.528595 4.285031 3.268251 7.144375 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738431 2.724066 4.589790 2.159493 38 H 6.862801 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672975 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930735 7.192729 6.354897 9.899631 7.007735 42 H 7.641418 10.040514 9.645605 14.019815 10.659513 43 H 6.483964 8.708277 8.626726 13.635182 9.850063 44 H 3.354167 5.081535 4.947947 9.821592 6.066608 45 H 2.562938 3.917217 3.497398 8.054360 4.422375 46 H 2.755918 4.794820 4.180328 8.563311 5.076343 47 H 2.696833 4.495063 4.398512 9.429365 5.584016 48 H 3.437352 5.711756 5.402549 10.237548 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426282 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043970 9.095299 9.064665 7.974350 6.757403 27 C 8.753688 9.675557 9.449544 8.246408 7.150940 28 C 10.135473 11.061961 10.819597 9.598910 8.523080 29 C 10.860853 11.886311 11.773405 10.611639 9.455964 30 C 10.304104 11.426248 11.474096 10.408338 9.168036 31 C 8.939532 10.082260 10.184396 9.166573 7.897620 32 H 7.961466 8.409817 8.122355 7.342249 6.833028 33 H 9.074350 10.042602 10.102580 9.204874 8.143748 34 H 5.179017 6.061208 5.892632 4.777454 3.602355 35 H 6.795757 8.068048 8.396394 7.547402 6.171041 36 H 2.926241 4.245354 5.259350 5.274094 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346638 9.153974 8.794084 7.535908 6.541449 42 H 11.940592 12.956669 12.818195 11.637407 10.501598 43 H 11.006190 12.180327 12.314506 11.298487 10.026349 44 H 7.009806 8.170420 8.493595 7.737342 6.503342 45 H 5.354453 6.448468 6.740282 6.029078 4.845194 46 H 6.433722 7.419214 7.289196 6.132018 4.900382 47 H 6.785128 7.937610 8.078438 7.110132 5.798174 48 H 7.830431 8.931639 8.923150 7.811614 6.529222 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489723 6.288517 7.070879 7.125300 33 H 3.023668 3.474708 3.842812 3.850809 3.438829 34 H 3.200932 3.614589 5.000958 5.882758 5.640112 35 H 2.739620 4.020371 4.968549 5.018166 4.061895 36 H 7.288560 8.333956 9.611410 10.006651 9.159543 37 H 8.325739 9.173669 10.536559 11.145116 10.464832 38 H 10.067706 10.692650 12.078847 12.871383 12.364741 39 H 8.216012 8.306839 9.612541 10.720269 10.656636 40 H 5.950259 6.228680 7.581891 8.567271 8.372372 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015155 45 H 3.456323 4.470862 5.686728 6.108036 5.410791 46 H 3.350502 3.703017 4.814125 5.530156 5.300863 47 H 4.011210 4.738134 5.668119 6.001978 5.446020 48 H 2.670072 3.182467 3.949127 4.294572 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992460 4.162024 0.000000 34 H 4.436631 4.862880 4.853636 0.000000 35 H 2.791647 7.124065 4.752214 3.541858 0.000000 36 H 7.798273 8.806782 8.537941 5.323977 5.198299 37 H 9.082755 8.425488 9.243001 5.706003 6.799968 38 H 11.007770 9.174136 10.884083 7.083640 8.937507 39 H 9.486302 7.381390 9.486314 5.055305 8.092462 40 H 7.157370 6.448739 7.553596 2.814699 5.629190 41 H 3.371398 5.128034 4.042755 3.179067 4.515196 42 H 3.388392 7.834746 4.611945 6.934997 6.025919 43 H 2.133654 7.924419 3.976074 6.558098 4.528856 44 H 2.785124 5.162857 2.717451 3.615222 2.595564 45 H 4.093636 4.587895 3.808335 2.507210 3.089912 46 H 4.294055 7.284424 6.152546 2.665248 3.062199 47 H 4.448209 8.523816 6.767985 3.942093 2.518464 48 H 3.120803 7.771670 5.644165 3.757213 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712566 2.467076 0.000000 39 H 6.288178 4.957762 4.297555 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879629 10.194094 7.491485 5.571812 42 H 11.069003 12.228257 13.945838 11.707580 9.593798 43 H 9.642456 11.080588 13.085185 11.601537 9.275521 44 H 5.970056 7.005048 8.972214 8.267504 6.075630 45 H 4.825238 5.458149 7.269066 6.604358 4.537463 46 H 5.807187 6.869185 8.447690 6.360237 4.012929 47 H 5.387685 6.975029 8.873101 7.526455 5.129210 48 H 6.709981 8.108907 9.924247 8.078610 5.685045 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941256 4.488310 0.000000 45 H 4.550861 7.162898 6.057595 1.779488 0.000000 46 H 3.532095 6.495023 6.137267 4.755937 4.368287 47 H 4.903769 6.924687 6.030562 4.929584 4.843700 48 H 3.521085 5.198989 4.637151 4.447561 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243039745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000023 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2412 2070. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2187 1141. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 -0.000004403 -0.000002158 2 9 -0.000001180 -0.000001881 -0.000000531 3 9 0.000001951 0.000004379 0.000001517 4 8 0.000000674 0.000001170 0.000000532 5 7 -0.000002959 0.000001240 0.000001286 6 7 -0.000002767 0.000001830 0.000001823 7 7 -0.000004076 0.000002729 0.000002553 8 7 0.000000749 -0.000001477 -0.000000962 9 7 0.000001198 0.000001616 0.000000266 10 6 -0.000003809 0.000003683 0.000003119 11 6 -0.000003858 0.000002091 0.000002280 12 6 -0.000001934 -0.000000575 0.000000266 13 6 -0.000000225 0.000000131 0.000000039 14 6 0.000001243 -0.000001533 -0.000000979 15 6 0.000002898 -0.000001181 -0.000001409 16 6 0.000000514 -0.000002255 -0.000001150 17 6 0.000000047 -0.000003777 -0.000001841 18 6 0.000000456 -0.000002304 -0.000001307 19 6 0.000000935 0.000001100 0.000000160 20 6 0.000000663 -0.000001416 -0.000000910 21 6 -0.000000076 -0.000002242 -0.000001078 22 6 0.000000321 -0.000001524 -0.000000870 23 6 0.000001009 0.000000118 -0.000000182 24 6 0.000001476 0.000001004 0.000000190 25 6 0.000001562 0.000000120 -0.000000319 26 6 0.000000201 0.000000573 0.000000100 27 6 0.000001098 0.000002191 0.000000762 28 6 0.000001062 0.000002810 0.000001095 29 6 0.000000716 0.000001857 0.000000608 30 6 -0.000000246 0.000000208 0.000000233 31 6 -0.000000479 -0.000000377 -0.000000024 32 1 -0.000004076 0.000004254 0.000003340 33 1 -0.000003492 0.000001388 0.000001736 34 1 0.000000692 0.000000874 0.000000147 35 1 0.000000307 -0.000002484 -0.000001384 36 1 -0.000000248 -0.000004892 -0.000002276 37 1 -0.000000922 -0.000003386 -0.000001418 38 1 -0.000000557 -0.000002028 -0.000000866 39 1 0.000002317 0.000002188 0.000000355 40 1 0.000002044 0.000000773 -0.000000265 41 1 0.000001474 0.000003115 0.000001010 42 1 0.000000689 0.000002318 0.000000943 43 1 -0.000000800 -0.000000601 -0.000000058 44 1 -0.000002682 -0.000001267 0.000000109 45 1 -0.000002179 -0.000000814 0.000000267 46 1 0.000003472 -0.000000178 -0.000001168 47 1 0.000003514 -0.000002347 -0.000002203 48 1 0.000003174 -0.000000821 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000775 RMS 0.000000109 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.32D-11 DEPred=-2.12D-11 R= 6.21D-01 Trust test= 6.21D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.06036842D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Quartic linear search produced a step of -0.30943. Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 -0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 0.00000 2.04397 R18 2.92968 0.00000 -0.00000 0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 -0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.387675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964119 7.929922 6.648878 2 9 0 -2.037571 10.789930 2.893217 3 9 0 2.327148 9.578276 -0.075637 4 8 0 1.106919 8.410598 4.411575 5 7 0 1.141257 11.148676 5.065993 6 7 0 2.166197 10.869325 5.895508 7 7 0 2.746621 12.497984 4.439403 8 7 0 -0.478319 7.356341 6.487917 9 7 0 3.707271 4.247030 12.059636 10 6 0 3.101862 11.703113 5.483606 11 6 0 1.508009 12.114914 4.202001 12 6 0 -0.087014 10.386187 5.128829 13 6 0 -0.047949 9.169277 4.169093 14 6 0 -1.327993 8.296896 4.356263 15 6 0 -1.292883 7.067523 3.438567 16 6 0 -1.457411 7.850999 5.789336 17 6 0 -2.195852 7.247650 8.025646 18 6 0 -0.874417 7.014068 7.765971 19 6 0 2.936632 4.718688 11.336189 20 6 0 0.109130 6.433436 8.698339 21 6 0 -0.140603 6.390743 10.075612 22 6 0 0.781078 5.827116 10.943559 23 6 0 1.976457 5.303315 10.438312 24 6 0 2.241959 5.350202 9.066003 25 6 0 1.311249 5.912881 8.205217 26 6 0 0.046135 9.669474 2.732559 27 6 0 1.161517 9.374756 1.949906 28 6 0 1.245204 9.874592 0.659135 29 6 0 0.256645 10.669352 0.100957 30 6 0 -0.860701 10.970356 0.873270 31 6 0 -0.943753 10.468652 2.161019 32 1 0 4.072711 11.744276 5.955823 33 1 0 0.845886 12.498909 3.437774 34 1 0 1.017190 8.018948 5.297473 35 1 0 -2.197837 8.911698 4.109469 36 1 0 -2.752761 7.038209 8.926565 37 1 0 -1.053516 6.817920 10.477056 38 1 0 0.588013 5.797023 12.009903 39 1 0 3.171666 4.944630 8.683172 40 1 0 1.506358 5.947810 7.139665 41 1 0 1.959988 8.766591 2.354918 42 1 0 0.366812 11.039877 -0.911003 43 1 0 -1.666936 11.587375 0.494303 44 1 0 -0.928743 11.038039 4.887281 45 1 0 -0.183392 10.043594 6.160900 46 1 0 -0.398666 6.477204 3.647645 47 1 0 -2.175086 6.444807 3.602909 48 1 0 -1.273753 7.373827 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670110 4.225452 4.794528 0.000000 5 N 5.451606 3.867118 5.505348 2.815406 0.000000 6 N 5.960520 5.166403 6.111242 3.060958 1.347826 7 N 7.639471 5.310050 5.393166 4.404102 2.188708 8 N 2.556190 5.209862 7.475820 2.817026 4.361961 9 N 9.345986 12.642625 13.326356 9.087902 10.155205 10 C 7.238160 5.827331 6.001690 3.996211 2.079849 11 C 6.595551 4.004952 5.040209 3.731856 1.347073 12 C 4.076950 2.994268 5.793735 2.417205 1.447061 13 C 4.023603 2.865827 4.881198 1.402894 2.477229 14 C 2.840363 2.976444 5.885892 2.438193 3.838432 15 C 3.720600 3.835138 5.635435 2.917130 5.022884 16 C 1.736436 4.166702 7.190569 2.964315 4.260396 17 C 1.717912 6.238158 9.566615 5.032122 5.925693 18 C 2.540383 6.273260 8.849632 4.138594 5.333648 19 C 8.191568 11.527638 12.418407 8.057812 9.158792 20 C 3.985552 7.568805 9.580829 4.825049 6.040920 21 C 4.699344 8.633547 10.922363 6.141453 7.026904 22 C 6.073927 9.868248 11.742411 7.031883 7.936908 23 C 6.757824 10.155975 11.355236 6.836144 7.982958 24 C 6.292909 9.274066 10.072409 5.684895 7.129791 25 C 4.976889 7.950946 9.112613 4.546654 6.107142 26 C 5.236910 2.371300 3.619019 2.351409 2.971910 27 C 6.417847 3.623081 2.345834 2.644314 3.585695 28 C 7.574771 4.074994 1.341005 4.030286 4.588518 29 C 7.794425 3.615893 2.347043 4.940279 5.065952 30 C 6.857569 2.344731 3.605647 4.789937 4.649577 31 C 5.537861 1.354906 4.061304 3.675030 3.639859 32 H 8.034090 6.901151 6.642067 4.721656 3.120891 33 H 6.760397 3.395803 4.802946 4.210786 2.135760 34 H 4.205359 4.773924 5.746112 0.972757 3.140729 35 H 2.828369 2.243369 6.199591 3.356156 4.131411 36 H 2.455135 7.140602 10.644109 6.096370 6.852980 37 H 4.420623 8.617415 11.419623 6.632810 7.269944 38 H 6.775507 10.720856 12.782125 8.051995 8.784313 39 H 7.120266 9.737928 9.944878 5.875598 7.463024 40 H 4.914754 7.351046 8.118778 3.696938 5.610920 41 H 6.586725 4.512665 2.588674 2.254839 3.700619 42 H 8.827158 4.507285 2.583996 5.982533 6.027942 43 H 7.275880 2.555011 4.507107 5.755971 5.383192 44 H 4.111736 2.295070 6.112469 3.357627 2.080643 45 H 3.526779 3.830502 6.738971 2.718771 2.043214 46 H 4.207059 4.674909 5.559634 2.566786 5.119153 47 H 3.479377 4.404845 6.604577 3.910222 5.938445 48 H 4.615486 3.536407 4.889433 3.290647 5.219339 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436831 6.405712 0.000000 9 N 9.177481 11.272490 7.630926 0.000000 10 C 1.319218 1.359549 5.720207 9.960114 0.000000 11 C 2.202878 1.318052 5.640473 11.335024 2.086254 12 C 2.428617 3.600622 3.343682 10.006094 3.468298 13 C 3.282242 4.354650 2.974711 10.029500 4.250833 14 C 4.603914 5.853079 2.480028 10.054713 5.700599 15 C 5.696972 6.841723 3.169459 10.357584 6.707060 16 C 4.717213 6.410200 1.300509 8.887024 5.976556 17 C 6.056524 8.053271 2.307887 7.753944 7.374204 18 C 5.254233 7.365548 1.381110 6.861772 6.557982 19 C 8.247722 10.398039 6.490365 1.157463 9.113848 20 C 5.636000 7.865980 2.466337 5.387514 6.860062 21 C 6.546166 8.797801 3.730682 4.830941 7.734428 22 C 7.268098 9.521969 4.876203 3.507835 8.350118 23 C 7.187039 9.399113 5.083942 2.596179 8.171479 24 C 6.365413 8.529413 4.251003 3.510836 7.343874 25 C 5.534621 7.720443 2.869713 4.834514 6.643813 26 C 3.992312 4.266897 4.441661 11.393032 4.587092 27 C 4.337153 4.297057 5.230355 11.618136 4.655450 28 C 5.409004 4.840131 6.579272 12.950005 5.483264 29 C 6.104359 5.325973 7.232529 14.005821 6.175502 30 C 5.864742 5.297521 6.688168 13.827663 6.123237 31 C 4.876345 4.788328 5.350248 12.582656 5.378706 32 H 2.098565 2.150842 6.344208 9.674646 1.080385 33 H 3.230979 2.148501 6.123962 12.272634 3.147721 34 H 3.130896 4.877395 2.023056 8.196996 4.237166 35 H 5.105588 6.117023 3.321580 10.946899 6.145491 36 H 6.932598 8.954718 3.349821 7.703170 8.239655 37 H 6.911658 9.119069 4.066199 5.637298 8.128150 38 H 8.099675 10.338033 5.836168 3.483493 9.153900 39 H 6.624503 8.674295 4.894679 3.489130 7.477913 40 H 5.119045 7.192666 2.519460 5.651795 6.197716 41 H 4.123080 4.345937 5.001583 10.847165 4.440240 42 H 7.042405 6.034601 8.308231 15.017953 6.986515 43 H 6.661946 5.989366 7.432218 14.714608 6.902751 44 H 3.259393 3.979992 4.039780 10.911146 4.128402 45 H 2.504563 4.191964 2.723096 9.139611 3.742409 46 H 5.560767 6.838823 2.974286 9.622577 6.552448 47 H 6.609017 7.846265 3.468888 10.533213 7.683292 48 H 6.028165 6.827849 4.174220 11.317464 6.888957 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331496 1.550319 0.000000 14 C 4.758568 2.549907 1.560318 0.000000 15 C 5.822713 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956592 2.519847 1.506411 2.483349 17 C 7.213120 4.763314 4.814472 3.913882 4.678578 18 C 6.663067 4.352666 4.273817 3.671170 4.347919 19 C 10.375055 8.932765 8.948896 8.928044 9.261655 20 C 7.379235 5.329551 5.293730 4.938769 5.480229 21 C 8.365606 6.359018 6.528079 6.144451 6.770240 22 C 9.247348 7.439745 7.599390 7.344418 7.884468 23 C 9.247102 7.634403 7.638521 7.541369 7.924484 24 C 8.364121 6.803425 6.618817 6.603727 6.863842 25 C 7.384421 5.606226 5.361142 5.240571 5.552986 26 C 3.205700 2.504700 1.524033 2.531524 3.010244 27 C 3.563770 3.561935 2.535709 3.626292 3.682868 28 C 4.200001 4.691982 3.806509 4.772758 4.695398 29 C 4.524834 5.047552 4.346576 5.123207 5.149160 30 C 4.242789 4.364589 3.842772 4.415539 4.690377 31 C 3.589837 3.090097 2.554055 3.111793 3.649890 32 H 3.129051 4.453273 5.177149 6.603834 7.549715 33 H 1.081621 2.862441 3.524233 4.819366 5.837319 34 H 4.268243 2.617543 1.931586 2.542246 3.114029 35 H 4.899230 2.769257 2.166084 1.093398 2.161027 36 H 8.139325 5.721710 5.872905 4.949942 5.678929 37 H 8.602085 6.501553 6.806648 6.302922 7.046980 38 H 10.085904 8.298510 8.558905 8.276391 8.866777 39 H 8.617518 7.270687 6.970687 7.085673 7.207270 40 H 6.831035 5.126547 4.649519 4.615092 4.773639 41 H 3.850619 3.808923 2.735909 3.877733 3.826525 42 H 5.347976 6.092031 5.429414 6.175791 6.119881 43 H 4.909745 5.041611 4.687472 5.084965 5.407187 44 H 2.750823 1.091679 2.187204 2.820505 4.242213 45 H 3.314889 1.091709 2.179466 2.760033 4.183189 46 H 5.977164 4.191800 2.764447 2.162653 1.091702 47 H 6.787799 4.714123 3.502572 2.171484 1.092275 48 H 5.787801 4.240592 2.809023 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722122 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937288 3.764350 2.456649 2.420234 25 C 4.154307 3.756809 2.486501 3.724372 1.399728 26 C 3.861527 6.237669 5.764880 10.338651 6.787227 27 C 4.890996 7.260243 6.598825 10.626962 7.436413 28 C 6.141499 8.544423 7.948742 11.976800 8.818221 29 C 6.575618 8.973487 8.566962 12.993197 9.585391 30 C 5.852705 8.172983 7.947436 12.766196 9.097029 31 C 4.503403 6.807088 6.584409 11.502314 7.754230 32 H 6.765174 7.987408 7.079942 8.921766 7.171917 33 H 5.695445 7.607658 7.195569 11.282200 8.062650 34 H 2.528594 4.285028 3.268247 7.144373 3.860610 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599671 2.933984 37 H 4.817167 2.738432 2.724065 4.589790 2.159493 38 H 6.862800 5.072329 4.650898 2.670713 3.405995 39 H 6.184628 5.877626 4.636228 2.672974 3.405275 40 H 3.772193 4.022549 2.682770 4.600787 2.148847 41 H 4.930736 7.192728 6.354895 9.899626 7.007731 42 H 7.641419 10.040514 9.645603 14.019812 10.659510 43 H 6.483963 8.708277 8.626725 13.635182 9.850062 44 H 3.354164 5.081530 4.947944 9.821596 6.066607 45 H 2.562938 3.917215 3.497398 8.054365 4.422376 46 H 2.755921 4.794826 4.180332 8.563312 5.076346 47 H 2.696831 4.495063 4.398509 9.429356 5.584011 48 H 3.437352 5.711757 5.402551 10.237548 6.526026 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043966 9.095295 9.064663 7.974350 6.757403 27 C 8.753683 9.675551 9.449540 8.246407 7.150939 28 C 10.135467 11.061955 10.819593 9.598908 8.523079 29 C 10.860849 11.886307 11.773403 10.611638 9.455963 30 C 10.304101 11.426246 11.474095 10.408338 9.168036 31 C 8.939529 10.082257 10.184396 9.166575 7.897621 32 H 7.961469 8.409825 8.122374 7.342278 6.833054 33 H 9.074346 10.042602 10.102589 9.204890 8.143762 34 H 5.179010 6.061202 5.892629 4.777455 3.602356 35 H 6.795756 8.068047 8.396393 7.547402 6.171041 36 H 2.926242 4.245354 5.259348 5.274092 4.278187 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346632 9.153967 8.794079 7.535906 6.541447 42 H 11.940588 12.956664 12.818193 11.637406 10.501597 43 H 11.006188 12.180325 12.314505 11.298487 10.026349 44 H 7.009801 8.170418 8.493598 7.737348 6.503347 45 H 5.354449 6.448466 6.740285 6.029086 4.845201 46 H 6.433727 7.419217 7.289197 6.132018 4.900382 47 H 6.785126 7.937606 8.078431 7.110122 5.798165 48 H 7.830433 8.931640 8.923150 7.811614 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489722 6.288515 7.070875 7.125297 33 H 3.023679 3.474724 3.842828 3.850822 3.438837 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739620 4.020373 4.968551 5.018167 4.061895 36 H 7.288559 8.333955 9.611410 10.006652 9.159544 37 H 8.325733 9.173662 10.536552 11.145110 10.464828 38 H 10.067702 10.692643 12.078840 12.871378 12.364738 39 H 8.216014 8.306840 9.612540 10.720270 10.656637 40 H 5.950262 6.228682 7.581891 8.567272 8.372374 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732432 3.970374 4.894575 4.944691 4.015158 45 H 3.456324 4.470861 5.686727 6.108037 5.410792 46 H 3.350495 3.703012 4.814118 5.530147 5.300853 47 H 4.011210 4.738137 5.668122 6.001980 5.446019 48 H 2.670074 3.182474 3.949131 4.294572 3.925147 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992467 4.162024 0.000000 34 H 4.436631 4.862891 4.853646 0.000000 35 H 2.791646 7.124065 4.752211 3.541858 0.000000 36 H 7.798273 8.806785 8.537936 5.323973 5.198300 37 H 9.082751 8.425482 9.242990 5.705995 6.799967 38 H 11.007767 9.174139 10.884079 7.083633 8.937506 39 H 9.486304 7.381429 9.486337 5.055309 8.092462 40 H 7.157372 6.448773 7.553617 2.814705 5.629190 41 H 3.371398 5.128034 4.042772 3.179068 4.515198 42 H 3.388392 7.834741 4.611957 6.934997 6.025920 43 H 2.133653 7.924416 3.976077 6.558098 4.528855 44 H 2.785126 5.162857 2.717447 3.615221 2.595557 45 H 4.093638 4.587896 3.808334 2.507209 3.089910 46 H 4.294046 7.284432 6.152551 2.665250 3.062199 47 H 4.448208 8.523822 6.767990 3.942092 2.518467 48 H 3.120797 7.771680 5.644174 3.757220 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310840 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288175 4.957762 4.297554 0.000000 40 H 4.745743 4.295140 4.958357 2.482344 0.000000 41 H 8.269454 8.879621 10.194086 7.491485 5.571814 42 H 11.069003 12.228252 13.945833 11.707580 9.593798 43 H 9.642457 11.080584 13.085183 11.601538 9.275523 44 H 5.970051 7.005039 8.972210 8.267513 6.075638 45 H 4.825236 5.458140 7.269062 6.604370 4.537475 46 H 5.807193 6.869191 8.447694 6.360235 4.012927 47 H 5.387685 6.975029 8.873099 7.526443 5.129198 48 H 6.709982 8.108908 9.924248 8.078610 5.685044 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941259 4.488313 0.000000 45 H 4.550859 7.162899 6.057597 1.779488 0.000000 46 H 3.532093 6.495014 6.137256 4.755933 4.368287 47 H 4.903774 6.924689 6.030560 4.929580 4.843700 48 H 3.521096 5.198988 4.637143 4.447558 4.747056 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239739718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000005 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1479. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000004226 -0.000002048 2 9 -0.000001178 -0.000001889 -0.000000539 3 9 0.000002024 0.000004328 0.000001509 4 8 0.000000888 0.000001413 0.000000317 5 7 -0.000002965 0.000001141 0.000001443 6 7 -0.000002995 0.000001983 0.000001916 7 7 -0.000004006 0.000003245 0.000002862 8 7 0.000000900 -0.000001376 -0.000000775 9 7 0.000001290 0.000001650 0.000000491 10 6 -0.000003849 0.000003278 0.000002683 11 6 -0.000003547 0.000001765 0.000001920 12 6 -0.000002024 -0.000000437 0.000000441 13 6 -0.000000048 0.000000011 -0.000000006 14 6 0.000000905 -0.000001506 -0.000001032 15 6 0.000002946 -0.000001195 -0.000001476 16 6 0.000000567 -0.000002290 -0.000001332 17 6 0.000000050 -0.000004039 -0.000002009 18 6 0.000000384 -0.000002251 -0.000001164 19 6 0.000001209 0.000000869 0.000000145 20 6 0.000000586 -0.000001422 -0.000000860 21 6 -0.000000209 -0.000002197 -0.000001091 22 6 -0.000000055 -0.000001430 -0.000000647 23 6 0.000000890 0.000000204 -0.000000194 24 6 0.000001788 0.000000954 -0.000000127 25 6 0.000001433 0.000000205 -0.000000411 26 6 0.000000127 0.000000685 0.000000266 27 6 0.000001025 0.000002236 0.000000775 28 6 0.000001092 0.000002853 0.000000984 29 6 0.000000528 0.000001828 0.000000788 30 6 -0.000000243 0.000000220 0.000000190 31 6 -0.000000376 -0.000000266 -0.000000091 32 1 -0.000004116 0.000004241 0.000003331 33 1 -0.000003590 0.000001360 0.000001717 34 1 0.000000608 0.000000801 0.000000279 35 1 0.000000291 -0.000002568 -0.000001364 36 1 -0.000000237 -0.000004911 -0.000002356 37 1 -0.000000860 -0.000003481 -0.000001443 38 1 -0.000000560 -0.000002066 -0.000000825 39 1 0.000002399 0.000002226 0.000000359 40 1 0.000002098 0.000000800 -0.000000249 41 1 0.000001530 0.000003018 0.000001024 42 1 0.000000703 0.000002335 0.000000921 43 1 -0.000000732 -0.000000600 -0.000000053 44 1 -0.000002632 -0.000001265 0.000000134 45 1 -0.000002249 -0.000000887 0.000000252 46 1 0.000003497 -0.000000250 -0.000001124 47 1 0.000003528 -0.000002309 -0.000002216 48 1 0.000003146 -0.000000786 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000055 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 7.28D-12 DEPred=-1.39D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.40073506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 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2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 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-0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.593495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929915 6.648874 2 9 0 -2.037571 10.789937 2.893224 3 9 0 2.327137 9.578276 -0.075645 4 8 0 1.106920 8.410599 4.411571 5 7 0 1.141261 11.148671 5.065995 6 7 0 2.166198 10.869315 5.895512 7 7 0 2.746635 12.497967 4.439403 8 7 0 -0.478318 7.356342 6.487917 9 7 0 3.707273 4.247050 12.059647 10 6 0 3.101869 11.703097 5.483608 11 6 0 1.508021 12.114903 4.202000 12 6 0 -0.087013 10.386186 5.128829 13 6 0 -0.047950 9.169278 4.169091 14 6 0 -1.327993 8.296896 4.356262 15 6 0 -1.292882 7.067523 3.438565 16 6 0 -1.457410 7.850998 5.789335 17 6 0 -2.195854 7.247640 8.025641 18 6 0 -0.874417 7.014065 7.765970 19 6 0 2.936634 4.718701 11.336196 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140610 6.390735 10.075611 22 6 0 0.781072 5.827112 10.943560 23 6 0 1.976458 5.303323 10.438317 24 6 0 2.241966 5.350218 9.066008 25 6 0 1.311255 5.912892 8.205221 26 6 0 0.046133 9.669477 2.732557 27 6 0 1.161511 9.374757 1.949901 28 6 0 1.245196 9.874594 0.659131 29 6 0 0.256638 10.669358 0.100957 30 6 0 -0.860706 10.970364 0.873273 31 6 0 -0.943755 10.468659 2.161022 32 1 0 4.072717 11.744255 5.955828 33 1 0 0.845901 12.498900 3.437771 34 1 0 1.017191 8.018947 5.297469 35 1 0 -2.197837 8.911698 4.109468 36 1 0 -2.752765 7.038195 8.926558 37 1 0 -1.053529 6.817902 10.477052 38 1 0 0.588002 5.797013 12.009902 39 1 0 3.171678 4.944656 8.683180 40 1 0 1.506369 5.947827 7.139670 41 1 0 1.959981 8.766588 2.354909 42 1 0 0.366802 11.039885 -0.911003 43 1 0 -1.666939 11.587386 0.494309 44 1 0 -0.928739 11.038042 4.887281 45 1 0 -0.183393 10.043592 6.160899 46 1 0 -0.398667 6.477203 3.647645 47 1 0 -2.175087 6.444809 3.602905 48 1 0 -1.273750 7.373828 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810730 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225452 4.794529 0.000000 5 N 5.451610 3.867117 5.505352 2.815401 0.000000 6 N 5.960520 5.166402 6.111252 3.060953 1.347826 7 N 7.639475 5.310053 5.393165 4.404091 2.188708 8 N 2.556190 5.209863 7.475822 2.817029 4.361956 9 N 9.345986 12.642623 13.326367 9.087907 10.155194 10 C 7.238161 5.827332 6.001697 3.996201 2.079849 11 C 6.595556 4.004954 5.040205 3.731845 1.347073 12 C 4.076954 2.994265 5.793737 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402894 2.477227 14 C 2.840363 2.976447 5.885890 2.438193 3.838431 15 C 3.720596 3.835143 5.635432 2.917129 5.022882 16 C 1.736436 4.166702 7.190568 2.964317 4.260394 17 C 1.717912 6.238159 9.566616 5.032126 5.925696 18 C 2.540383 6.273260 8.849635 4.138598 5.333647 19 C 8.191568 11.527636 12.418416 8.057816 9.158782 20 C 3.985553 7.568804 9.580834 4.825054 6.040916 21 C 4.699343 8.633547 10.922371 6.141460 7.026906 22 C 6.073927 9.868247 11.742420 7.031889 7.936908 23 C 6.757824 10.155973 11.355245 6.836148 7.982949 24 C 6.292910 9.274063 10.072416 5.684897 7.129776 25 C 4.976890 7.950945 9.112618 4.546655 6.107128 26 C 5.236910 2.371300 3.619019 2.351410 2.971910 27 C 6.417846 3.623081 2.345834 2.644315 3.585697 28 C 7.574770 4.074994 1.341005 4.030287 4.588521 29 C 7.794424 3.615893 2.347044 4.940280 5.065955 30 C 6.857568 2.344731 3.605648 4.789937 4.649579 31 C 5.537861 1.354906 4.061305 3.675030 3.639860 32 H 8.034089 6.901151 6.642077 4.721647 3.120891 33 H 6.760404 3.395806 4.802935 4.210774 2.135760 34 H 4.205361 4.773923 5.746113 0.972757 3.140723 35 H 2.828368 2.243372 6.199588 3.356156 4.131412 36 H 2.455134 7.140602 10.644110 6.096374 6.852985 37 H 4.420621 8.617416 11.419631 6.632819 7.269952 38 H 6.775506 10.720856 12.782136 8.052003 8.784315 39 H 7.120267 9.737925 9.944883 5.875597 7.463004 40 H 4.914756 7.351043 8.118780 3.696935 5.610900 41 H 6.586724 4.512665 2.588674 2.254840 3.700622 42 H 8.827156 4.507285 2.583996 5.982534 6.027945 43 H 7.275880 2.555011 4.507107 5.755971 5.383193 44 H 4.111744 2.295066 6.112468 3.357627 2.080643 45 H 3.526782 3.830498 6.738973 2.718772 2.043214 46 H 4.207054 4.674915 5.559635 2.566787 5.119151 47 H 3.479373 4.404850 6.604572 3.910222 5.938443 48 H 4.615484 3.536415 4.889426 3.290643 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436822 6.405704 0.000000 9 N 9.177465 11.272470 7.630927 0.000000 10 C 1.319218 1.359549 5.720197 9.960092 0.000000 11 C 2.202878 1.318052 5.640467 11.335009 2.086254 12 C 2.428616 3.600623 3.343680 10.006090 3.468297 13 C 3.282241 4.354646 2.974712 10.029502 4.250829 14 C 4.603912 5.853076 2.480029 10.054715 5.700595 15 C 5.696968 6.841717 3.169460 10.357590 6.707055 16 C 4.717208 6.410197 1.300509 8.887025 5.976550 17 C 6.056524 8.053274 2.307886 7.753945 7.374204 18 C 5.254228 7.365544 1.381110 6.861773 6.557976 19 C 8.247706 10.398020 6.490366 1.157463 9.113828 20 C 5.635992 7.865972 2.466337 5.387514 6.860052 21 C 6.546165 8.797801 3.730682 4.830940 7.734426 22 C 7.268093 9.521964 4.876204 3.507834 8.350112 23 C 7.187026 9.399097 5.083942 2.596179 8.171461 24 C 6.365392 8.529389 4.251004 3.510837 7.343847 25 C 5.534602 7.720422 2.869713 4.834515 6.643790 26 C 3.992314 4.266895 4.441663 11.393036 4.587092 27 C 4.337159 4.297055 5.230357 11.618143 4.655453 28 C 5.409011 4.840131 6.579274 12.950013 5.483269 29 C 6.104365 5.325975 7.232531 14.005827 6.175508 30 C 5.864746 5.297524 6.688169 13.827666 6.123242 31 C 4.876347 4.788329 5.350250 12.582657 5.378707 32 H 2.098565 2.150842 6.344196 9.674619 1.080385 33 H 3.230979 2.148501 6.123957 12.272621 3.147721 34 H 3.130890 4.877384 2.023057 8.197000 4.237156 35 H 5.105588 6.117024 3.321581 10.946900 6.145490 36 H 6.932599 8.954723 3.349821 7.703170 8.239657 37 H 6.911664 9.119078 4.066200 5.637297 8.128157 38 H 8.099674 10.338034 5.836169 3.483492 9.153899 39 H 6.624475 8.674262 4.894679 3.489132 7.477878 40 H 5.119018 7.192637 2.519459 5.651796 6.197684 41 H 4.123088 4.345932 5.001585 10.847175 4.440242 42 H 7.042412 6.034605 8.308233 15.017960 6.986522 43 H 6.661949 5.989371 7.432220 14.714609 6.902755 44 H 3.259392 3.979993 4.039781 10.911142 4.128402 45 H 2.504562 4.191965 2.723092 9.139606 3.742409 46 H 5.560764 6.838816 2.974286 9.622583 6.552441 47 H 6.609013 7.846260 3.468892 10.533222 7.683287 48 H 6.028161 6.827843 4.174221 11.317469 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550319 0.000000 14 C 4.758566 2.549907 1.560318 0.000000 15 C 5.822709 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956592 2.519848 1.506411 2.483349 17 C 7.213125 4.763318 4.814475 3.913881 4.678575 18 C 6.663066 4.352668 4.273819 3.671171 4.347919 19 C 10.375041 8.932761 8.948898 8.928046 9.261660 20 C 7.379230 5.329551 5.293732 4.938770 5.480231 21 C 8.365608 6.359022 6.528083 6.144452 6.770240 22 C 9.247346 7.439747 7.599394 7.344419 7.884469 23 C 9.247091 7.634400 7.638523 7.541370 7.924488 24 C 8.364103 6.803418 6.618817 6.603729 6.863848 25 C 7.384405 5.606220 5.361141 5.240572 5.552991 26 C 3.205696 2.504699 1.524033 2.531524 3.010244 27 C 3.563765 3.561936 2.535709 3.626291 3.682865 28 C 4.199998 4.691984 3.806509 4.772757 4.695396 29 C 4.524833 5.047552 4.346576 5.123207 5.149161 30 C 4.242789 4.364587 3.842772 4.415540 4.690380 31 C 3.589836 3.090095 2.554055 3.111795 3.649894 32 H 3.129051 4.453272 5.177146 6.603830 7.549708 33 H 1.081621 2.862441 3.524228 4.819365 5.837315 34 H 4.268234 2.617542 1.931585 2.542245 3.114027 35 H 4.899232 2.769259 2.166084 1.093398 2.161027 36 H 8.139331 5.721715 5.872907 4.949941 5.678925 37 H 8.602095 6.501561 6.806654 6.302923 7.046978 38 H 10.085907 8.298514 8.558910 8.276392 8.866777 39 H 8.617492 7.270676 6.970684 7.085674 7.207277 40 H 6.831012 5.126536 4.649515 4.615094 4.773646 41 H 3.850613 3.808926 2.735909 3.877731 3.826520 42 H 5.347976 6.092031 5.429414 6.175791 6.119882 43 H 4.909747 5.041609 4.687472 5.084966 5.407192 44 H 2.750825 1.091679 2.187205 2.820508 4.242216 45 H 3.314891 1.091709 2.179466 2.760031 4.183187 46 H 5.977159 4.191800 2.764449 2.162653 1.091702 47 H 6.787795 4.714123 3.502572 2.171484 1.092275 48 H 5.787796 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538581 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237670 5.764882 10.338654 6.787230 27 C 4.890996 7.260244 6.598828 10.626968 7.436418 28 C 6.141499 8.544424 7.948745 11.976807 8.818225 29 C 6.575618 8.973488 8.566964 12.993202 9.585394 30 C 5.852706 8.172983 7.947437 12.766199 9.097031 31 C 4.503403 6.807089 6.584411 11.502315 7.754232 32 H 6.765167 7.987406 7.079933 8.921741 7.171904 33 H 5.695444 7.607664 7.195569 11.282189 8.062647 34 H 2.528594 4.285031 3.268251 7.144376 3.860615 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672975 3.405275 40 H 3.772194 4.022550 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354898 9.899634 7.007736 42 H 7.641418 10.040514 9.645605 14.019817 10.659514 43 H 6.483964 8.708278 8.626726 13.635183 9.850063 44 H 3.354168 5.081538 4.947948 9.821592 6.066609 45 H 2.562937 3.917219 3.497399 8.054360 4.422375 46 H 2.755919 4.794821 4.180330 8.563316 5.076346 47 H 2.696832 4.495060 4.398511 9.429364 5.584015 48 H 3.437351 5.711754 5.402550 10.237552 6.526027 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043970 9.095300 9.064666 7.974351 6.757404 27 C 8.753689 9.675559 9.449546 8.246411 7.150942 28 C 10.135474 11.061963 10.819600 9.598912 8.523082 29 C 10.860854 11.886313 11.773407 10.611641 9.455966 30 C 10.304104 11.426249 11.474097 10.408339 9.168037 31 C 8.939532 10.082260 10.184397 9.166575 7.897621 32 H 7.961465 8.409815 8.122353 7.342247 6.833026 33 H 9.074349 10.042601 10.102580 9.204874 8.143749 34 H 5.179018 6.061208 5.892633 4.777456 3.602356 35 H 6.795756 8.068047 8.396394 7.547402 6.171042 36 H 2.926241 4.245353 5.259349 5.274093 4.278188 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406324 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346640 9.153976 8.794087 7.535911 6.541451 42 H 11.940593 12.956670 12.818198 11.637410 10.501599 43 H 11.006190 12.180327 12.314507 11.298488 10.026349 44 H 7.009806 8.170420 8.493595 7.737343 6.503342 45 H 5.354453 6.448468 6.740282 6.029078 4.845194 46 H 6.433726 7.419218 7.289200 6.132023 4.900386 47 H 6.785126 7.937609 8.078438 7.110132 5.798174 48 H 7.830432 8.931641 8.923153 7.811618 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559457 5.489727 6.288522 7.070883 7.125303 33 H 3.023672 3.474714 3.842819 3.850815 3.438834 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968549 5.018165 4.061894 36 H 7.288561 8.333957 9.611410 10.006652 9.159544 37 H 8.325739 9.173670 10.536559 11.145116 10.464831 38 H 10.067707 10.692652 12.078849 12.871384 12.364741 39 H 8.216014 8.306842 9.612544 10.720272 10.656638 40 H 5.950261 6.228682 7.581893 8.567273 8.372374 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015155 45 H 3.456324 4.470863 5.686729 6.108037 5.410790 46 H 3.350499 3.703014 4.814122 5.530152 5.300860 47 H 4.011210 4.738133 5.668119 6.001978 5.446021 48 H 2.670072 3.182467 3.949127 4.294571 3.925151 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992463 4.162024 0.000000 34 H 4.436631 4.862880 4.853637 0.000000 35 H 2.791647 7.124064 4.752214 3.541857 0.000000 36 H 7.798274 8.806785 8.537944 5.323977 5.198299 37 H 9.082755 8.425486 9.243000 5.706003 6.799967 38 H 11.007770 9.174135 10.884082 7.083641 8.937507 39 H 9.486303 7.381387 9.486315 5.055307 8.092463 40 H 7.157371 6.448737 7.553597 2.814700 5.629191 41 H 3.371398 5.128038 4.042761 3.179069 4.515195 42 H 3.388391 7.834751 4.611951 6.934997 6.025918 43 H 2.133653 7.924421 3.976077 6.558098 4.528855 44 H 2.785123 5.162857 2.717450 3.615221 2.595562 45 H 4.093636 4.587896 3.808335 2.507209 3.089909 46 H 4.294053 7.284424 6.152547 2.665248 3.062199 47 H 4.448210 8.523816 6.767988 3.942092 2.518465 48 H 3.120802 7.771672 5.644169 3.757215 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310837 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288177 4.957762 4.297555 0.000000 40 H 4.745745 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879630 10.194097 7.491488 5.571814 42 H 11.069003 12.228257 13.945839 11.707583 9.593800 43 H 9.642457 11.080587 13.085185 11.601538 9.275523 44 H 5.970059 7.005048 8.972214 8.267504 6.075631 45 H 4.825241 5.458148 7.269066 6.604358 4.537463 46 H 5.807187 6.869187 8.447694 6.360242 4.012934 47 H 5.387681 6.975026 8.873100 7.526456 5.129211 48 H 6.709979 8.108906 9.924248 8.078615 5.685049 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532092 6.495019 6.137264 4.755936 4.368286 47 H 4.903768 6.924687 6.030562 4.929583 4.843699 48 H 3.521086 5.198988 4.637149 4.447560 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723252 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241001803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000003 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000004385 -0.000002185 2 9 -0.000001225 -0.000001867 -0.000000548 3 9 0.000001911 0.000004380 0.000001544 4 8 0.000000670 0.000001188 0.000000487 5 7 -0.000002913 0.000001248 0.000001336 6 7 -0.000002925 0.000001880 0.000001850 7 7 -0.000004207 0.000003007 0.000002709 8 7 0.000000655 -0.000001358 -0.000000991 9 7 0.000001204 0.000001639 0.000000285 10 6 -0.000003760 0.000003482 0.000002882 11 6 -0.000003610 0.000001950 0.000002166 12 6 -0.000001955 -0.000000454 0.000000366 13 6 -0.000000136 0.000000131 0.000000005 14 6 0.000001071 -0.000001545 -0.000000985 15 6 0.000002921 -0.000001216 -0.000001400 16 6 0.000000621 -0.000002294 -0.000001224 17 6 0.000000013 -0.000003849 -0.000001837 18 6 0.000000547 -0.000002273 -0.000001320 19 6 0.000001196 0.000000934 0.000000366 20 6 0.000000651 -0.000001443 -0.000000907 21 6 -0.000000092 -0.000002254 -0.000001102 22 6 0.000000048 -0.000001420 -0.000000762 23 6 0.000000914 0.000000175 -0.000000282 24 6 0.000001547 0.000001017 -0.000000069 25 6 0.000001490 0.000000174 -0.000000333 26 6 0.000000259 0.000000580 0.000000190 27 6 0.000001048 0.000002213 0.000000780 28 6 0.000001145 0.000002782 0.000001075 29 6 0.000000674 0.000001850 0.000000641 30 6 -0.000000239 0.000000233 0.000000201 31 6 -0.000000440 -0.000000414 -0.000000008 32 1 -0.000004090 0.000004262 0.000003326 33 1 -0.000003495 0.000001346 0.000001756 34 1 0.000000748 0.000000872 0.000000141 35 1 0.000000278 -0.000002540 -0.000001352 36 1 -0.000000261 -0.000004922 -0.000002281 37 1 -0.000000905 -0.000003420 -0.000001391 38 1 -0.000000543 -0.000002056 -0.000000810 39 1 0.000002395 0.000002181 0.000000365 40 1 0.000002072 0.000000780 -0.000000239 41 1 0.000001483 0.000003093 0.000001024 42 1 0.000000694 0.000002323 0.000000940 43 1 -0.000000797 -0.000000581 -0.000000061 44 1 -0.000002674 -0.000001281 0.000000141 45 1 -0.000002200 -0.000000816 0.000000280 46 1 0.000003448 -0.000000189 -0.000001179 47 1 0.000003530 -0.000002324 -0.000002208 48 1 0.000003173 -0.000000821 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000052 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 2.50D-11 DEPred=-5.59D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.44561474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 -0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92846 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 -0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 0.00000 -0.00000 -0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 -0.00000 -0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 -0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A64 2.08171 -0.00000 0.00000 -0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A66 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A70 2.09318 -0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A75 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00001 0.00001 3.12138 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 0.00000 0.00000 1.16887 D6 -0.95555 0.00000 0.00000 0.00000 0.00000 -0.95555 D7 -3.05165 0.00000 0.00000 0.00001 0.00001 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D11 3.13684 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0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.026948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964112 7.929940 6.648881 2 9 0 -2.037573 10.789927 2.893217 3 9 0 2.327146 9.578279 -0.075640 4 8 0 1.106924 8.410604 4.411575 5 7 0 1.141251 11.148681 5.065995 6 7 0 2.166194 10.869326 5.895506 7 7 0 2.746614 12.497992 4.439406 8 7 0 -0.478317 7.356337 6.487916 9 7 0 3.707264 4.247013 12.059635 10 6 0 3.101857 11.703118 5.483606 11 6 0 1.508001 12.114923 4.202007 12 6 0 -0.087018 10.386189 5.128828 13 6 0 -0.047948 9.169279 4.169091 14 6 0 -1.327987 8.296892 4.356261 15 6 0 -1.292867 7.067515 3.438571 16 6 0 -1.457407 7.851001 5.789336 17 6 0 -2.195846 7.247666 8.025650 18 6 0 -0.874414 7.014073 7.765972 19 6 0 2.936626 4.718674 11.336189 20 6 0 0.109130 6.433436 8.698340 21 6 0 -0.140599 6.390750 10.075614 22 6 0 0.781080 5.827119 10.943561 23 6 0 1.976453 5.303307 10.438313 24 6 0 2.241952 5.350186 9.066002 25 6 0 1.311244 5.912869 8.205217 26 6 0 0.046135 9.669475 2.732557 27 6 0 1.161517 9.374759 1.949903 28 6 0 1.245202 9.874593 0.659132 29 6 0 0.256641 10.669351 0.100954 30 6 0 -0.860706 10.970354 0.873268 31 6 0 -0.943755 10.468651 2.161017 32 1 0 4.072707 11.744279 5.955821 33 1 0 0.845876 12.498922 3.437782 34 1 0 1.017193 8.018950 5.297471 35 1 0 -2.197834 8.911689 4.109462 36 1 0 -2.752755 7.038233 8.926572 37 1 0 -1.053508 6.817937 10.477058 38 1 0 0.588017 5.797032 12.009905 39 1 0 3.171654 4.944605 8.683170 40 1 0 1.506350 5.947793 7.139664 41 1 0 1.959989 8.766595 2.354915 42 1 0 0.366806 11.039876 -0.911006 43 1 0 -1.666941 11.587371 0.494301 44 1 0 -0.928747 11.038039 4.887276 45 1 0 -0.183399 10.043596 6.160899 46 1 0 -0.398651 6.477199 3.647659 47 1 0 -2.175071 6.444799 3.602908 48 1 0 -1.273729 7.373815 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810719 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670108 4.225453 4.794529 0.000000 5 N 5.451590 3.867117 5.505354 2.815406 0.000000 6 N 5.960504 5.166402 6.111244 3.060951 1.347826 7 N 7.639454 5.310050 5.393174 4.404099 2.188708 8 N 2.556190 5.209865 7.475823 2.817031 4.361965 9 N 9.345986 12.642630 13.326366 9.087908 10.155217 10 C 7.238143 5.827330 6.001694 3.996205 2.079849 11 C 6.595534 4.004952 5.040220 3.731857 1.347073 12 C 4.076934 2.994266 5.793737 2.417205 1.447061 13 C 4.023597 2.865827 4.881198 1.402895 2.477229 14 C 2.840364 2.976447 5.885890 2.438192 3.838432 15 C 3.720609 3.835147 5.635433 2.917125 5.022883 16 C 1.736436 4.166700 7.190569 2.964317 4.260392 17 C 1.717912 6.238152 9.566615 5.032122 5.925681 18 C 2.540383 6.273258 8.849635 4.138597 5.333645 19 C 8.191568 11.527643 12.418417 8.057818 9.158804 20 C 3.985552 7.568805 9.580833 4.825054 6.040922 21 C 4.699343 8.633545 10.922365 6.141454 7.026900 22 C 6.073927 9.868248 11.742415 7.031885 7.936909 23 C 6.757823 10.155978 11.355245 6.836150 7.982967 24 C 6.292909 9.274071 10.072420 5.684904 7.129806 25 C 4.976889 7.950951 9.112622 4.546664 6.107155 26 C 5.236904 2.371300 3.619019 2.351410 2.971912 27 C 6.417843 3.623081 2.345834 2.644315 3.585699 28 C 7.574767 4.074994 1.341006 4.030287 4.588523 29 C 7.794419 3.615893 2.347043 4.940280 5.065957 30 C 6.857561 2.344731 3.605647 4.789937 4.649580 31 C 5.537853 1.354906 4.061304 3.675030 3.639861 32 H 8.034074 6.901149 6.642069 4.721648 3.120891 33 H 6.760382 3.395805 4.802963 4.210791 2.135760 34 H 4.205357 4.773924 5.746112 0.972757 3.140731 35 H 2.828368 2.243371 6.199586 3.356156 4.131414 36 H 2.455135 7.140593 10.644109 6.096370 6.852964 37 H 4.420622 8.617410 11.419622 6.632808 7.269933 38 H 6.775507 10.720855 12.782128 8.051996 8.784310 39 H 7.120265 9.737936 9.944893 5.875610 7.463046 40 H 4.914753 7.351052 8.118790 3.696952 5.610939 41 H 6.586723 4.512665 2.588674 2.254840 3.700624 42 H 8.827152 4.507285 2.583996 5.982534 6.027947 43 H 7.275872 2.555011 4.507107 5.755971 5.383194 44 H 4.111721 2.295066 6.112469 3.357627 2.080643 45 H 3.526760 3.830498 6.738974 2.718773 2.043214 46 H 4.207063 4.674920 5.559643 2.566784 5.119153 47 H 3.479394 4.404851 6.604572 3.910220 5.938444 48 H 4.615496 3.536422 4.889423 3.290636 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436833 6.405715 0.000000 9 N 9.177494 11.272505 7.630926 0.000000 10 C 1.319218 1.359549 5.720209 9.960129 0.000000 11 C 2.202878 1.318052 5.640477 11.335037 2.086254 12 C 2.428617 3.600622 3.343687 10.006105 3.468298 13 C 3.282239 4.354649 2.974715 10.029506 4.250830 14 C 4.603911 5.853078 2.480028 10.054712 5.700596 15 C 5.696964 6.841721 3.169450 10.357571 6.707054 16 C 4.717207 6.410197 1.300509 8.887024 5.976551 17 C 6.056511 8.053258 2.307887 7.753945 7.374191 18 C 5.254229 7.365545 1.381110 6.861773 6.557978 19 C 8.247734 10.398052 6.490366 1.157463 9.113862 20 C 5.636002 7.865982 2.466336 5.387514 6.860064 21 C 6.546162 8.797797 3.730682 4.830941 7.734424 22 C 7.268098 9.521969 4.876203 3.507836 8.350118 23 C 7.187048 9.399123 5.083941 2.596179 8.171489 24 C 6.365429 8.529431 4.251003 3.510836 7.343891 25 C 5.534634 7.720457 2.869712 4.834514 6.643828 26 C 3.992310 4.266899 4.441665 11.393039 4.587091 27 C 4.337152 4.297062 5.230358 11.618144 4.655452 28 C 5.409005 4.840137 6.579275 12.950014 5.483267 29 C 6.104360 5.325979 7.232532 14.005829 6.175505 30 C 5.864743 5.297526 6.688170 13.827670 6.123240 31 C 4.876344 4.788330 5.350251 12.582662 5.378706 32 H 2.098565 2.150842 6.344209 9.674662 1.080385 33 H 3.230979 2.148501 6.123968 12.272647 3.147721 34 H 3.130894 4.877395 2.023059 8.197002 4.237165 35 H 5.105589 6.117025 3.321582 10.946900 6.145492 36 H 6.932582 8.954701 3.349821 7.703171 8.239639 37 H 6.911647 9.119056 4.066199 5.637299 8.128138 38 H 8.099672 10.338029 5.836168 3.483494 9.153896 39 H 6.624525 8.674320 4.894678 3.489130 7.477939 40 H 5.119064 7.192687 2.519459 5.651795 6.197737 41 H 4.123080 4.345941 5.001587 10.847174 4.440240 42 H 7.042407 6.034609 8.308234 15.017962 6.986520 43 H 6.661947 5.989370 7.432220 14.714614 6.902753 44 H 3.259394 3.979990 4.039786 10.911158 4.128402 45 H 2.504566 4.191964 2.723101 9.139623 3.742411 46 H 5.560758 6.838823 2.974272 9.622557 6.552441 47 H 6.609011 7.846263 3.468883 10.533202 7.683288 48 H 6.028155 6.827846 4.174211 11.317447 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331498 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822716 3.914669 2.549685 1.534522 0.000000 16 C 5.430865 2.956589 2.519847 1.506411 2.483348 17 C 7.213107 4.763304 4.814469 3.913882 4.678581 18 C 6.663064 4.352665 4.273818 3.671170 4.347915 19 C 10.375067 8.932775 8.948902 8.928043 9.261643 20 C 7.379238 5.329555 5.293733 4.938768 5.480221 21 C 8.365602 6.359017 6.528079 6.144450 6.770234 22 C 9.247348 7.439747 7.599392 7.344417 7.884460 23 C 9.247112 7.634411 7.638526 7.541368 7.924473 24 C 8.364137 6.803437 6.618825 6.603726 6.863828 25 C 7.384435 5.606237 5.361149 5.240569 5.552973 26 C 3.205706 2.504700 1.524034 2.531523 3.010246 27 C 3.563779 3.561936 2.535709 3.626291 3.682866 28 C 4.200012 4.691984 3.806509 4.772756 4.695398 29 C 4.524843 5.047553 4.346577 5.123206 5.149163 30 C 4.242796 4.364589 3.842772 4.415540 4.690383 31 C 3.589841 3.090097 2.554055 3.111794 3.649897 32 H 3.129051 4.453273 5.177145 6.603830 7.549706 33 H 1.081621 2.862440 3.524238 4.819371 5.837328 34 H 4.268247 2.617546 1.931586 2.542243 3.114019 35 H 4.899233 2.769260 2.166084 1.093398 2.161027 36 H 8.139308 5.721698 5.872901 4.949942 5.678933 37 H 8.602073 6.501546 6.806645 6.302921 7.046977 38 H 10.085900 8.298509 8.558905 8.276390 8.866770 39 H 8.617541 7.270703 6.970697 7.085671 7.207254 40 H 6.831056 5.126562 4.649529 4.615091 4.773624 41 H 3.850628 3.808926 2.735910 3.877731 3.826520 42 H 5.347986 6.092032 5.429415 6.175790 6.119885 43 H 4.909751 5.041610 4.687472 5.084966 5.407194 44 H 2.750820 1.091680 2.187204 2.820506 4.242215 45 H 3.314888 1.091709 2.179466 2.760031 4.183186 46 H 5.977170 4.191799 2.764450 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026665 2.502291 3.722123 1.400382 22 C 5.972684 4.403890 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538580 4.937288 3.764350 2.456650 2.420234 25 C 4.154306 3.756808 2.486500 3.724373 1.399727 26 C 3.861527 6.237666 5.764880 10.338658 6.787230 27 C 4.890996 7.260242 6.598827 10.626970 7.436417 28 C 6.141499 8.544422 7.948744 11.976809 8.818225 29 C 6.575618 8.973484 8.566963 12.993205 9.585394 30 C 5.852704 8.172978 7.947435 12.766203 9.097031 31 C 4.503402 6.807084 6.584409 11.502320 7.754232 32 H 6.765168 7.987395 7.079937 8.921780 7.171918 33 H 5.695445 7.607647 7.195568 11.282212 8.062654 34 H 2.528594 4.285028 3.268250 7.144379 3.860615 35 H 2.120205 4.255057 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817167 2.738432 2.724065 4.589790 2.159492 38 H 6.862800 5.072329 4.650898 2.670714 3.405995 39 H 6.184627 5.877626 4.636228 2.672974 3.405275 40 H 3.772193 4.022549 2.682769 4.600787 2.148847 41 H 4.930736 7.192729 6.354898 9.899635 7.007736 42 H 7.641418 10.040511 9.645604 14.019820 10.659514 43 H 6.483962 8.708272 8.626724 13.635188 9.850063 44 H 3.354163 5.081522 4.947945 9.821607 6.066612 45 H 2.562934 3.917201 3.497396 8.054376 4.422380 46 H 2.755916 4.794824 4.180322 8.563292 5.076331 47 H 2.696834 4.495072 4.398510 9.429347 5.584007 48 H 3.437352 5.711760 5.402546 10.237533 6.526017 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043966 9.095297 9.064669 7.974358 6.757411 27 C 8.753684 9.675555 9.449547 8.246416 7.150948 28 C 10.135469 11.061959 10.819601 9.598918 8.523087 29 C 10.860850 11.886310 11.773409 10.611647 9.455971 30 C 10.304101 11.426247 11.474100 10.408345 9.168042 31 C 8.939529 10.082259 10.184400 9.166581 7.897627 32 H 7.961464 8.409824 8.122385 7.342296 6.833067 33 H 9.074343 10.042602 10.102599 9.204906 8.143776 34 H 5.179012 6.061205 5.892635 4.777463 3.602364 35 H 6.795757 8.068049 8.396395 7.547403 6.171042 36 H 2.926242 4.245354 5.259348 5.274091 4.278187 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346635 9.153971 8.794087 7.535917 6.541457 42 H 11.940588 12.956667 12.818199 11.637415 10.501604 43 H 11.006187 12.180326 12.314510 11.298494 10.026354 44 H 7.009802 8.170421 8.493607 7.737361 6.503358 45 H 5.354448 6.448469 6.740295 6.029100 4.845214 46 H 6.433713 7.419202 7.289178 6.131996 4.900362 47 H 6.785125 7.937603 8.078423 7.110109 5.798154 48 H 7.830426 8.931630 8.923136 7.811597 6.529208 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559454 5.489721 6.288516 7.070877 7.125299 33 H 3.023689 3.474738 3.842845 3.850837 3.438849 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020369 4.968546 5.018163 4.061892 36 H 7.288556 8.333954 9.611407 10.006648 9.159538 37 H 8.325731 9.173661 10.536550 11.145108 10.464824 38 H 10.067703 10.692645 12.078842 12.871379 12.364738 39 H 8.216025 8.306852 9.612553 10.720282 10.656648 40 H 5.950272 6.228694 7.581903 8.567282 8.372383 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732431 3.970373 4.894574 4.944689 4.015155 45 H 3.456325 4.470864 5.686729 6.108038 5.410792 46 H 3.350504 3.703020 4.814129 5.530160 5.300866 47 H 4.011210 4.738133 5.668119 6.001978 5.446020 48 H 2.670072 3.182465 3.949125 4.294573 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418151 0.000000 33 H 2.992476 4.162024 0.000000 34 H 4.436631 4.862887 4.853652 0.000000 35 H 2.791644 7.124065 4.752217 3.541857 0.000000 36 H 7.798267 8.806768 8.537920 5.323973 5.198300 37 H 9.082747 8.425468 9.242979 5.705994 6.799968 38 H 11.007767 9.174134 10.884075 7.083634 8.937508 39 H 9.486314 7.381456 9.486360 5.055319 8.092463 40 H 7.157380 6.448793 7.553638 2.814718 5.629190 41 H 3.371398 5.128032 4.042785 3.179068 4.515194 42 H 3.388392 7.834744 4.611972 6.934998 6.025915 43 H 2.133653 7.924418 3.976086 6.558098 4.528853 44 H 2.785124 5.162858 2.717443 3.615224 2.595562 45 H 4.093637 4.587899 3.808332 2.507214 3.089912 46 H 4.294058 7.284422 6.152564 2.665238 3.062199 47 H 4.448210 8.523815 6.767998 3.942086 2.518464 48 H 3.120806 7.771666 5.644184 3.757205 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310840 0.000000 38 H 4.712567 2.467077 0.000000 39 H 6.288175 4.957762 4.297554 0.000000 40 H 4.745743 4.295139 4.958357 2.482345 0.000000 41 H 8.269454 8.879620 10.194089 7.491499 5.571828 42 H 11.068999 12.228249 13.945834 11.707593 9.593809 43 H 9.642450 11.080580 13.085182 11.601548 9.275530 44 H 5.970039 7.005034 8.972211 8.267529 6.075653 45 H 4.825220 5.458132 7.269062 6.604388 4.537492 46 H 5.807192 6.869180 8.447680 6.360212 4.012904 47 H 5.387697 6.975033 8.873097 7.526427 5.129183 48 H 6.709988 8.108905 9.924240 8.078590 5.685026 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941257 4.488310 0.000000 45 H 4.550863 7.162900 6.057596 1.779488 0.000000 46 H 3.532097 6.495027 6.137270 4.755935 4.368283 47 H 4.903769 6.924687 6.030562 4.929582 4.843698 48 H 3.521082 5.198990 4.637155 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2238686766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000011 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2823 1530. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 -0.000004316 -0.000002013 2 9 -0.000001174 -0.000001934 -0.000000582 3 9 0.000001957 0.000004328 0.000001532 4 8 0.000000790 0.000001425 0.000000337 5 7 -0.000002719 0.000000876 0.000001675 6 7 -0.000003252 0.000002275 0.000001921 7 7 -0.000004036 0.000003671 0.000002972 8 7 0.000000971 -0.000001251 -0.000000857 9 7 0.000001271 0.000001665 0.000000518 10 6 -0.000003914 0.000002806 0.000002559 11 6 -0.000003335 0.000001686 0.000001691 12 6 -0.000002094 -0.000000235 0.000000548 13 6 0.000000181 -0.000000046 -0.000000009 14 6 0.000000697 -0.000001616 -0.000001119 15 6 0.000002952 -0.000001232 -0.000001531 16 6 0.000000591 -0.000002223 -0.000001344 17 6 0.000000013 -0.000004038 -0.000002056 18 6 0.000000280 -0.000002217 -0.000001139 19 6 0.000000983 0.000001043 -0.000000133 20 6 0.000000563 -0.000001429 -0.000000843 21 6 -0.000000162 -0.000002259 -0.000000906 22 6 0.000000039 -0.000001503 -0.000000718 23 6 0.000000969 0.000000144 -0.000000163 24 6 0.000001826 0.000000932 0.000000116 25 6 0.000001593 0.000000164 -0.000000395 26 6 0.000000151 0.000000702 0.000000386 27 6 0.000000991 0.000002254 0.000000788 28 6 0.000001298 0.000002813 0.000000919 29 6 0.000000381 0.000001850 0.000000834 30 6 -0.000000238 0.000000237 0.000000181 31 6 -0.000000379 -0.000000231 -0.000000073 32 1 -0.000004129 0.000004281 0.000003301 33 1 -0.000003643 0.000001324 0.000001646 34 1 0.000000672 0.000000857 0.000000273 35 1 0.000000309 -0.000002548 -0.000001299 36 1 -0.000000209 -0.000004926 -0.000002404 37 1 -0.000000868 -0.000003516 -0.000001443 38 1 -0.000000583 -0.000002074 -0.000000881 39 1 0.000002368 0.000002275 0.000000345 40 1 0.000002109 0.000000817 -0.000000274 41 1 0.000001554 0.000002976 0.000001049 42 1 0.000000716 0.000002336 0.000000907 43 1 -0.000000710 -0.000000592 -0.000000052 44 1 -0.000002637 -0.000001320 0.000000207 45 1 -0.000002219 -0.000000914 0.000000193 46 1 0.000003468 -0.000000241 -0.000001154 47 1 0.000003537 -0.000002291 -0.000002189 48 1 0.000003123 -0.000000783 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000725 RMS 0.000000110 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 5.64D-11 DEPred=-1.03D-11 R=-5.49D+00 Trust test=-5.49D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.22669783D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 -0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94478 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 -0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.469709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964136 7.929876 6.648861 2 9 0 -2.037567 10.789952 2.893234 3 9 0 2.327125 9.578269 -0.075650 4 8 0 1.106913 8.410590 4.411566 5 7 0 1.141276 11.148656 5.065996 6 7 0 2.166209 10.869296 5.895517 7 7 0 2.746663 12.497936 4.439401 8 7 0 -0.478321 7.356351 6.487919 9 7 0 3.707287 4.247100 12.059660 10 6 0 3.101888 11.703066 5.483610 11 6 0 1.508048 12.114879 4.201995 12 6 0 -0.087004 10.386183 5.128833 13 6 0 -0.047953 9.169276 4.169091 14 6 0 -1.328001 8.296902 4.356263 15 6 0 -1.292905 7.067535 3.438558 16 6 0 -1.457417 7.850995 5.789333 17 6 0 -2.195867 7.247601 8.025627 18 6 0 -0.874423 7.014054 7.765965 19 6 0 2.936646 4.718740 11.336204 20 6 0 0.109127 6.433436 8.698338 21 6 0 -0.140625 6.390712 10.075607 22 6 0 0.781060 5.827101 10.943559 23 6 0 1.976465 5.303349 10.438322 24 6 0 2.241987 5.350267 9.066017 25 6 0 1.311271 5.912928 8.205227 26 6 0 0.046129 9.669478 2.732559 27 6 0 1.161503 9.374752 1.949898 28 6 0 1.245188 9.874593 0.659130 29 6 0 0.256634 10.669365 0.100961 30 6 0 -0.860705 10.970377 0.873281 31 6 0 -0.943755 10.468669 2.161029 32 1 0 4.072736 11.744220 5.955832 33 1 0 0.845932 12.498877 3.437762 34 1 0 1.017187 8.018942 5.297465 35 1 0 -2.197843 8.911712 4.109478 36 1 0 -2.752781 7.038137 8.926538 37 1 0 -1.053559 6.817852 10.477044 38 1 0 0.587979 5.796984 12.009899 39 1 0 3.171713 4.944732 8.683194 40 1 0 1.506396 5.947881 7.139678 41 1 0 1.959969 8.766576 2.354903 42 1 0 0.366798 11.039894 -0.910998 43 1 0 -1.666935 11.587407 0.494321 44 1 0 -0.928726 11.038045 4.887289 45 1 0 -0.183383 10.043585 6.160902 46 1 0 -0.398692 6.477208 3.647626 47 1 0 -2.175112 6.444824 3.602900 48 1 0 -1.273780 7.373847 2.390217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810749 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670119 4.225452 4.794527 0.000000 5 N 5.451643 3.867118 5.505349 2.815398 0.000000 6 N 5.960550 5.166404 6.111258 3.060957 1.347826 7 N 7.639510 5.310056 5.393158 4.404084 2.188708 8 N 2.556191 5.209858 7.475819 2.817025 4.361942 9 N 9.345987 12.642611 13.326363 9.087901 10.155158 10 C 7.238192 5.827334 6.001699 3.996199 2.079849 11 C 6.595592 4.004956 5.040191 3.731835 1.347073 12 C 4.076986 2.994265 5.793736 2.417204 1.447062 13 C 4.023617 2.865827 4.881197 1.402894 2.477226 14 C 2.840361 2.976446 5.885889 2.438194 3.838431 15 C 3.720577 3.835138 5.635428 2.917134 5.022882 16 C 1.736437 4.166705 7.190567 2.964317 4.260398 17 C 1.717912 6.238171 9.566617 5.032131 5.925721 18 C 2.540383 6.273262 8.849634 4.138599 5.333649 19 C 8.191569 11.527625 12.418411 8.057810 9.158749 20 C 3.985553 7.568802 9.580832 4.825053 6.040905 21 C 4.699343 8.633549 10.922377 6.141467 7.026913 22 C 6.073927 9.868246 11.742424 7.031894 7.936904 23 C 6.757824 10.155964 11.355241 6.836144 7.982922 24 C 6.292912 9.274050 10.072404 5.684883 7.129730 25 C 4.976892 7.950933 9.112606 4.546641 6.107087 26 C 5.236920 2.371300 3.619019 2.351409 2.971909 27 C 6.417851 3.623081 2.345834 2.644314 3.585694 28 C 7.574775 4.074995 1.341005 4.030285 4.588518 29 C 7.794431 3.615893 2.347044 4.940278 5.065953 30 C 6.857579 2.344731 3.605648 4.789936 4.649577 31 C 5.537874 1.354906 4.061305 3.675030 3.639859 32 H 8.034119 6.901154 6.642084 4.721647 3.120891 33 H 6.760439 3.395806 4.802910 4.210759 2.135760 34 H 4.205369 4.773923 5.746112 0.972758 3.140714 35 H 2.828370 2.243373 6.199591 3.356157 4.131412 36 H 2.455134 7.140617 10.644111 6.096380 6.853017 37 H 4.420620 8.617425 11.419643 6.632833 7.269980 38 H 6.775505 10.720858 12.782144 8.052012 8.784322 39 H 7.120269 9.737906 9.944864 5.875575 7.462939 40 H 4.914759 7.351028 8.118760 3.696907 5.610840 41 H 6.586726 4.512665 2.588674 2.254838 3.700620 42 H 8.827163 4.507285 2.583997 5.982533 6.027943 43 H 7.275893 2.555012 4.507107 5.755971 5.383192 44 H 4.111781 2.295067 6.112468 3.357627 2.080644 45 H 3.526820 3.830498 6.738972 2.718771 2.043214 46 H 4.207037 4.674910 5.559625 2.566791 5.119151 47 H 3.479341 4.404847 6.604570 3.910225 5.938443 48 H 4.615465 3.536406 4.889427 3.290651 5.219336 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436807 6.405688 0.000000 9 N 9.177421 11.272419 7.630927 0.000000 10 C 1.319218 1.359550 5.720180 9.960039 0.000000 11 C 2.202878 1.318052 5.640452 11.334968 2.086253 12 C 2.428615 3.600623 3.343669 10.006066 3.468297 13 C 3.282244 4.354644 2.974706 10.029493 4.250830 14 C 4.603914 5.853075 2.480031 10.054718 5.700595 15 C 5.696974 6.841715 3.169474 10.357615 6.707056 16 C 4.717211 6.410200 1.300509 8.887025 5.976552 17 C 6.056546 8.053300 2.307886 7.753944 7.374227 18 C 5.254228 7.365545 1.381111 6.861773 6.557975 19 C 8.247666 10.397975 6.490366 1.157463 9.113779 20 C 5.635978 7.865958 2.466337 5.387514 6.860036 21 C 6.546171 8.797808 3.730684 4.830939 7.734432 22 C 7.268087 9.521959 4.876205 3.507833 8.350105 23 C 7.186992 9.399060 5.083943 2.596179 8.171421 24 C 6.365336 8.529329 4.251004 3.510837 7.343782 25 C 5.534552 7.720370 2.869713 4.834515 6.643734 26 C 3.992318 4.266892 4.441659 11.393027 4.587093 27 C 4.337165 4.297049 5.230353 11.618137 4.655455 28 C 5.409017 4.840125 6.579271 12.950007 5.483271 29 C 6.104369 5.325972 7.232527 14.005819 6.175509 30 C 5.864749 5.297523 6.688166 13.827657 6.123243 31 C 4.876349 4.788329 5.350246 12.582647 5.378709 32 H 2.098564 2.150842 6.344180 9.674558 1.080385 33 H 3.230979 2.148502 6.123943 12.272583 3.147721 34 H 3.130885 4.877372 2.023054 8.196994 4.237146 35 H 5.105587 6.117025 3.321579 10.946897 6.145490 36 H 6.932628 8.954758 3.349820 7.703170 8.239689 37 H 6.911692 9.119110 4.066202 5.637296 8.128188 38 H 8.099680 10.338041 5.836170 3.483490 9.153905 39 H 6.624398 8.674176 4.894679 3.489134 7.477787 40 H 5.118947 7.192564 2.519460 5.651796 6.197605 41 H 4.123096 4.345926 5.001581 10.847170 4.440243 42 H 7.042416 6.034601 8.308230 15.017952 6.986524 43 H 6.661951 5.989371 7.432217 14.714599 6.902757 44 H 3.259390 3.979996 4.039772 10.911116 4.128401 45 H 2.504558 4.191965 2.723079 9.139579 3.742407 46 H 5.560771 6.838811 2.974306 9.622617 6.552442 47 H 6.609017 7.846258 3.468907 10.533252 7.683287 48 H 6.028169 6.827841 4.174233 11.317495 6.888954 11 12 13 14 15 11 C 0.000000 12 C 2.528164 0.000000 13 C 3.331486 1.550320 0.000000 14 C 4.758563 2.549908 1.560319 0.000000 15 C 5.822702 3.914671 2.549687 1.534522 0.000000 16 C 5.430868 2.956597 2.519849 1.506411 2.483349 17 C 7.213151 4.763341 4.814483 3.913881 4.678565 18 C 6.663067 4.352671 4.273820 3.671172 4.347924 19 C 10.375004 8.932739 8.948889 8.928048 9.261682 20 C 7.379219 5.329544 5.293730 4.938772 5.480244 21 C 8.365616 6.359028 6.528088 6.144454 6.770248 22 C 9.247343 7.439745 7.599396 7.344422 7.884482 23 C 9.247061 7.634381 7.638515 7.541373 7.924508 24 C 8.364052 6.803387 6.618802 6.603731 6.863874 25 C 7.384361 5.606191 5.361127 5.240574 5.553016 26 C 3.205688 2.504699 1.524033 2.531524 3.010242 27 C 3.563752 3.561935 2.535709 3.626290 3.682863 28 C 4.199985 4.691983 3.806509 4.772756 4.695393 29 C 4.524823 5.047551 4.346576 5.123206 5.149156 30 C 4.242783 4.364587 3.842772 4.415540 4.690375 31 C 3.589831 3.090095 2.554055 3.111795 3.649890 32 H 3.129050 4.453272 5.177147 6.603831 7.549712 33 H 1.081621 2.862441 3.524218 4.819359 5.837303 34 H 4.268220 2.617538 1.931585 2.542249 3.114039 35 H 4.899231 2.769258 2.166084 1.093398 2.161027 36 H 8.139366 5.721743 5.872917 4.949940 5.678912 37 H 8.602125 6.501582 6.806666 6.302925 7.046979 38 H 10.085915 8.298519 8.558915 8.276395 8.866787 39 H 8.617420 7.270633 6.970663 7.085676 7.207310 40 H 6.830948 5.126494 4.649492 4.615096 4.773678 41 H 3.850600 3.808926 2.735909 3.877730 3.826518 42 H 5.347966 6.092030 5.429414 6.175790 6.119877 43 H 4.909744 5.041609 4.687472 5.084967 5.407187 44 H 2.750830 1.091679 2.187206 2.820510 4.242217 45 H 3.314892 1.091709 2.179466 2.760032 4.183190 46 H 5.977150 4.191802 2.764448 2.162653 1.091702 47 H 6.787791 4.714124 3.502572 2.171484 1.092275 48 H 5.787788 4.240592 2.809023 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722122 1.400382 22 C 5.972685 4.403889 3.774465 2.455439 2.420775 23 C 6.316260 5.197073 4.265626 1.438717 2.791342 24 C 5.538581 4.937290 3.764351 2.456649 2.420234 25 C 4.154308 3.756810 2.486502 3.724372 1.399728 26 C 3.861528 6.237676 5.764882 10.338646 6.787227 27 C 4.890995 7.260247 6.598827 10.626962 7.436415 28 C 6.141499 8.544427 7.948745 11.976801 8.818223 29 C 6.575618 8.973492 8.566964 12.993194 9.585392 30 C 5.852707 8.172991 7.947438 12.766190 9.097029 31 C 4.503405 6.807098 6.584412 11.502306 7.754230 32 H 6.765168 7.987428 7.079931 8.921685 7.171886 33 H 5.695446 7.607690 7.195571 11.282154 8.062637 34 H 2.528597 4.285038 3.268253 7.144370 3.860613 35 H 2.120204 4.255055 4.326944 9.806608 5.702771 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738429 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184629 5.877628 4.636229 2.672975 3.405275 40 H 3.772195 4.022552 2.682771 4.600786 2.148847 41 H 4.930733 7.192731 6.354897 9.899629 7.007734 42 H 7.641419 10.040519 9.645606 14.019810 10.659512 43 H 6.483967 8.708287 8.626728 13.635174 9.850061 44 H 3.354175 5.081563 4.947952 9.821569 6.066602 45 H 2.562943 3.917247 3.497402 8.054335 4.422366 46 H 2.755921 4.794814 4.180340 8.563347 5.076366 47 H 2.696830 4.495041 4.398514 9.429391 5.584028 48 H 3.437351 5.711745 5.402555 10.237576 6.526040 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095301 9.064660 7.974338 6.757392 27 C 8.753695 9.675562 9.449541 8.246398 7.150929 28 C 10.135479 11.061966 10.819595 9.598900 8.523070 29 C 10.860858 11.886314 11.773401 10.611629 9.455954 30 C 10.304108 11.426250 11.474090 10.408327 9.168026 31 C 8.939535 10.082260 10.184390 9.166562 7.897610 32 H 7.961469 8.409806 8.122307 7.342175 6.832966 33 H 9.074357 10.042598 10.102552 9.204828 8.143708 34 H 5.179025 6.061212 5.892628 4.777441 3.602340 35 H 6.795754 8.068045 8.396392 7.547401 6.171041 36 H 2.926239 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153980 8.794082 7.535898 6.541438 42 H 11.940597 12.956672 12.818192 11.637398 10.501589 43 H 11.006193 12.180327 12.314499 11.298476 10.026339 44 H 7.009811 8.170417 8.493577 7.737313 6.503316 45 H 5.354458 6.448465 6.740260 6.029043 4.845161 46 H 6.433741 7.419238 7.289229 6.132059 4.900419 47 H 6.785130 7.937620 8.078462 7.110166 5.798206 48 H 7.830441 8.931654 8.923175 7.811645 6.529250 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559461 5.489732 6.288528 7.070888 7.125307 33 H 3.023656 3.474691 3.842794 3.850795 3.438820 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739621 4.020372 4.968552 5.018168 4.061898 36 H 7.288569 8.333960 9.611414 10.006658 9.159553 37 H 8.325751 9.173682 10.536571 11.145127 10.464842 38 H 10.067713 10.692659 12.078856 12.871390 12.364746 39 H 8.215994 8.306822 9.612524 10.720253 10.656619 40 H 5.950240 6.228661 7.581873 8.567255 8.372357 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894574 4.944688 4.015154 45 H 3.456323 4.470862 5.686728 6.108035 5.410789 46 H 3.350493 3.703006 4.814112 5.530142 5.300851 47 H 4.011209 4.738132 5.668117 6.001976 5.446018 48 H 2.670071 3.182469 3.949126 4.294567 3.925144 31 32 33 34 35 31 C 0.000000 32 H 6.418157 0.000000 33 H 2.992452 4.162024 0.000000 34 H 4.436630 4.862872 4.853622 0.000000 35 H 2.791649 7.124063 4.752212 3.541859 0.000000 36 H 7.798285 8.806815 8.537979 5.323984 5.198299 37 H 9.082765 8.425518 9.243029 5.706018 6.799965 38 H 11.007774 9.174140 10.884090 7.083648 8.937504 39 H 9.486284 7.381285 9.486249 5.055285 8.092462 40 H 7.157354 6.448653 7.553538 2.814670 5.629191 41 H 3.371398 5.128044 4.042738 3.179068 4.515197 42 H 3.388391 7.834756 4.611931 6.934997 6.025921 43 H 2.133654 7.924425 3.976069 6.558098 4.528859 44 H 2.785123 5.162856 2.717456 3.615219 2.595562 45 H 4.093635 4.587892 3.808338 2.507204 3.089907 46 H 4.294046 7.284428 6.152530 2.665263 3.062199 47 H 4.448208 8.523818 6.767978 3.942102 2.518466 48 H 3.120796 7.771679 5.644153 3.757229 2.484910 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879643 10.194105 7.491467 5.571790 42 H 11.069009 12.228268 13.945845 11.707565 9.593783 43 H 9.642469 11.080597 13.085188 11.601520 9.275508 44 H 5.970090 7.005067 8.972217 8.267464 6.075594 45 H 4.825274 5.458172 7.269070 6.604312 4.537417 46 H 5.807176 6.869195 8.447711 6.360284 4.012976 47 H 5.387657 6.975018 8.873105 7.526500 5.129254 48 H 6.709966 8.108908 9.924259 8.078649 5.685080 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941255 4.488309 0.000000 45 H 4.550862 7.162897 6.057594 1.779488 0.000000 46 H 3.532085 6.495009 6.137256 4.755937 4.368291 47 H 4.903767 6.924684 6.030561 4.929585 4.843701 48 H 3.521091 5.198983 4.637141 4.447559 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775055 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723255 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243745646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000028 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1632 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000004548 -0.000002256 2 9 -0.000001220 -0.000001818 -0.000000492 3 9 0.000001933 0.000004395 0.000001500 4 8 0.000000655 0.000000940 0.000000663 5 7 -0.000003111 0.000001403 0.000001151 6 7 -0.000002575 0.000001647 0.000001742 7 7 -0.000004034 0.000002266 0.000002361 8 7 0.000000604 -0.000001467 -0.000000998 9 7 0.000001140 0.000001691 0.000000163 10 6 -0.000003763 0.000004084 0.000003322 11 6 -0.000004119 0.000002205 0.000002614 12 6 -0.000001778 -0.000000750 0.000000151 13 6 -0.000000461 0.000000307 0.000000150 14 6 0.000001547 -0.000001508 -0.000000911 15 6 0.000002860 -0.000001122 -0.000001274 16 6 0.000000428 -0.000002207 -0.000001108 17 6 -0.000000004 -0.000003715 -0.000001676 18 6 0.000000561 -0.000002359 -0.000001426 19 6 0.000001304 0.000000826 0.000000596 20 6 0.000000656 -0.000001436 -0.000000857 21 6 -0.000000080 -0.000002278 -0.000001251 22 6 0.000000075 -0.000001410 -0.000000868 23 6 0.000000949 0.000000167 -0.000000236 24 6 0.000001359 0.000001134 -0.000000140 25 6 0.000001510 0.000000162 -0.000000328 26 6 0.000000228 0.000000551 -0.000000027 27 6 0.000001215 0.000002104 0.000000721 28 6 0.000000897 0.000002820 0.000001178 29 6 0.000000880 0.000001884 0.000000485 30 6 -0.000000191 0.000000193 0.000000276 31 6 -0.000000539 -0.000000443 -0.000000093 32 1 -0.000004043 0.000004243 0.000003332 33 1 -0.000003400 0.000001435 0.000001747 34 1 0.000000699 0.000000950 0.000000026 35 1 0.000000274 -0.000002478 -0.000001429 36 1 -0.000000258 -0.000004912 -0.000002239 37 1 -0.000000937 -0.000003388 -0.000001387 38 1 -0.000000536 -0.000002060 -0.000000784 39 1 0.000002417 0.000002164 0.000000374 40 1 0.000002051 0.000000788 -0.000000249 41 1 0.000001425 0.000003172 0.000001000 42 1 0.000000682 0.000002307 0.000000987 43 1 -0.000000839 -0.000000585 -0.000000046 44 1 -0.000002745 -0.000001236 0.000000031 45 1 -0.000002199 -0.000000756 0.000000357 46 1 0.000003482 -0.000000156 -0.000001191 47 1 0.000003513 -0.000002354 -0.000002219 48 1 0.000003220 -0.000000849 -0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000779 RMS 0.000000126 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -7.28D-12 DEPred=-5.47D-11 R= 1.33D-01 Trust test= 1.33D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.38331961D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584584D-03 Quartic linear search produced a step of -0.47218. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 -0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 -0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 -0.00000 0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 -0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 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1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93630 0.00000 -0.00000 0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 0.00000 -0.00000 1.92847 A29 1.88724 -0.00000 -0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01031 -0.00000 -0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.494343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964124 7.929906 6.648871 2 9 0 -2.037569 10.789942 2.893226 3 9 0 2.327132 9.578269 -0.075648 4 8 0 1.106918 8.410598 4.411570 5 7 0 1.141265 11.148669 5.065996 6 7 0 2.166202 10.869310 5.895512 7 7 0 2.746641 12.497962 4.439406 8 7 0 -0.478318 7.356346 6.487918 9 7 0 3.707276 4.247057 12.059648 10 6 0 3.101874 11.703090 5.483610 11 6 0 1.508026 12.114902 4.202003 12 6 0 -0.087010 10.386187 5.128830 13 6 0 -0.047950 9.169278 4.169091 14 6 0 -1.327994 8.296899 4.356262 15 6 0 -1.292886 7.067526 3.438565 16 6 0 -1.457411 7.850999 5.789335 17 6 0 -2.195857 7.247632 8.025638 18 6 0 -0.874419 7.014064 7.765969 19 6 0 2.936636 4.718708 11.336197 20 6 0 0.109129 6.433437 8.698339 21 6 0 -0.140614 6.390727 10.075610 22 6 0 0.781068 5.827106 10.943559 23 6 0 1.976459 5.303329 10.438317 24 6 0 2.241972 5.350232 9.066010 25 6 0 1.311260 5.912904 8.205223 26 6 0 0.046132 9.669477 2.732557 27 6 0 1.161508 9.374754 1.949899 28 6 0 1.245193 9.874590 0.659129 29 6 0 0.256636 10.669356 0.100956 30 6 0 -0.860706 10.970365 0.873273 31 6 0 -0.943755 10.468660 2.161023 32 1 0 4.072723 11.744245 5.955828 33 1 0 0.845906 12.498902 3.437775 34 1 0 1.017189 8.018946 5.297468 35 1 0 -2.197838 8.911702 4.109470 36 1 0 -2.752769 7.038183 8.926554 37 1 0 -1.053538 6.817887 10.477050 38 1 0 0.587994 5.797001 12.009901 39 1 0 3.171688 4.944678 8.683183 40 1 0 1.506377 5.947845 7.139672 41 1 0 1.959978 8.766584 2.354907 42 1 0 0.366799 11.039882 -0.911004 43 1 0 -1.666939 11.587389 0.494310 44 1 0 -0.928735 11.038044 4.887281 45 1 0 -0.183392 10.043592 6.160900 46 1 0 -0.398672 6.477204 3.647644 47 1 0 -2.175092 6.444813 3.602906 48 1 0 -1.273754 7.373831 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810736 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670114 4.225452 4.794529 0.000000 5 N 5.451618 3.867118 5.505356 2.815402 0.000000 6 N 5.960528 5.166403 6.111255 3.060953 1.347826 7 N 7.639484 5.310054 5.393172 4.404091 2.188708 8 N 2.556190 5.209862 7.475821 2.817027 4.361952 9 N 9.345986 12.642621 13.326365 9.087905 10.155186 10 C 7.238169 5.827332 6.001703 3.996201 2.079849 11 C 6.595565 4.004955 5.040212 3.731847 1.347073 12 C 4.076963 2.994265 5.793738 2.417205 1.447061 13 C 4.023608 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885888 2.438193 3.838431 15 C 3.720591 3.835144 5.635429 2.917129 5.022883 16 C 1.736436 4.166704 7.190567 2.964317 4.260394 17 C 1.717912 6.238163 9.566616 5.032127 5.925702 18 C 2.540383 6.273261 8.849634 4.138598 5.333647 19 C 8.191568 11.527635 12.418415 8.057814 9.158775 20 C 3.985552 7.568804 9.580833 4.825053 6.040913 21 C 4.699343 8.633549 10.922373 6.141462 7.026909 22 C 6.073926 9.868248 11.742422 7.031891 7.936908 23 C 6.757824 10.155972 11.355244 6.836147 7.982943 24 C 6.292910 9.274060 10.072411 5.684892 7.129764 25 C 4.976891 7.950941 9.112613 4.546650 6.107117 26 C 5.236913 2.371300 3.619019 2.351410 2.971913 27 C 6.417847 3.623081 2.345834 2.644315 3.585700 28 C 7.574771 4.074994 1.341005 4.030286 4.588525 29 C 7.794425 3.615893 2.347044 4.940280 5.065959 30 C 6.857571 2.344731 3.605647 4.789937 4.649581 31 C 5.537865 1.354906 4.061305 3.675030 3.639862 32 H 8.034097 6.901152 6.642082 4.721646 3.120891 33 H 6.760414 3.395807 4.802944 4.210777 2.135760 34 H 4.205363 4.773924 5.746113 0.972757 3.140722 35 H 2.828369 2.243373 6.199587 3.356156 4.131413 36 H 2.455134 7.140607 10.644110 6.096375 6.852992 37 H 4.420620 8.617420 11.419635 6.632823 7.269961 38 H 6.775505 10.720859 12.782139 8.052006 8.784319 39 H 7.120267 9.737920 9.944877 5.875590 7.462986 40 H 4.914757 7.351038 8.118772 3.696925 5.610882 41 H 6.586724 4.512665 2.588674 2.254839 3.700625 42 H 8.827158 4.507285 2.583996 5.982534 6.027949 43 H 7.275884 2.555011 4.507107 5.755971 5.383196 44 H 4.111755 2.295065 6.112469 3.357627 2.080643 45 H 3.526791 3.830497 6.738975 2.718773 2.043214 46 H 4.207048 4.674916 5.559632 2.566787 5.119151 47 H 3.479365 4.404850 6.604568 3.910222 5.938444 48 H 4.615479 3.536416 4.889422 3.290643 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436818 6.405700 0.000000 9 N 9.177456 11.272459 7.630927 0.000000 10 C 1.319218 1.359549 5.720192 9.960081 0.000000 11 C 2.202878 1.318052 5.640464 11.335001 2.086254 12 C 2.428616 3.600622 3.343678 10.006086 3.468298 13 C 3.282241 4.354646 2.974711 10.029500 4.250830 14 C 4.603911 5.853076 2.480029 10.054715 5.700595 15 C 5.696968 6.841718 3.169462 10.357593 6.707054 16 C 4.717208 6.410198 1.300509 8.887025 5.976551 17 C 6.056529 8.053280 2.307886 7.753944 7.374209 18 C 5.254227 7.365544 1.381110 6.861773 6.557975 19 C 8.247698 10.398011 6.490366 1.157463 9.113818 20 C 5.635988 7.865968 2.466337 5.387514 6.860048 21 C 6.546168 8.797804 3.730683 4.830940 7.734429 22 C 7.268094 9.521965 4.876204 3.507834 8.350112 23 C 7.187018 9.399089 5.083942 2.596179 8.171452 24 C 6.365376 8.529373 4.251003 3.510837 7.343829 25 C 5.534586 7.720407 2.869712 4.834514 6.643774 26 C 3.992316 4.266898 4.441662 11.393034 4.587094 27 C 4.337162 4.297059 5.230356 11.618142 4.655457 28 C 5.409015 4.840137 6.579273 12.950012 5.483274 29 C 6.104368 5.325981 7.232529 14.005825 6.175512 30 C 5.864748 5.297528 6.688168 13.827664 6.123245 31 C 4.876348 4.788332 5.350249 12.582655 5.378710 32 H 2.098565 2.150842 6.344192 9.674606 1.080385 33 H 3.230979 2.148501 6.123956 12.272614 3.147721 34 H 3.130888 4.877382 2.023056 8.196998 4.237154 35 H 5.105587 6.117025 3.321580 10.946899 6.145491 36 H 6.932606 8.954731 3.349821 7.703170 8.239665 37 H 6.911674 9.119088 4.066201 5.637298 8.128167 38 H 8.099679 10.338038 5.836169 3.483492 9.153904 39 H 6.624453 8.674239 4.894678 3.489132 7.477853 40 H 5.118995 7.192616 2.519459 5.651796 6.197660 41 H 4.123090 4.345936 5.001584 10.847173 4.440245 42 H 7.042415 6.034611 8.308232 15.017958 6.986527 43 H 6.661951 5.989374 7.432219 14.714607 6.902758 44 H 3.259392 3.979993 4.039779 10.911138 4.128402 45 H 2.504562 4.191965 2.723089 9.139603 3.742409 46 H 5.560763 6.838816 2.974289 9.622586 6.552440 47 H 6.609013 7.846261 3.468895 10.533226 7.683287 48 H 6.028161 6.827844 4.174222 11.317471 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331493 1.550320 0.000000 14 C 4.758567 2.549907 1.560318 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956593 2.519848 1.506411 2.483348 17 C 7.213130 4.763324 4.814477 3.913881 4.678572 18 C 6.663066 4.352669 4.273820 3.671171 4.347918 19 C 10.375034 8.932758 8.948896 8.928046 9.261662 20 C 7.379228 5.329550 5.293732 4.938770 5.480232 21 C 8.365611 6.359025 6.528085 6.144452 6.770240 22 C 9.247347 7.439748 7.599395 7.344420 7.884470 23 C 9.247085 7.634397 7.638521 7.541370 7.924490 24 C 8.364090 6.803410 6.618813 6.603728 6.863852 25 C 7.384393 5.606212 5.361137 5.240571 5.552995 26 C 3.205700 2.504700 1.524033 2.531523 3.010243 27 C 3.563771 3.561937 2.535709 3.626290 3.682863 28 C 4.200005 4.691985 3.806509 4.772755 4.695394 29 C 4.524839 5.047553 4.346576 5.123206 5.149159 30 C 4.242794 4.364588 3.842772 4.415540 4.690379 31 C 3.589839 3.090096 2.554055 3.111795 3.649894 32 H 3.129051 4.453272 5.177145 6.603829 7.549708 33 H 1.081621 2.862440 3.524230 4.819367 5.837318 34 H 4.268234 2.617542 1.931585 2.542245 3.114028 35 H 4.899233 2.769259 2.166084 1.093398 2.161027 36 H 8.139339 5.721723 5.872910 4.949941 5.678921 37 H 8.602104 6.501569 6.806658 6.302924 7.046976 38 H 10.085911 8.298518 8.558913 8.276393 8.866777 39 H 8.617474 7.270665 6.970678 7.085673 7.207283 40 H 6.830995 5.126524 4.649507 4.615093 4.773652 41 H 3.850619 3.808927 2.735909 3.877729 3.826518 42 H 5.347982 6.092032 5.429414 6.175790 6.119880 43 H 4.909751 5.041610 4.687472 5.084966 5.407191 44 H 2.750824 1.091679 2.187205 2.820508 4.242216 45 H 3.314890 1.091709 2.179466 2.760030 4.183187 46 H 5.977161 4.191800 2.764449 2.162653 1.091702 47 H 6.787797 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610426 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026663 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538580 4.937289 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237672 5.764882 10.338653 6.787229 27 C 4.890996 7.260245 6.598827 10.626967 7.436417 28 C 6.141499 8.544424 7.948744 11.976806 8.818224 29 C 6.575618 8.973489 8.566964 12.993200 9.585394 30 C 5.852706 8.172985 7.947437 12.766197 9.097030 31 C 4.503404 6.807092 6.584411 11.502313 7.754232 32 H 6.765166 7.987411 7.079932 8.921728 7.171899 33 H 5.695446 7.607670 7.195570 11.282182 8.062645 34 H 2.528594 4.285032 3.268251 7.144375 3.860614 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599672 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877627 4.636229 2.672974 3.405275 40 H 3.772194 4.022551 2.682770 4.600787 2.148847 41 H 4.930734 7.192730 6.354897 9.899633 7.007735 42 H 7.641418 10.040515 9.645605 14.019816 10.659513 43 H 6.483964 8.708280 8.626726 13.635182 9.850062 44 H 3.354170 5.081546 4.947950 9.821589 6.066609 45 H 2.562938 3.917225 3.497400 8.054357 4.422374 46 H 2.755918 4.794817 4.180329 8.563319 5.076347 47 H 2.696831 4.495055 4.398510 9.429368 5.584016 48 H 3.437351 5.711751 5.402550 10.237554 6.526028 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043972 9.095301 9.064665 7.974347 6.757400 27 C 8.753691 9.675560 9.449545 8.246406 7.150937 28 C 10.135476 11.061964 10.819599 9.598908 8.523078 29 C 10.860856 11.886314 11.773406 10.611637 9.455962 30 C 10.304106 11.426250 11.474096 10.408335 9.168033 31 C 8.939534 10.082261 10.184396 9.166571 7.897618 32 H 7.961468 8.409815 8.122342 7.342227 6.833008 33 H 9.074352 10.042602 10.102575 9.204864 8.143739 34 H 5.179020 6.061210 5.892632 4.777451 3.602351 35 H 6.795756 8.068047 8.396394 7.547402 6.171041 36 H 2.926240 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346642 9.153978 8.794085 7.535907 6.541446 42 H 11.940595 12.956671 12.818196 11.637406 10.501595 43 H 11.006192 12.180328 12.314505 11.298484 10.026346 44 H 7.009811 8.170423 8.493593 7.737336 6.503336 45 H 5.354457 6.448470 6.740279 6.029070 4.845186 46 H 6.433725 7.419218 7.289203 6.132027 4.900390 47 H 6.785125 7.937609 8.078442 7.110139 5.798180 48 H 7.830432 8.931641 8.923155 7.811621 6.529229 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559459 5.489730 6.288526 7.070887 7.125306 33 H 3.023677 3.474721 3.842827 3.850824 3.438840 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020370 4.968548 5.018164 4.061894 36 H 7.288563 8.333957 9.611411 10.006654 9.159546 37 H 8.325744 9.173674 10.536563 11.145120 10.464836 38 H 10.067710 10.692655 12.078852 12.871387 12.364744 39 H 8.216007 8.306835 9.612537 10.720266 10.656632 40 H 5.950254 6.228674 7.581885 8.567266 8.372368 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894574 4.944688 4.015154 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350498 3.703011 4.814119 5.530150 5.300859 47 H 4.011209 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182465 3.949124 4.294569 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418156 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862878 4.853638 0.000000 35 H 2.791647 7.124064 4.752216 3.541857 0.000000 36 H 7.798277 8.806792 8.537952 5.323979 5.198300 37 H 9.082759 8.425497 9.243009 5.706008 6.799968 38 H 11.007773 9.174140 10.884086 7.083643 8.937507 39 H 9.486297 7.381358 9.486299 5.055300 8.092462 40 H 7.157365 6.448711 7.553583 2.814690 5.629190 41 H 3.371398 5.128041 4.042767 3.179069 4.515195 42 H 3.388392 7.834755 4.611959 6.934997 6.025917 43 H 2.133653 7.924424 3.976083 6.558098 4.528856 44 H 2.785123 5.162858 2.717448 3.615221 2.595562 45 H 4.093636 4.587896 3.808334 2.507210 3.089908 46 H 4.294052 7.284423 6.152550 2.665249 3.062199 47 H 4.448209 8.523815 6.767991 3.942093 2.518465 48 H 3.120801 7.771672 5.644173 3.757216 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310834 0.000000 38 H 4.712564 2.467077 0.000000 39 H 6.288178 4.957762 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879634 10.194100 7.491481 5.571806 42 H 11.069005 12.228262 13.945842 11.707577 9.593793 43 H 9.642460 11.080591 13.085188 11.601533 9.275517 44 H 5.970069 7.005057 8.972219 8.267494 6.075620 45 H 4.825249 5.458157 7.269071 6.604347 4.537450 46 H 5.807182 6.869185 8.447694 6.360249 4.012941 47 H 5.387674 6.975022 8.873098 7.526465 5.129221 48 H 6.709975 8.108905 9.924248 8.078620 5.685054 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488308 0.000000 45 H 4.550864 7.162900 6.057595 1.779488 0.000000 46 H 3.532089 6.495017 6.137263 4.755936 4.368286 47 H 4.903766 6.924685 6.030562 4.929584 4.843698 48 H 3.521084 5.198986 4.637149 4.447560 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239913796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000017 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3499 3421. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 -0.000004343 -0.000002118 2 9 -0.000001209 -0.000001902 -0.000000565 3 9 0.000001956 0.000004363 0.000001518 4 8 0.000000760 0.000001248 0.000000429 5 7 -0.000002961 0.000001079 0.000001515 6 7 -0.000003001 0.000001985 0.000001818 7 7 -0.000004055 0.000003192 0.000002922 8 7 0.000000780 -0.000001316 -0.000000951 9 7 0.000001216 0.000001678 0.000000360 10 6 -0.000003832 0.000003341 0.000002700 11 6 -0.000003486 0.000001798 0.000001980 12 6 -0.000001922 -0.000000397 0.000000420 13 6 -0.000000035 0.000000133 -0.000000003 14 6 0.000000916 -0.000001626 -0.000001033 15 6 0.000002897 -0.000001174 -0.000001411 16 6 0.000000545 -0.000002325 -0.000001253 17 6 -0.000000088 -0.000003933 -0.000001895 18 6 0.000000508 -0.000002231 -0.000001317 19 6 0.000001171 0.000000923 0.000000232 20 6 0.000000596 -0.000001430 -0.000000838 21 6 -0.000000148 -0.000002257 -0.000001017 22 6 0.000000001 -0.000001425 -0.000000746 23 6 0.000000960 0.000000149 -0.000000249 24 6 0.000001646 0.000000990 -0.000000029 25 6 0.000001579 0.000000161 -0.000000398 26 6 0.000000223 0.000000688 0.000000229 27 6 0.000001031 0.000002219 0.000000786 28 6 0.000001169 0.000002781 0.000001057 29 6 0.000000549 0.000001871 0.000000701 30 6 -0.000000230 0.000000213 0.000000222 31 6 -0.000000387 -0.000000342 -0.000000034 32 1 -0.000004141 0.000004263 0.000003304 33 1 -0.000003586 0.000001360 0.000001654 34 1 0.000000714 0.000000888 0.000000196 35 1 0.000000300 -0.000002540 -0.000001343 36 1 -0.000000248 -0.000004925 -0.000002305 37 1 -0.000000890 -0.000003462 -0.000001406 38 1 -0.000000565 -0.000002064 -0.000000813 39 1 0.000002396 0.000002221 0.000000353 40 1 0.000002082 0.000000801 -0.000000256 41 1 0.000001509 0.000003049 0.000001033 42 1 0.000000707 0.000002329 0.000000923 43 1 -0.000000765 -0.000000583 -0.000000056 44 1 -0.000002694 -0.000001275 0.000000137 45 1 -0.000002225 -0.000000858 0.000000295 46 1 0.000003466 -0.000000208 -0.000001172 47 1 0.000003557 -0.000002296 -0.000002208 48 1 0.000003160 -0.000000810 -0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004925 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000035 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -3.50D-11 DEPred=-3.49D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.38762428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 -0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 -0.00000 0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 -0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 -0.00000 0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A29 1.88724 0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89484 -0.00000 0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 -0.00000 -0.00000 2.13175 A41 2.16388 -0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A43 2.11193 0.00000 0.00000 -0.00000 -0.00000 2.11193 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 -0.00000 2.08770 A55 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A56 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A57 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10371 -0.00000 0.00000 -0.00000 -0.00000 2.10371 A63 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A64 2.08171 -0.00000 0.00000 0.00000 0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 -0.00000 2.09719 A66 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A67 2.13000 -0.00000 0.00000 0.00000 0.00000 2.13000 A68 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 A69 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A70 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 A73 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 -0.00000 2.13956 A75 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 A76 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 -0.00000 2.07842 A79 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A80 2.07940 -0.00000 0.00000 0.00000 0.00000 2.07940 A81 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14014 A85 3.14359 -0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D2 3.12137 -0.00000 0.00000 -0.00000 -0.00000 3.12137 D3 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 -0.00000 -0.00000 -3.10957 D5 1.16886 0.00000 0.00000 -0.00000 -0.00000 1.16886 D6 -0.95556 -0.00000 0.00000 -0.00000 -0.00000 -0.95556 D7 -3.05165 -0.00000 0.00000 -0.00000 -0.00000 -3.05166 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 -0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 -0.00000 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0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.321329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964130 7.929893 6.648866 2 9 0 -2.037568 10.789946 2.893229 3 9 0 2.327129 9.578271 -0.075648 4 8 0 1.106915 8.410593 4.411568 5 7 0 1.141270 11.148662 5.065997 6 7 0 2.166206 10.869299 5.895514 7 7 0 2.746651 12.497949 4.439406 8 7 0 -0.478320 7.356347 6.487918 9 7 0 3.707283 4.247078 12.059651 10 6 0 3.101881 11.703076 5.483610 11 6 0 1.508036 12.114892 4.202003 12 6 0 -0.087008 10.386184 5.128831 13 6 0 -0.047952 9.169277 4.169091 14 6 0 -1.327998 8.296900 4.356262 15 6 0 -1.292895 7.067529 3.438561 16 6 0 -1.457415 7.850996 5.789334 17 6 0 -2.195862 7.247619 8.025634 18 6 0 -0.874421 7.014060 7.765967 19 6 0 2.936641 4.718724 11.336199 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140619 6.390721 10.075608 22 6 0 0.781065 5.827106 10.943559 23 6 0 1.976462 5.303339 10.438319 24 6 0 2.241979 5.350249 9.066013 25 6 0 1.311265 5.912916 8.205224 26 6 0 0.046130 9.669477 2.732558 27 6 0 1.161506 9.374754 1.949899 28 6 0 1.245191 9.874592 0.659130 29 6 0 0.256635 10.669361 0.100959 30 6 0 -0.860706 10.970371 0.873277 31 6 0 -0.943755 10.468664 2.161025 32 1 0 4.072730 11.744228 5.955830 33 1 0 0.845917 12.498894 3.437774 34 1 0 1.017188 8.018944 5.297466 35 1 0 -2.197841 8.911706 4.109473 36 1 0 -2.752775 7.038164 8.926548 37 1 0 -1.053547 6.817872 10.477047 38 1 0 0.587988 5.796995 12.009899 39 1 0 3.171699 4.944704 8.683187 40 1 0 1.506385 5.947862 7.139674 41 1 0 1.959974 8.766581 2.354905 42 1 0 0.366800 11.039889 -0.911001 43 1 0 -1.666937 11.587397 0.494315 44 1 0 -0.928731 11.038044 4.887283 45 1 0 -0.183390 10.043589 6.160901 46 1 0 -0.398681 6.477205 3.647636 47 1 0 -2.175101 6.444818 3.602902 48 1 0 -1.273764 7.373837 2.390220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810741 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670116 4.225452 4.794528 0.000000 5 N 5.451629 3.867119 5.505353 2.815400 0.000000 6 N 5.960537 5.166404 6.111254 3.060953 1.347826 7 N 7.639494 5.310056 5.393165 4.404088 2.188708 8 N 2.556190 5.209860 7.475820 2.817026 4.361947 9 N 9.345987 12.642616 13.326362 9.087901 10.155170 10 C 7.238178 5.827334 6.001699 3.996199 2.079849 11 C 6.595576 4.004957 5.040204 3.731842 1.347073 12 C 4.076972 2.994265 5.793737 2.417205 1.447061 13 C 4.023612 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976447 5.885889 2.438193 3.838431 15 C 3.720585 3.835142 5.635429 2.917130 5.022882 16 C 1.736436 4.166704 7.190568 2.964317 4.260396 17 C 1.717912 6.238166 9.566616 5.032128 5.925709 18 C 2.540383 6.273261 8.849635 4.138598 5.333646 19 C 8.191569 11.527630 12.418412 8.057811 9.158760 20 C 3.985553 7.568802 9.580832 4.825052 6.040907 21 C 4.699343 8.633549 10.922374 6.141464 7.026908 22 C 6.073927 9.868247 11.742422 7.031891 7.936904 23 C 6.757824 10.155968 11.355241 6.836144 7.982931 24 C 6.292911 9.274054 10.072407 5.684887 7.129746 25 C 4.976891 7.950937 9.112609 4.546645 6.107101 26 C 5.236916 2.371300 3.619019 2.351410 2.971911 27 C 6.417849 3.623081 2.345834 2.644314 3.585698 28 C 7.574773 4.074994 1.341005 4.030286 4.588522 29 C 7.794428 3.615893 2.347044 4.940279 5.065957 30 C 6.857575 2.344731 3.605648 4.789937 4.649581 31 C 5.537869 1.354906 4.061305 3.675030 3.639861 32 H 8.034106 6.901154 6.642079 4.721645 3.120891 33 H 6.760425 3.395809 4.802933 4.210772 2.135760 34 H 4.205366 4.773924 5.746112 0.972757 3.140718 35 H 2.828370 2.243373 6.199589 3.356156 4.131413 36 H 2.455134 7.140611 10.644111 6.096377 6.853001 37 H 4.420620 8.617422 11.419639 6.632827 7.269967 38 H 6.775506 10.720858 12.782141 8.052008 8.784318 39 H 7.120268 9.737912 9.944870 5.875581 7.462962 40 H 4.914757 7.351032 8.118766 3.696916 5.610861 41 H 6.586725 4.512665 2.588674 2.254839 3.700622 42 H 8.827160 4.507285 2.583996 5.982533 6.027947 43 H 7.275888 2.555011 4.507107 5.755971 5.383195 44 H 4.111767 2.295066 6.112467 3.357627 2.080643 45 H 3.526802 3.830497 6.738974 2.718773 2.043214 46 H 4.207043 4.674913 5.559631 2.566788 5.119151 47 H 3.479355 4.404848 6.604569 3.910223 5.938444 48 H 4.615474 3.536412 4.889424 3.290645 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405694 0.000000 9 N 9.177435 11.272436 7.630927 0.000000 10 C 1.319218 1.359549 5.720186 9.960056 0.000000 11 C 2.202878 1.318052 5.640458 11.334982 2.086254 12 C 2.428616 3.600623 3.343674 10.006075 3.468297 13 C 3.282241 4.354645 2.974709 10.029495 4.250829 14 C 4.603911 5.853075 2.480030 10.054716 5.700594 15 C 5.696968 6.841716 3.169467 10.357602 6.707054 16 C 4.717208 6.410198 1.300509 8.887025 5.976551 17 C 6.056535 8.053287 2.307886 7.753945 7.374215 18 C 5.254225 7.365542 1.381110 6.861773 6.557973 19 C 8.247679 10.397990 6.490366 1.157463 9.113796 20 C 5.635980 7.865961 2.466337 5.387514 6.860039 21 C 6.546166 8.797803 3.730683 4.830940 7.734427 22 C 7.268087 9.521958 4.876204 3.507834 8.350105 23 C 7.187002 9.399072 5.083942 2.596179 8.171434 24 C 6.365353 8.529349 4.251003 3.510837 7.343803 25 C 5.534566 7.720387 2.869712 4.834514 6.643752 26 C 3.992316 4.266896 4.441660 11.393029 4.587093 27 C 4.337161 4.297055 5.230355 11.618138 4.655454 28 C 5.409014 4.840131 6.579272 12.950008 5.483271 29 C 6.104368 5.325978 7.232529 14.005821 6.175511 30 C 5.864748 5.297528 6.688167 13.827659 6.123245 31 C 4.876349 4.788332 5.350247 12.582650 5.378710 32 H 2.098565 2.150842 6.344185 9.674578 1.080385 33 H 3.230979 2.148501 6.123951 12.272597 3.147721 34 H 3.130884 4.877376 2.023056 8.196995 4.237148 35 H 5.105587 6.117025 3.321580 10.946898 6.145490 36 H 6.932614 8.954740 3.349821 7.703171 8.239673 37 H 6.911680 9.119095 4.066201 5.637297 8.128174 38 H 8.099676 10.338036 5.836169 3.483492 9.153901 39 H 6.624423 8.674206 4.894678 3.489132 7.477818 40 H 5.118969 7.192589 2.519458 5.651796 6.197632 41 H 4.123089 4.345930 5.001583 10.847170 4.440242 42 H 7.042415 6.034608 8.308231 15.017954 6.986526 43 H 6.661951 5.989375 7.432218 14.714602 6.902759 44 H 3.259392 3.979993 4.039777 10.911128 4.128402 45 H 2.504562 4.191965 2.723085 9.139591 3.742409 46 H 5.560764 6.838814 2.974295 9.622598 6.552439 47 H 6.609013 7.846259 3.468900 10.533238 7.683286 48 H 6.028162 6.827842 4.174226 11.317480 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758566 2.549907 1.560318 0.000000 15 C 5.822708 3.914670 2.549686 1.534522 0.000000 16 C 5.430868 2.956595 2.519849 1.506411 2.483348 17 C 7.213138 4.763331 4.814479 3.913881 4.678570 18 C 6.663065 4.352669 4.273819 3.671171 4.347921 19 C 10.375017 8.932748 8.948892 8.928046 9.261671 20 C 7.379222 5.329546 5.293730 4.938770 5.480237 21 C 8.365610 6.359025 6.528086 6.144453 6.770244 22 C 9.247342 7.439745 7.599395 7.344420 7.884475 23 C 9.247071 7.634388 7.638517 7.541371 7.924498 24 C 8.364070 6.803398 6.618807 6.603729 6.863861 25 C 7.384376 5.606201 5.361131 5.240572 5.553004 26 C 3.205697 2.504699 1.524033 2.531523 3.010243 27 C 3.563764 3.561936 2.535709 3.626290 3.682864 28 C 4.199998 4.691984 3.806509 4.772756 4.695394 29 C 4.524834 5.047552 4.346576 5.123206 5.149158 30 C 4.242792 4.364587 3.842772 4.415540 4.690378 31 C 3.589838 3.090096 2.554055 3.111795 3.649892 32 H 3.129051 4.453272 5.177145 6.603829 7.549708 33 H 1.081621 2.862441 3.524227 4.819365 5.837314 34 H 4.268228 2.617540 1.931585 2.542247 3.114033 35 H 4.899233 2.769258 2.166084 1.093398 2.161027 36 H 8.139349 5.721731 5.872913 4.949941 5.678918 37 H 8.602111 6.501574 6.806662 6.302925 7.046978 38 H 10.085909 8.298517 8.558913 8.276394 8.866782 39 H 8.617447 7.270649 6.970670 7.085674 7.207294 40 H 6.830972 5.126509 4.649499 4.615093 4.773663 41 H 3.850611 3.808926 2.735909 3.877730 3.826519 42 H 5.347977 6.092031 5.429414 6.175790 6.119879 43 H 4.909751 5.041609 4.687472 5.084966 5.407189 44 H 2.750825 1.091679 2.187205 2.820509 4.242216 45 H 3.314891 1.091709 2.179466 2.760031 4.183188 46 H 5.977157 4.191801 2.764449 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171484 1.092275 48 H 5.787795 4.240591 2.809021 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724373 1.399728 26 C 3.861528 6.237674 5.764882 10.338649 6.787228 27 C 4.890996 7.260246 6.598827 10.626963 7.436416 28 C 6.141499 8.544426 7.948744 11.976802 8.818223 29 C 6.575619 8.973491 8.566964 12.993196 9.585393 30 C 5.852707 8.172988 7.947437 12.766193 9.097029 31 C 4.503405 6.807094 6.584411 11.502309 7.754230 32 H 6.765167 7.987417 7.079930 8.921703 7.171890 33 H 5.695448 7.607678 7.195570 11.282167 8.062640 34 H 2.528596 4.285035 3.268252 7.144372 3.860613 35 H 2.120205 4.255056 4.326945 9.806609 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184628 5.877628 4.636229 2.672975 3.405275 40 H 3.772194 4.022552 2.682771 4.600787 2.148847 41 H 4.930735 7.192731 6.354897 9.899630 7.007734 42 H 7.641419 10.040517 9.645605 14.019812 10.659512 43 H 6.483965 8.708283 8.626727 13.635177 9.850061 44 H 3.354173 5.081554 4.947951 9.821580 6.066605 45 H 2.562940 3.917233 3.497400 8.054346 4.422369 46 H 2.755919 4.794816 4.180333 8.563331 5.076355 47 H 2.696831 4.495050 4.398513 9.429380 5.584022 48 H 3.437351 5.711749 5.402552 10.237563 6.526033 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095300 9.064662 7.974342 6.757395 27 C 8.753692 9.675560 9.449542 8.246401 7.150933 28 C 10.135477 11.061964 10.819596 9.598904 8.523074 29 C 10.860856 11.886313 11.773403 10.611632 9.455957 30 C 10.304107 11.426249 11.474093 10.408330 9.168029 31 C 8.939534 10.082260 10.184392 9.166566 7.897613 32 H 7.961465 8.409807 8.122321 7.342198 6.832984 33 H 9.074352 10.042598 10.102562 9.204846 8.143724 34 H 5.179021 6.061210 5.892629 4.777445 3.602345 35 H 6.795756 8.068046 8.396393 7.547401 6.171040 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346643 9.153978 8.794083 7.535902 6.541442 42 H 11.940595 12.956671 12.818193 11.637401 10.501592 43 H 11.006192 12.180327 12.314502 11.298479 10.026342 44 H 7.009811 8.170420 8.493585 7.737325 6.503326 45 H 5.354456 6.448467 6.740270 6.029057 4.845174 46 H 6.433731 7.419226 7.289214 6.132040 4.900402 47 H 6.785129 7.937615 8.078452 7.110151 5.798192 48 H 7.830436 8.931647 8.923163 7.811630 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559459 5.489728 6.288525 7.070886 7.125306 33 H 3.023671 3.474711 3.842817 3.850815 3.438836 34 H 3.200933 3.614589 5.000958 5.882758 5.640112 35 H 2.739620 4.020371 4.968549 5.018166 4.061895 36 H 7.288565 8.333959 9.611413 10.006656 9.159549 37 H 8.325746 9.173678 10.536567 11.145123 10.464838 38 H 10.067711 10.692656 12.078853 12.871388 12.364744 39 H 8.216000 8.306828 9.612530 10.720259 10.656625 40 H 5.950247 6.228667 7.581879 8.567260 8.372362 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894572 4.944686 4.015153 45 H 3.456324 4.470864 5.686729 6.108037 5.410790 46 H 3.350497 3.703010 4.814118 5.530148 5.300856 47 H 4.011209 4.738132 5.668116 6.001976 5.446018 48 H 2.670071 3.182466 3.949125 4.294568 3.925148 31 32 33 34 35 31 C 0.000000 32 H 6.418157 0.000000 33 H 2.992465 4.162024 0.000000 34 H 4.436631 4.862872 4.853632 0.000000 35 H 2.791648 7.124063 4.752216 3.541859 0.000000 36 H 7.798280 8.806800 8.537962 5.323981 5.198300 37 H 9.082761 8.425504 9.243016 5.706012 6.799967 38 H 11.007773 9.174136 10.884085 7.083645 8.937506 39 H 9.486290 7.381319 9.486275 5.055292 8.092461 40 H 7.157358 6.448680 7.553562 2.814680 5.629190 41 H 3.371398 5.128038 4.042757 3.179068 4.515196 42 H 3.388392 7.834755 4.611951 6.934997 6.025919 43 H 2.133653 7.924425 3.976080 6.558098 4.528857 44 H 2.785122 5.162857 2.717450 3.615220 2.595563 45 H 4.093635 4.587896 3.808335 2.507208 3.089907 46 H 4.294050 7.284422 6.152544 2.665255 3.062199 47 H 4.448208 8.523815 6.767988 3.942097 2.518465 48 H 3.120799 7.771673 5.644167 3.757221 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879638 10.194101 7.491474 5.571798 42 H 11.069007 12.228264 13.945843 11.707570 9.593788 43 H 9.642464 11.080593 13.085187 11.601526 9.275512 44 H 5.970078 7.005062 8.972218 8.267479 6.075607 45 H 4.825258 5.458163 7.269069 6.604330 4.537434 46 H 5.807180 6.869189 8.447701 6.360263 4.012955 47 H 5.387669 6.975022 8.873102 7.526481 5.129236 48 H 6.709972 8.108907 9.924253 8.078631 5.685064 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462858 5.941254 4.488308 0.000000 45 H 4.550864 7.162899 6.057594 1.779488 0.000000 46 H 3.532089 6.495015 6.137261 4.755937 4.368288 47 H 4.903767 6.924685 6.030560 4.929585 4.843699 48 H 3.521086 5.198985 4.637146 4.447559 4.747054 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723254 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242645655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000009 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2939 903. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 -0.000004380 -0.000002162 2 9 -0.000001212 -0.000001882 -0.000000549 3 9 0.000001937 0.000004370 0.000001530 4 8 0.000000706 0.000001205 0.000000496 5 7 -0.000002901 0.000001139 0.000001308 6 7 -0.000002944 0.000001918 0.000001907 7 7 -0.000004150 0.000003017 0.000002726 8 7 0.000000732 -0.000001447 -0.000000922 9 7 0.000001215 0.000001622 0.000000345 10 6 -0.000003786 0.000003459 0.000002848 11 6 -0.000003649 0.000001992 0.000002142 12 6 -0.000001958 -0.000000492 0.000000356 13 6 -0.000000101 0.000000103 0.000000063 14 6 0.000001033 -0.000001631 -0.000001011 15 6 0.000002919 -0.000001168 -0.000001419 16 6 0.000000544 -0.000002145 -0.000001223 17 6 0.000000048 -0.000003832 -0.000001853 18 6 0.000000496 -0.000002303 -0.000001293 19 6 0.000001268 0.000000903 0.000000353 20 6 0.000000618 -0.000001433 -0.000000861 21 6 -0.000000114 -0.000002215 -0.000001147 22 6 -0.000000052 -0.000001384 -0.000000730 23 6 0.000000900 0.000000174 -0.000000249 24 6 0.000001601 0.000001003 -0.000000162 25 6 0.000001474 0.000000177 -0.000000360 26 6 0.000000212 0.000000608 0.000000191 27 6 0.000001091 0.000002214 0.000000746 28 6 0.000001124 0.000002812 0.000001068 29 6 0.000000627 0.000001849 0.000000664 30 6 -0.000000227 0.000000224 0.000000186 31 6 -0.000000446 -0.000000355 -0.000000033 32 1 -0.000004091 0.000004258 0.000003331 33 1 -0.000003510 0.000001351 0.000001739 34 1 0.000000688 0.000000900 0.000000155 35 1 0.000000299 -0.000002525 -0.000001355 36 1 -0.000000240 -0.000004906 -0.000002313 37 1 -0.000000880 -0.000003433 -0.000001401 38 1 -0.000000538 -0.000002054 -0.000000799 39 1 0.000002408 0.000002168 0.000000362 40 1 0.000002075 0.000000773 -0.000000239 41 1 0.000001489 0.000003082 0.000001024 42 1 0.000000696 0.000002318 0.000000943 43 1 -0.000000784 -0.000000593 -0.000000056 44 1 -0.000002681 -0.000001284 0.000000137 45 1 -0.000002207 -0.000000833 0.000000277 46 1 0.000003473 -0.000000206 -0.000001175 47 1 0.000003535 -0.000002320 -0.000002208 48 1 0.000003169 -0.000000819 -0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000055 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 3.18D-12 DEPred=-2.32D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.99994387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.701636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929932 6.648878 2 9 0 -2.037572 10.789933 2.893219 3 9 0 2.327138 9.578274 -0.075646 4 8 0 1.106922 8.410603 4.411573 5 7 0 1.141255 11.148677 5.065997 6 7 0 2.166196 10.869318 5.895510 7 7 0 2.746625 12.497980 4.439410 8 7 0 -0.478318 7.356339 6.487916 9 7 0 3.707268 4.247027 12.059638 10 6 0 3.101863 11.703106 5.483610 11 6 0 1.508010 12.114917 4.202009 12 6 0 -0.087016 10.386189 5.128828 13 6 0 -0.047948 9.169280 4.169091 14 6 0 -1.327988 8.296894 4.356261 15 6 0 -1.292871 7.067518 3.438570 16 6 0 -1.457408 7.851001 5.789336 17 6 0 -2.195849 7.247659 8.025647 18 6 0 -0.874415 7.014071 7.765971 19 6 0 2.936629 4.718685 11.336191 20 6 0 0.109130 6.433437 8.698340 21 6 0 -0.140605 6.390741 10.075612 22 6 0 0.781075 5.827113 10.943560 23 6 0 1.976455 5.303314 10.438314 24 6 0 2.241959 5.350204 9.066004 25 6 0 1.311250 5.912883 8.205219 26 6 0 0.046134 9.669476 2.732556 27 6 0 1.161513 9.374757 1.949900 28 6 0 1.245197 9.874591 0.659129 29 6 0 0.256637 10.669352 0.100953 30 6 0 -0.860707 10.970357 0.873268 31 6 0 -0.943756 10.468654 2.161018 32 1 0 4.072713 11.744263 5.955827 33 1 0 0.845888 12.498919 3.437784 34 1 0 1.017192 8.018950 5.297470 35 1 0 -2.197835 8.911692 4.109462 36 1 0 -2.752759 7.038222 8.926567 37 1 0 -1.053520 6.817916 10.477055 38 1 0 0.588008 5.797017 12.009902 39 1 0 3.171667 4.944633 8.683174 40 1 0 1.506360 5.947815 7.139667 41 1 0 1.959985 8.766591 2.354910 42 1 0 0.366801 11.039876 -0.911008 43 1 0 -1.666942 11.587376 0.494303 44 1 0 -0.928743 11.038042 4.887275 45 1 0 -0.183400 10.043596 6.160898 46 1 0 -0.398656 6.477200 3.647658 47 1 0 -2.175075 6.444803 3.602907 48 1 0 -1.273731 7.373818 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810723 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670109 4.225453 4.794530 0.000000 5 N 5.451596 3.867118 5.505359 2.815404 0.000000 6 N 5.960507 5.166402 6.111251 3.060949 1.347826 7 N 7.639461 5.310053 5.393179 4.404094 2.188708 8 N 2.556190 5.209864 7.475822 2.817030 4.361960 9 N 9.345987 12.642628 13.326367 9.087907 10.155206 10 C 7.238147 5.827332 6.001702 3.996201 2.079849 11 C 6.595542 4.004955 5.040224 3.731853 1.347073 12 C 4.076941 2.994265 5.793739 2.417205 1.447061 13 C 4.023600 2.865827 4.881198 1.402895 2.477229 14 C 2.840364 2.976448 5.885888 2.438192 3.838431 15 C 3.720604 3.835148 5.635430 2.917125 5.022883 16 C 1.736436 4.166701 7.190568 2.964317 4.260392 17 C 1.717912 6.238154 9.566615 5.032123 5.925684 18 C 2.540383 6.273259 8.849635 4.138597 5.333644 19 C 8.191568 11.527641 12.418417 8.057817 9.158793 20 C 3.985552 7.568805 9.580834 4.825054 6.040918 21 C 4.699343 8.633547 10.922369 6.141458 7.026903 22 C 6.073927 9.868249 11.742419 7.031888 7.936909 23 C 6.757824 10.155976 11.355245 6.836149 7.982958 24 C 6.292909 9.274066 10.072417 5.684899 7.129789 25 C 4.976889 7.950947 9.112619 4.546658 6.107139 26 C 5.236906 2.371300 3.619019 2.351410 2.971915 27 C 6.417844 3.623081 2.345834 2.644316 3.585703 28 C 7.574767 4.074994 1.341006 4.030287 4.588528 29 C 7.794420 3.615894 2.347043 4.940281 5.065962 30 C 6.857563 2.344731 3.605647 4.789938 4.649584 31 C 5.537856 1.354906 4.061304 3.675031 3.639864 32 H 8.034077 6.901151 6.642078 4.721644 3.120891 33 H 6.760391 3.395810 4.802964 4.210787 2.135761 34 H 4.205358 4.773924 5.746114 0.972757 3.140727 35 H 2.828369 2.243373 6.199584 3.356155 4.131414 36 H 2.455134 7.140596 10.644109 6.096371 6.852969 37 H 4.420621 8.617415 11.419628 6.632815 7.269943 38 H 6.775506 10.720858 12.782134 8.052000 8.784314 39 H 7.120266 9.737929 9.944887 5.875601 7.463022 40 H 4.914755 7.351046 8.118783 3.696941 5.610916 41 H 6.586723 4.512665 2.588674 2.254841 3.700628 42 H 8.827153 4.507285 2.583996 5.982535 6.027952 43 H 7.275874 2.555011 4.507107 5.755972 5.383198 44 H 4.111731 2.295064 6.112468 3.357627 2.080643 45 H 3.526765 3.830496 6.738977 2.718774 2.043214 46 H 4.207058 4.674921 5.559640 2.566784 5.119152 47 H 3.479388 4.404852 6.604568 3.910220 5.938444 48 H 4.615493 3.536424 4.889418 3.290635 5.219337 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436825 6.405708 0.000000 9 N 9.177479 11.272486 7.630926 0.000000 10 C 1.319218 1.359549 5.720201 9.960109 0.000000 11 C 2.202878 1.318052 5.640473 11.335024 2.086254 12 C 2.428617 3.600622 3.343685 10.006100 3.468298 13 C 3.282238 4.354648 2.974714 10.029505 4.250829 14 C 4.603909 5.853077 2.480028 10.054713 5.700594 15 C 5.696962 6.841719 3.169452 10.357575 6.707052 16 C 4.717204 6.410195 1.300509 8.887024 5.976548 17 C 6.056512 8.053261 2.307887 7.753945 7.374192 18 C 5.254224 7.365541 1.381110 6.861773 6.557973 19 C 8.247719 10.398035 6.490366 1.157463 9.113843 20 C 5.635993 7.865974 2.466336 5.387514 6.860055 21 C 6.546162 8.797798 3.730682 4.830941 7.734423 22 C 7.268095 9.521965 4.876203 3.507835 8.350114 23 C 7.187035 9.399108 5.083942 2.596179 8.171473 24 C 6.365406 8.529406 4.251003 3.510836 7.343864 25 C 5.534612 7.720435 2.869712 4.834514 6.643803 26 C 3.992313 4.266900 4.441664 11.393038 4.587094 27 C 4.337157 4.297064 5.230358 11.618144 4.655456 28 C 5.409011 4.840142 6.579274 12.950014 5.483273 29 C 6.104366 5.325986 7.232531 14.005829 6.175512 30 C 5.864747 5.297531 6.688170 13.827669 6.123245 31 C 4.876347 4.788334 5.350251 12.582660 5.378710 32 H 2.098565 2.150842 6.344200 9.674637 1.080385 33 H 3.230980 2.148501 6.123965 12.272636 3.147721 34 H 3.130888 4.877388 2.023058 8.197001 4.237158 35 H 5.105588 6.117026 3.321582 10.946901 6.145492 36 H 6.932584 8.954706 3.349821 7.703171 8.239641 37 H 6.911656 9.119067 4.066200 5.637299 8.128147 38 H 8.099674 10.338031 5.836169 3.483494 9.153898 39 H 6.624495 8.674286 4.894678 3.489130 7.477903 40 H 5.119033 7.192656 2.519458 5.651795 6.197703 41 H 4.123085 4.345941 5.001587 10.847175 4.440244 42 H 7.042414 6.034616 8.308234 15.017961 6.986528 43 H 6.661951 5.989377 7.432220 14.714613 6.902759 44 H 3.259394 3.979991 4.039786 10.911154 4.128403 45 H 2.504565 4.191965 2.723098 9.139619 3.742411 46 H 5.560756 6.838820 2.974273 9.622562 6.552438 47 H 6.609009 7.846262 3.468885 10.533209 7.683285 48 H 6.028153 6.827844 4.174213 11.317451 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822715 3.914669 2.549685 1.534522 0.000000 16 C 5.430865 2.956590 2.519847 1.506411 2.483348 17 C 7.213112 4.763309 4.814471 3.913882 4.678579 18 C 6.663063 4.352666 4.273818 3.671170 4.347915 19 C 10.375054 8.932771 8.948901 8.928044 9.261647 20 C 7.379233 5.329553 5.293733 4.938768 5.480223 21 C 8.365604 6.359021 6.528082 6.144451 6.770234 22 C 9.247347 7.439749 7.599394 7.344418 7.884461 23 C 9.247101 7.634407 7.638525 7.541368 7.924476 24 C 8.364118 6.803428 6.618820 6.603726 6.863833 25 C 7.384418 5.606228 5.361144 5.240569 5.552978 26 C 3.205707 2.504700 1.524034 2.531523 3.010245 27 C 3.563781 3.561938 2.535709 3.626290 3.682864 28 C 4.200015 4.691985 3.806510 4.772755 4.695395 29 C 4.524848 5.047554 4.346577 5.123206 5.149162 30 C 4.242800 4.364589 3.842772 4.415540 4.690383 31 C 3.589844 3.090096 2.554055 3.111795 3.649897 32 H 3.129051 4.453273 5.177143 6.603827 7.549703 33 H 1.081621 2.862441 3.524237 4.819372 5.837329 34 H 4.268241 2.617544 1.931586 2.542243 3.114020 35 H 4.899235 2.769260 2.166084 1.093398 2.161027 36 H 8.139314 5.721704 5.872903 4.949942 5.678930 37 H 8.602084 6.501556 6.806651 6.302922 7.046975 38 H 10.085904 8.298515 8.558909 8.276391 8.866770 39 H 8.617515 7.270689 6.970689 7.085671 7.207261 40 H 6.831031 5.126547 4.649520 4.615090 4.773630 41 H 3.850629 3.808927 2.735910 3.877730 3.826517 42 H 5.347991 6.092033 5.429415 6.175790 6.119883 43 H 4.909756 5.041610 4.687472 5.084966 5.407195 44 H 2.750821 1.091680 2.187204 2.820508 4.242216 45 H 3.314889 1.091709 2.179466 2.760030 4.183185 46 H 5.977168 4.191799 2.764450 2.162653 1.091702 47 H 6.787801 4.714123 3.502572 2.171484 1.092275 48 H 5.787803 4.240591 2.809019 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756809 2.486501 3.724373 1.399728 26 C 3.861527 6.237667 5.764881 10.338657 6.787230 27 C 4.890996 7.260243 6.598827 10.626970 7.436418 28 C 6.141499 8.544422 7.948744 11.976809 8.818225 29 C 6.575618 8.973485 8.566963 12.993204 9.585394 30 C 5.852704 8.172980 7.947436 12.766202 9.097031 31 C 4.503402 6.807086 6.584410 11.502318 7.754232 32 H 6.765164 7.987394 7.079931 8.921757 7.171907 33 H 5.695446 7.607653 7.195568 11.282202 8.062651 34 H 2.528593 4.285029 3.268250 7.144378 3.860614 35 H 2.120205 4.255057 4.326946 9.806612 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184627 5.877627 4.636229 2.672975 3.405275 40 H 3.772192 4.022550 2.682769 4.600787 2.148847 41 H 4.930736 7.192730 6.354898 9.899635 7.007736 42 H 7.641418 10.040512 9.645605 14.019820 10.659514 43 H 6.483962 8.708273 8.626724 13.635187 9.850063 44 H 3.354166 5.081530 4.947948 9.821604 6.066613 45 H 2.562933 3.917206 3.497397 8.054372 4.422379 46 H 2.755916 4.794820 4.180321 8.563296 5.076332 47 H 2.696834 4.495069 4.398510 9.429352 5.584009 48 H 3.437351 5.711758 5.402546 10.237536 6.526018 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095299 9.064668 7.974354 6.757406 27 C 8.753688 9.675558 9.449547 8.246413 7.150944 28 C 10.135472 11.061962 10.819601 9.598914 8.523084 29 C 10.860853 11.886313 11.773409 10.611643 9.455967 30 C 10.304104 11.426249 11.474099 10.408342 9.168038 31 C 8.939531 10.082261 10.184399 9.166577 7.897623 32 H 7.961462 8.409818 8.122365 7.342265 6.833040 33 H 9.074347 10.042603 10.102590 9.204890 8.143762 34 H 5.179015 6.061207 5.892634 4.777459 3.602359 35 H 6.795758 8.068049 8.396395 7.547402 6.171041 36 H 2.926241 4.245353 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153975 8.794087 7.535913 6.541453 42 H 11.940592 12.956670 12.818199 11.637412 10.501601 43 H 11.006189 12.180327 12.314509 11.298490 10.026351 44 H 7.009808 8.170425 8.493605 7.737353 6.503351 45 H 5.354453 6.448472 6.740291 6.029091 4.845205 46 H 6.433713 7.419202 7.289182 6.132002 4.900366 47 H 6.785124 7.937603 8.078427 7.110118 5.798161 48 H 7.830426 8.931631 8.923139 7.811601 6.529211 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384523 32 H 5.559456 5.489726 6.288523 7.070885 7.125304 33 H 3.023690 3.474738 3.842846 3.850841 3.438853 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018162 4.061892 36 H 7.288557 8.333955 9.611408 10.006649 9.159539 37 H 8.325737 9.173667 10.536557 11.145114 10.464830 38 H 10.067707 10.692650 12.078847 12.871384 12.364742 39 H 8.216018 8.306846 9.612547 10.720276 10.656641 40 H 5.950264 6.228685 7.581895 8.567275 8.372376 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970372 4.894573 4.944687 4.015153 45 H 3.456325 4.470866 5.686731 6.108039 5.410791 46 H 3.350504 3.703018 4.814127 5.530159 5.300867 47 H 4.011209 4.738131 5.668115 6.001976 5.446019 48 H 2.670071 3.182461 3.949122 4.294571 3.925155 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992479 4.162024 0.000000 34 H 4.436631 4.862880 4.853648 0.000000 35 H 2.791645 7.124064 4.752220 3.541856 0.000000 36 H 7.798269 8.806769 8.537928 5.323974 5.198301 37 H 9.082753 8.425477 9.242991 5.705999 6.799970 38 H 11.007770 9.174134 10.884080 7.083638 8.937509 39 H 9.486307 7.381414 9.486337 5.055312 8.092462 40 H 7.157373 6.448756 7.553616 2.814707 5.629189 41 H 3.371398 5.128035 4.042783 3.179070 4.515193 42 H 3.388392 7.834753 4.611976 6.934998 6.025914 43 H 2.133653 7.924424 3.976091 6.558098 4.528853 44 H 2.785122 5.162859 2.717443 3.615223 2.595564 45 H 4.093636 4.587899 3.808332 2.507214 3.089910 46 H 4.294059 7.284417 6.152564 2.665239 3.062199 47 H 4.448210 8.523812 6.767999 3.942087 2.518464 48 H 3.120806 7.771664 5.644185 3.757205 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712565 2.467077 0.000000 39 H 6.288177 4.957762 4.297554 0.000000 40 H 4.745745 4.295140 4.958357 2.482345 0.000000 41 H 8.269455 8.879627 10.194094 7.491492 5.571819 42 H 11.069000 12.228255 13.945839 11.707586 9.593802 43 H 9.642452 11.080585 13.085185 11.601542 9.275524 44 H 5.970048 7.005047 8.972218 8.267517 6.075641 45 H 4.825226 5.458143 7.269068 6.604375 4.537477 46 H 5.807188 6.869178 8.447680 6.360219 4.012912 47 H 5.387692 6.975028 8.873096 7.526438 5.129194 48 H 6.709985 8.108904 9.924240 8.078595 5.685031 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941255 4.488307 0.000000 45 H 4.550866 7.162901 6.057595 1.779488 0.000000 46 H 3.532095 6.495026 6.137271 4.755936 4.368283 47 H 4.903766 6.924685 6.030562 4.929584 4.843697 48 H 3.521077 5.198988 4.637155 4.447562 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2239321704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000022 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1613 1397. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000004279 -0.000002081 2 9 -0.000001199 -0.000001921 -0.000000591 3 9 0.000001939 0.000004340 0.000001552 4 8 0.000000748 0.000001433 0.000000297 5 7 -0.000002713 0.000001020 0.000001549 6 7 -0.000003339 0.000002231 0.000001947 7 7 -0.000004239 0.000003793 0.000002995 8 7 0.000000886 -0.000001157 -0.000000806 9 7 0.000001324 0.000001645 0.000000548 10 6 -0.000003769 0.000002749 0.000002513 11 6 -0.000003260 0.000001587 0.000001634 12 6 -0.000002166 -0.000000142 0.000000631 13 6 0.000000262 -0.000000073 -0.000000033 14 6 0.000000592 -0.000001601 -0.000001122 15 6 0.000002960 -0.000001254 -0.000001549 16 6 0.000000693 -0.000002335 -0.000001334 17 6 0.000000007 -0.000004084 -0.000002065 18 6 0.000000443 -0.000002195 -0.000001242 19 6 0.000000727 0.000001192 -0.000000356 20 6 0.000000580 -0.000001437 -0.000000938 21 6 -0.000000160 -0.000002285 -0.000000826 22 6 0.000000219 -0.000001596 -0.000000701 23 6 0.000001043 0.000000111 -0.000000124 24 6 0.000001801 0.000000931 0.000000268 25 6 0.000001634 0.000000151 -0.000000372 26 6 0.000000258 0.000000674 0.000000388 27 6 0.000000898 0.000002299 0.000000822 28 6 0.000001349 0.000002765 0.000000947 29 6 0.000000396 0.000001827 0.000000842 30 6 -0.000000270 0.000000274 0.000000137 31 6 -0.000000318 -0.000000304 0.000000012 32 1 -0.000004117 0.000004277 0.000003315 33 1 -0.000003587 0.000001262 0.000001735 34 1 0.000000728 0.000000850 0.000000257 35 1 0.000000313 -0.000002555 -0.000001282 36 1 -0.000000260 -0.000004948 -0.000002350 37 1 -0.000000905 -0.000003512 -0.000001433 38 1 -0.000000602 -0.000002067 -0.000000924 39 1 0.000002328 0.000002306 0.000000344 40 1 0.000002102 0.000000822 -0.000000244 41 1 0.000001532 0.000002983 0.000001040 42 1 0.000000720 0.000002350 0.000000892 43 1 -0.000000723 -0.000000571 -0.000000058 44 1 -0.000002581 -0.000001344 0.000000253 45 1 -0.000002227 -0.000000904 0.000000156 46 1 0.000003452 -0.000000236 -0.000001155 47 1 0.000003541 -0.000002295 -0.000002191 48 1 0.000003107 -0.000000776 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000887 RMS 0.000000138 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 1.05D-11 DEPred=-1.70D-11 R=-6.15D-01 Trust test=-6.15D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.54257982D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Quartic linear search produced a step of -0.53994. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 0.00000 3.28139 R2 3.24638 0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 -0.00000 0.00000 2.54560 R9 2.73455 -0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 0.00000 2.49076 R13 2.45761 0.00000 -0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 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1.56141 A2 1.87466 0.00000 -0.00000 -0.00000 -0.00000 1.87466 A3 1.91385 0.00000 -0.00000 0.00000 0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26127 -0.00000 0.00000 0.00000 0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A17 1.85599 0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92959 0.00000 0.00000 0.00000 0.00000 1.92960 A19 1.91892 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 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D100 0.00384 -0.00000 0.00000 -0.00000 0.00000 0.00384 D101 -3.10695 -0.00000 0.00000 -0.00000 0.00000 -3.10695 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 -0.00000 -0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 -0.00000 -0.00000 0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 -0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 -0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 -0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.713959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964121 7.929917 6.648873 2 9 0 -2.037570 10.789941 2.893227 3 9 0 2.327130 9.578272 -0.075650 4 8 0 1.106920 8.410600 4.411570 5 7 0 1.141263 11.148670 5.065997 6 7 0 2.166202 10.869309 5.895510 7 7 0 2.746639 12.497963 4.439405 8 7 0 -0.478319 7.356342 6.487917 9 7 0 3.707274 4.247054 12.059647 10 6 0 3.101873 11.703089 5.483607 11 6 0 1.508023 12.114904 4.202004 12 6 0 -0.087012 10.386187 5.128829 13 6 0 -0.047949 9.169279 4.169090 14 6 0 -1.327992 8.296896 4.356261 15 6 0 -1.292878 7.067521 3.438567 16 6 0 -1.457410 7.850999 5.789335 17 6 0 -2.195855 7.247642 8.025640 18 6 0 -0.874418 7.014065 7.765969 19 6 0 2.936634 4.718705 11.336196 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140615 6.390727 10.075610 22 6 0 0.781067 5.827105 10.943560 23 6 0 1.976458 5.303326 10.438317 24 6 0 2.241969 5.350228 9.066010 25 6 0 1.311258 5.912901 8.205222 26 6 0 0.046132 9.669478 2.732557 27 6 0 1.161508 9.374756 1.949898 28 6 0 1.245191 9.874592 0.659128 29 6 0 0.256634 10.669358 0.100956 30 6 0 -0.860708 10.970366 0.873274 31 6 0 -0.943756 10.468661 2.161023 32 1 0 4.072723 11.744244 5.955824 33 1 0 0.845902 12.498905 3.437778 34 1 0 1.017191 8.018946 5.297467 35 1 0 -2.197837 8.911696 4.109465 36 1 0 -2.752767 7.038197 8.926558 37 1 0 -1.053537 6.817888 10.477051 38 1 0 0.587994 5.797000 12.009901 39 1 0 3.171685 4.944673 8.683183 40 1 0 1.506375 5.947843 7.139672 41 1 0 1.959978 8.766586 2.354905 42 1 0 0.366796 11.039885 -0.911004 43 1 0 -1.666941 11.587390 0.494312 44 1 0 -0.928737 11.038043 4.887280 45 1 0 -0.183394 10.043592 6.160900 46 1 0 -0.398665 6.477199 3.647653 47 1 0 -2.175085 6.444809 3.602903 48 1 0 -1.273739 7.373824 2.390224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713989 5.415992 0.000000 4 O 4.670113 4.225452 4.794529 0.000000 5 N 5.451609 3.867117 5.505357 2.815401 0.000000 6 N 5.960519 5.166401 6.111254 3.060949 1.347826 7 N 7.639474 5.310052 5.393172 4.404088 2.188708 8 N 2.556190 5.209862 7.475823 2.817030 4.361955 9 N 9.345987 12.642621 13.326369 9.087906 10.155189 10 C 7.238160 5.827331 6.001701 3.996197 2.079849 11 C 6.595556 4.004954 5.040214 3.731845 1.347073 12 C 4.076953 2.994263 5.793739 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402895 2.477227 14 C 2.840363 2.976449 5.885887 2.438192 3.838431 15 C 3.720597 3.835150 5.635428 2.917126 5.022882 16 C 1.736436 4.166702 7.190567 2.964318 4.260393 17 C 1.717912 6.238158 9.566615 5.032127 5.925695 18 C 2.540383 6.273259 8.849636 4.138600 5.333646 19 C 8.191569 11.527634 12.418419 8.057816 9.158778 20 C 3.985553 7.568803 9.580836 4.825055 6.040914 21 C 4.699343 8.633548 10.922375 6.141464 7.026909 22 C 6.073927 9.868248 11.742424 7.031893 7.936910 23 C 6.757824 10.155971 11.355247 6.836149 7.982946 24 C 6.292911 9.274060 10.072415 5.684894 7.129767 25 C 4.976891 7.950941 9.112617 4.546653 6.107119 26 C 5.236909 2.371300 3.619019 2.351410 2.971912 27 C 6.417845 3.623081 2.345834 2.644315 3.585701 28 C 7.574768 4.074994 1.341006 4.030287 4.588525 29 C 7.794422 3.615893 2.347044 4.940280 5.065959 30 C 6.857566 2.344731 3.605647 4.789937 4.649581 31 C 5.537859 1.354906 4.061305 3.675030 3.639861 32 H 8.034088 6.901150 6.642078 4.721641 3.120891 33 H 6.760404 3.395807 4.802948 4.210777 2.135760 34 H 4.205362 4.773923 5.746113 0.972757 3.140723 35 H 2.828369 2.243374 6.199584 3.356156 4.131415 36 H 2.455134 7.140600 10.644109 6.096375 6.852983 37 H 4.420620 8.617419 11.419637 6.632825 7.269960 38 H 6.775505 10.720858 12.782142 8.052007 8.784320 39 H 7.120268 9.737920 9.944881 5.875592 7.462990 40 H 4.914757 7.351038 8.118776 3.696928 5.610886 41 H 6.586723 4.512665 2.588674 2.254840 3.700626 42 H 8.827154 4.507285 2.583996 5.982534 6.027949 43 H 7.275878 2.555011 4.507107 5.755972 5.383195 44 H 4.111745 2.295063 6.112468 3.357627 2.080643 45 H 3.526781 3.830495 6.738976 2.718773 2.043214 46 H 4.207050 4.674924 5.559640 2.566786 5.119152 47 H 3.479376 4.404853 6.604565 3.910221 5.938443 48 H 4.615487 3.536426 4.889415 3.290635 5.219334 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436819 6.405702 0.000000 9 N 9.177458 11.272462 7.630926 0.000000 10 C 1.319218 1.359549 5.720194 9.960084 0.000000 11 C 2.202878 1.318052 5.640466 11.335004 2.086254 12 C 2.428616 3.600622 3.343680 10.006088 3.468297 13 C 3.282239 4.354645 2.974712 10.029501 4.250827 14 C 4.603909 5.853075 2.480029 10.054714 5.700593 15 C 5.696963 6.841716 3.169457 10.357585 6.707050 16 C 4.717205 6.410196 1.300509 8.887024 5.976548 17 C 6.056522 8.053273 2.307886 7.753945 7.374203 18 C 5.254226 7.365543 1.381110 6.861773 6.557973 19 C 8.247700 10.398014 6.490366 1.157463 9.113821 20 C 5.635989 7.865969 2.466337 5.387514 6.860049 21 C 6.546169 8.797805 3.730683 4.830940 7.734430 22 C 7.268095 9.521966 4.876204 3.507834 8.350114 23 C 7.187020 9.399092 5.083942 2.596179 8.171455 24 C 6.365379 8.529377 4.251003 3.510837 7.343833 25 C 5.534589 7.720411 2.869712 4.834514 6.643777 26 C 3.992313 4.266896 4.441663 11.393035 4.587092 27 C 4.337160 4.297058 5.230357 11.618144 4.655454 28 C 5.409013 4.840136 6.579274 12.950014 5.483272 29 C 6.104367 5.325980 7.232531 14.005827 6.175510 30 C 5.864747 5.297527 6.688169 13.827665 6.123243 31 C 4.876346 4.788330 5.350250 12.582656 5.378708 32 H 2.098565 2.150842 6.344193 9.674609 1.080385 33 H 3.230979 2.148501 6.123959 12.272617 3.147721 34 H 3.130886 4.877382 2.023058 8.197000 4.237152 35 H 5.105589 6.117027 3.321581 10.946900 6.145492 36 H 6.932598 8.954722 3.349821 7.703172 8.239656 37 H 6.911674 9.119087 4.066202 5.637297 8.128167 38 H 8.099681 10.338039 5.836169 3.483492 9.153906 39 H 6.624456 8.674244 4.894677 3.489132 7.477857 40 H 5.118998 7.192620 2.519457 5.651796 6.197663 41 H 4.123088 4.345935 5.001586 10.847176 4.440243 42 H 7.042414 6.034610 8.308233 15.017960 6.986526 43 H 6.661949 5.989373 7.432220 14.714608 6.902756 44 H 3.259393 3.979993 4.039782 10.911140 4.128402 45 H 2.504563 4.191965 2.723093 9.139605 3.742410 46 H 5.560758 6.838816 2.974279 9.622574 6.552436 47 H 6.609010 7.846259 3.468893 10.533224 7.683284 48 H 6.028153 6.827838 4.174217 11.317461 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331492 1.550319 0.000000 14 C 4.758567 2.549908 1.560318 0.000000 15 C 5.822710 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956592 2.519848 1.506411 2.483348 17 C 7.213123 4.763318 4.814475 3.913881 4.678574 18 C 6.663065 4.352668 4.273820 3.671170 4.347916 19 C 10.375037 8.932759 8.948897 8.928045 9.261655 20 C 7.379229 5.329551 5.293733 4.938769 5.480227 21 C 8.365611 6.359026 6.528086 6.144452 6.770236 22 C 9.247348 7.439749 7.599396 7.344419 7.884465 23 C 9.247087 7.634399 7.638522 7.541369 7.924484 24 C 8.364094 6.803412 6.618814 6.603727 6.863844 25 C 7.384396 5.606214 5.361138 5.240570 5.552988 26 C 3.205700 2.504700 1.524033 2.531523 3.010245 27 C 3.563771 3.561937 2.535709 3.626289 3.682863 28 C 4.200005 4.691985 3.806509 4.772755 4.695394 29 C 4.524840 5.047553 4.346576 5.123205 5.149161 30 C 4.242794 4.364587 3.842772 4.415540 4.690384 31 C 3.589839 3.090095 2.554055 3.111795 3.649898 32 H 3.129051 4.453272 5.177143 6.603827 7.549702 33 H 1.081621 2.862440 3.524231 4.819368 5.837321 34 H 4.268234 2.617543 1.931585 2.542244 3.114022 35 H 4.899235 2.769262 2.166084 1.093398 2.161027 36 H 8.139330 5.721715 5.872907 4.949941 5.678924 37 H 8.602103 6.501569 6.806659 6.302924 7.046975 38 H 10.085912 8.298519 8.558913 8.276393 8.866773 39 H 8.617479 7.270667 6.970679 7.085671 7.207274 40 H 6.830998 5.126526 4.649509 4.615091 4.773644 41 H 3.850620 3.808928 2.735910 3.877728 3.826515 42 H 5.347983 6.092032 5.429414 6.175790 6.119883 43 H 4.909751 5.041609 4.687472 5.084967 5.407196 44 H 2.750824 1.091679 2.187205 2.820510 4.242218 45 H 3.314890 1.091709 2.179466 2.760031 4.183186 46 H 5.977163 4.191801 2.764451 2.162653 1.091702 47 H 6.787797 4.714124 3.502572 2.171484 1.092275 48 H 5.787796 4.240590 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154307 3.756810 2.486501 3.724372 1.399728 26 C 3.861527 6.237670 5.764882 10.338654 6.787230 27 C 4.890996 7.260244 6.598828 10.626969 7.436419 28 C 6.141498 8.544423 7.948745 11.976809 8.818226 29 C 6.575617 8.973487 8.566964 12.993202 9.585395 30 C 5.852705 8.172982 7.947437 12.766198 9.097031 31 C 4.503403 6.807088 6.584410 11.502314 7.754232 32 H 6.765164 7.987405 7.079931 8.921732 7.171900 33 H 5.695446 7.607663 7.195569 11.282185 8.062646 34 H 2.528595 4.285033 3.268253 7.144377 3.860616 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724065 4.589790 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192731 6.354899 9.899636 7.007738 42 H 7.641418 10.040513 9.645605 14.019818 10.659514 43 H 6.483963 8.708276 8.626725 13.635182 9.850062 44 H 3.354169 5.081539 4.947949 9.821591 6.066609 45 H 2.562936 3.917218 3.497399 8.054359 4.422375 46 H 2.755915 4.794814 4.180322 8.563307 5.076337 47 H 2.696834 4.495062 4.398512 9.429366 5.584016 48 H 3.437351 5.711754 5.402547 10.237544 6.526022 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043973 9.095302 9.064667 7.974349 6.757402 27 C 8.753693 9.675562 9.449547 8.246409 7.150940 28 C 10.135477 11.061966 10.819601 9.598911 8.523080 29 C 10.860857 11.886315 11.773408 10.611640 9.455964 30 C 10.304107 11.426251 11.474097 10.408337 9.168034 31 C 8.939534 10.082262 10.184397 9.166572 7.897619 32 H 7.961469 8.409817 8.122345 7.342230 6.833011 33 H 9.074353 10.042603 10.102578 9.204867 8.143742 34 H 5.179022 6.061212 5.892634 4.777453 3.602353 35 H 6.795758 8.068049 8.396394 7.547401 6.171041 36 H 2.926239 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346645 9.153981 8.794089 7.535910 6.541450 42 H 11.940596 12.956673 12.818199 11.637408 10.501598 43 H 11.006191 12.180328 12.314506 11.298485 10.026347 44 H 7.009811 8.170424 8.493595 7.737338 6.503338 45 H 5.354457 6.448471 6.740281 6.029073 4.845188 46 H 6.433716 7.419208 7.289191 6.132015 4.900378 47 H 6.785126 7.937609 8.078439 7.110135 5.798177 48 H 7.830428 8.931635 8.923146 7.811610 6.529219 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489726 6.288523 7.070884 7.125303 33 H 3.023679 3.474724 3.842830 3.850826 3.438842 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739618 4.020367 4.968545 5.018162 4.061893 36 H 7.288560 8.333956 9.611410 10.006651 9.159542 37 H 8.325744 9.173676 10.536565 11.145120 10.464836 38 H 10.067711 10.692657 12.078854 12.871388 12.364745 39 H 8.216009 8.306838 9.612541 10.720269 10.656634 40 H 5.950256 6.228677 7.581888 8.567268 8.372369 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970373 4.894573 4.944687 4.015153 45 H 3.456324 4.470865 5.686731 6.108038 5.410790 46 H 3.350505 3.703018 4.814128 5.530160 5.300869 47 H 4.011208 4.738129 5.668113 6.001975 5.446019 48 H 2.670070 3.182458 3.949119 4.294570 3.925156 31 32 33 34 35 31 C 0.000000 32 H 6.418154 0.000000 33 H 2.992469 4.162024 0.000000 34 H 4.436631 4.862875 4.853640 0.000000 35 H 2.791646 7.124065 4.752219 3.541857 0.000000 36 H 7.798273 8.806784 8.537942 5.323979 5.198300 37 H 9.082759 8.425498 9.243008 5.706010 6.799970 38 H 11.007773 9.174142 10.884087 7.083645 8.937509 39 H 9.486299 7.381363 9.486304 5.055302 8.092461 40 H 7.157366 6.448713 7.553587 2.814692 5.629189 41 H 3.371398 5.128037 4.042770 3.179069 4.515193 42 H 3.388392 7.834753 4.611961 6.934998 6.025915 43 H 2.133653 7.924422 3.976083 6.558098 4.528854 44 H 2.785121 5.162858 2.717447 3.615223 2.595567 45 H 4.093635 4.587898 3.808334 2.507212 3.089912 46 H 4.294061 7.284417 6.152556 2.665242 3.062199 47 H 4.448210 8.523811 6.767992 3.942091 2.518463 48 H 3.120807 7.771662 5.644174 3.757206 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310832 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957761 4.297554 0.000000 40 H 4.745748 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879637 10.194102 7.491485 5.571810 42 H 11.069002 12.228262 13.945844 11.707580 9.593796 43 H 9.642455 11.080590 13.085188 11.601534 9.275518 44 H 5.970060 7.005057 8.972220 8.267497 6.075622 45 H 4.825240 5.458157 7.269071 6.604350 4.537453 46 H 5.807180 6.869177 8.447683 6.360236 4.012928 47 H 5.387683 6.975025 8.873099 7.526460 5.129216 48 H 6.709979 8.108903 9.924243 8.078607 5.685043 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941255 4.488307 0.000000 45 H 4.550866 7.162900 6.057594 1.779488 0.000000 46 H 3.532094 6.495028 6.137274 4.755938 4.368284 47 H 4.903763 6.924683 6.030562 4.929585 4.843699 48 H 3.521073 5.198987 4.637157 4.447563 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241978454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000008 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000003 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000004415 -0.000002146 2 9 -0.000001239 -0.000001899 -0.000000561 3 9 0.000001897 0.000004380 0.000001560 4 8 0.000000688 0.000001234 0.000000456 5 7 -0.000002927 0.000001073 0.000001420 6 7 -0.000002999 0.000001974 0.000001945 7 7 -0.000004268 0.000003187 0.000002863 8 7 0.000000778 -0.000001322 -0.000001015 9 7 0.000001221 0.000001634 0.000000359 10 6 -0.000003789 0.000003332 0.000002690 11 6 -0.000003351 0.000001949 0.000001966 12 6 -0.000002022 -0.000000379 0.000000411 13 6 0.000000019 0.000000026 0.000000041 14 6 0.000000919 -0.000001640 -0.000001008 15 6 0.000002877 -0.000001195 -0.000001447 16 6 0.000000505 -0.000002237 -0.000001289 17 6 -0.000000023 -0.000003858 -0.000001891 18 6 0.000000444 -0.000002275 -0.000001203 19 6 0.000001197 0.000000947 0.000000269 20 6 0.000000615 -0.000001429 -0.000000874 21 6 -0.000000125 -0.000002250 -0.000001021 22 6 -0.000000057 -0.000001386 -0.000000740 23 6 0.000000954 0.000000139 -0.000000226 24 6 0.000001626 0.000000992 -0.000000105 25 6 0.000001566 0.000000167 -0.000000377 26 6 0.000000223 0.000000640 0.000000242 27 6 0.000001049 0.000002226 0.000000775 28 6 0.000001238 0.000002788 0.000000982 29 6 0.000000545 0.000001858 0.000000714 30 6 -0.000000224 0.000000222 0.000000195 31 6 -0.000000401 -0.000000337 -0.000000068 32 1 -0.000004123 0.000004259 0.000003318 33 1 -0.000003546 0.000001321 0.000001717 34 1 0.000000746 0.000000914 0.000000175 35 1 0.000000334 -0.000002496 -0.000001313 36 1 -0.000000234 -0.000004914 -0.000002315 37 1 -0.000000883 -0.000003449 -0.000001407 38 1 -0.000000554 -0.000002058 -0.000000811 39 1 0.000002406 0.000002189 0.000000349 40 1 0.000002081 0.000000783 -0.000000261 41 1 0.000001513 0.000003054 0.000001048 42 1 0.000000707 0.000002322 0.000000937 43 1 -0.000000770 -0.000000593 -0.000000052 44 1 -0.000002671 -0.000001290 0.000000180 45 1 -0.000002196 -0.000000871 0.000000268 46 1 0.000003469 -0.000000198 -0.000001185 47 1 0.000003552 -0.000002309 -0.000002193 48 1 0.000003148 -0.000000812 -0.000001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000028 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -2.32D-11 DEPred=-3.71D-11 R= 6.24D-01 Trust test= 6.24D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.96143752D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78642 A8 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 -0.00000 0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A13 2.14261 -0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A22 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A25 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A28 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A29 1.88724 -0.00000 0.00000 -0.00000 -0.00000 1.88724 A30 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A31 1.91101 -0.00000 0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 0.00000 0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 -0.00000 -0.00000 1.91496 A34 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89767 -0.00000 0.00000 -0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 0.00000 0.00000 -0.00000 -0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16387 -0.00000 0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A43 2.11193 0.00000 0.00000 0.00000 0.00000 2.11193 A44 2.24474 0.00000 0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 0.00000 0.00000 0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A51 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A52 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09885 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2.12499 A78 2.07842 0.00000 0.00000 0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A82 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 A83 2.14863 -0.00000 0.00000 -0.00000 -0.00000 2.14863 A84 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 0.00000 0.00000 3.14359 D1 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00000 0.00000 0.00000 3.12137 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00000 -0.00000 -0.00000 1.16886 D6 -0.95555 -0.00000 0.00000 -0.00000 -0.00000 -0.95556 D7 -3.05165 -0.00000 0.00000 -0.00000 -0.00000 -3.05165 D8 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 0.00000 0.00000 3.07891 D10 -0.01013 -0.00000 0.00000 -0.00000 -0.00000 -0.01013 D11 3.13684 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.128292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964122 7.929917 6.648874 2 9 0 -2.037570 10.789938 2.893225 3 9 0 2.327135 9.578274 -0.075646 4 8 0 1.106919 8.410597 4.411570 5 7 0 1.141262 11.148669 5.065997 6 7 0 2.166202 10.869308 5.895509 7 7 0 2.746635 12.497967 4.439406 8 7 0 -0.478320 7.356341 6.487917 9 7 0 3.707275 4.247052 12.059644 10 6 0 3.101872 11.703092 5.483606 11 6 0 1.508020 12.114906 4.202005 12 6 0 -0.087012 10.386186 5.128830 13 6 0 -0.047950 9.169277 4.169091 14 6 0 -1.327993 8.296896 4.356261 15 6 0 -1.292881 7.067522 3.438566 16 6 0 -1.457412 7.850998 5.789334 17 6 0 -2.195855 7.247643 8.025642 18 6 0 -0.874419 7.014066 7.765969 19 6 0 2.936635 4.718704 11.336195 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140613 6.390730 10.075610 22 6 0 0.781069 5.827108 10.943559 23 6 0 1.976458 5.303326 10.438316 24 6 0 2.241968 5.350226 9.066008 25 6 0 1.311257 5.912899 8.205221 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161510 9.374756 1.949900 28 6 0 1.245195 9.874593 0.659131 29 6 0 0.256637 10.669357 0.100957 30 6 0 -0.860706 10.970364 0.873274 31 6 0 -0.943756 10.468659 2.161022 32 1 0 4.072722 11.744247 5.955823 33 1 0 0.845898 12.498907 3.437780 34 1 0 1.017190 8.018945 5.297468 35 1 0 -2.197838 8.911697 4.109466 36 1 0 -2.752766 7.038200 8.926560 37 1 0 -1.053534 6.817893 10.477052 38 1 0 0.587997 5.797004 12.009901 39 1 0 3.171683 4.944669 8.683180 40 1 0 1.506372 5.947839 7.139670 41 1 0 1.959980 8.766587 2.354909 42 1 0 0.366801 11.039884 -0.911003 43 1 0 -1.666939 11.587386 0.494310 44 1 0 -0.928737 11.038042 4.887281 45 1 0 -0.183393 10.043591 6.160900 46 1 0 -0.398668 6.477200 3.647650 47 1 0 -2.175088 6.444809 3.602903 48 1 0 -1.273744 7.373826 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225452 4.794528 0.000000 5 N 5.451609 3.867118 5.505354 2.815403 0.000000 6 N 5.960521 5.166402 6.111248 3.060950 1.347826 7 N 7.639474 5.310053 5.393169 4.404093 2.188708 8 N 2.556190 5.209862 7.475822 2.817029 4.361955 9 N 9.345987 12.642621 13.326364 9.087904 10.155188 10 C 7.238161 5.827332 6.001696 3.996200 2.079849 11 C 6.595555 4.004954 5.040213 3.731849 1.347073 12 C 4.076953 2.994265 5.793737 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720597 3.835146 5.635430 2.917127 5.022883 16 C 1.736436 4.166702 7.190568 2.964317 4.260394 17 C 1.717912 6.238158 9.566616 5.032126 5.925694 18 C 2.540383 6.273259 8.849635 4.138598 5.333645 19 C 8.191569 11.527634 12.418414 8.057814 9.158777 20 C 3.985552 7.568803 9.580833 4.825053 6.040913 21 C 4.699343 8.633548 10.922372 6.141461 7.026907 22 C 6.073927 9.868247 11.742421 7.031890 7.936907 23 C 6.757824 10.155971 11.355243 6.836146 7.982945 24 C 6.292910 9.274059 10.072412 5.684892 7.129768 25 C 4.976891 7.950941 9.112614 4.546651 6.107120 26 C 5.236910 2.371300 3.619019 2.351410 2.971912 27 C 6.417846 3.623081 2.345834 2.644315 3.585699 28 C 7.574769 4.074994 1.341005 4.030286 4.588523 29 C 7.794423 3.615893 2.347043 4.940280 5.065957 30 C 6.857567 2.344731 3.605647 4.789937 4.649580 31 C 5.537860 1.354906 4.061304 3.675030 3.639861 32 H 8.034090 6.901151 6.642072 4.721644 3.120891 33 H 6.760403 3.395807 4.802949 4.210781 2.135760 34 H 4.205362 4.773924 5.746112 0.972757 3.140724 35 H 2.828369 2.243373 6.199586 3.356156 4.131414 36 H 2.455134 7.140601 10.644110 6.096374 6.852982 37 H 4.420621 8.617419 11.419634 6.632822 7.269957 38 H 6.775506 10.720857 12.782137 8.052004 8.784317 39 H 7.120267 9.737920 9.944878 5.875590 7.462992 40 H 4.914756 7.351038 8.118774 3.696927 5.610888 41 H 6.586724 4.512665 2.588674 2.254839 3.700623 42 H 8.827155 4.507285 2.583996 5.982534 6.027947 43 H 7.275879 2.555011 4.507107 5.755971 5.383195 44 H 4.111744 2.295066 6.112468 3.357627 2.080643 45 H 3.526781 3.830497 6.738974 2.718773 2.043214 46 H 4.207052 4.674919 5.559639 2.566786 5.119152 47 H 3.479376 4.404849 6.604569 3.910221 5.938444 48 H 4.615487 3.536420 4.889420 3.290637 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405704 0.000000 9 N 9.177459 11.272464 7.630926 0.000000 10 C 1.319218 1.359549 5.720197 9.960086 0.000000 11 C 2.202878 1.318052 5.640468 11.335005 2.086254 12 C 2.428617 3.600622 3.343680 10.006086 3.468298 13 C 3.282239 4.354647 2.974712 10.029499 4.250828 14 C 4.603910 5.853077 2.480029 10.054714 5.700595 15 C 5.696965 6.841718 3.169458 10.357586 6.707052 16 C 4.717208 6.410198 1.300509 8.887024 5.976551 17 C 6.056523 8.053272 2.307886 7.753945 7.374203 18 C 5.254226 7.365543 1.381110 6.861773 6.557975 19 C 8.247701 10.398015 6.490366 1.157463 9.113823 20 C 5.635989 7.865970 2.466337 5.387514 6.860050 21 C 6.546167 8.797803 3.730683 4.830941 7.734429 22 C 7.268094 9.521965 4.876204 3.507835 8.350113 23 C 7.187020 9.399093 5.083942 2.596179 8.171457 24 C 6.365381 8.529380 4.251002 3.510836 7.343837 25 C 5.534591 7.720414 2.869712 4.834514 6.643780 26 C 3.992312 4.266896 4.441662 11.393033 4.587091 27 C 4.337156 4.297058 5.230357 11.618140 4.655452 28 C 5.409008 4.840134 6.579273 12.950010 5.483268 29 C 6.104363 5.325978 7.232530 14.005824 6.175507 30 C 5.864745 5.297526 6.688168 13.827663 6.123241 31 C 4.876346 4.788330 5.350249 12.582654 5.378707 32 H 2.098565 2.150842 6.344196 9.674612 1.080385 33 H 3.230979 2.148501 6.123959 12.272617 3.147721 34 H 3.130887 4.877385 2.023058 8.196997 4.237155 35 H 5.105589 6.117026 3.321581 10.946899 6.145492 36 H 6.932598 8.954720 3.349821 7.703172 8.239656 37 H 6.911672 9.119084 4.066202 5.637298 8.128165 38 H 8.099678 10.338037 5.836169 3.483493 9.153904 39 H 6.624459 8.674249 4.894677 3.489131 7.477863 40 H 5.119001 7.192625 2.519457 5.651795 6.197669 41 H 4.123083 4.345935 5.001585 10.847171 4.440239 42 H 7.042410 6.034608 8.308233 15.017956 6.986522 43 H 6.661948 5.989372 7.432219 14.714606 6.902755 44 H 3.259393 3.979992 4.039781 10.911139 4.128402 45 H 2.504564 4.191965 2.723093 9.139603 3.742411 46 H 5.560760 6.838819 2.974281 9.622576 6.552439 47 H 6.609012 7.846261 3.468893 10.533224 7.683286 48 H 6.028155 6.827841 4.174218 11.317462 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483348 17 C 7.213122 4.763317 4.814474 3.913882 4.678576 18 C 6.663064 4.352666 4.273818 3.671170 4.347918 19 C 10.375037 8.932758 8.948895 8.928044 9.261657 20 C 7.379228 5.329549 5.293731 4.938769 5.480229 21 C 8.365609 6.359023 6.528084 6.144452 6.770238 22 C 9.247346 7.439747 7.599394 7.344419 7.884467 23 C 9.247087 7.634397 7.638520 7.541369 7.924485 24 C 8.364095 6.803411 6.618812 6.603726 6.863845 25 C 7.384398 5.606213 5.361137 5.240570 5.552989 26 C 3.205701 2.504700 1.524033 2.531523 3.010244 27 C 3.563772 3.561936 2.535709 3.626290 3.682864 28 C 4.200005 4.691984 3.806509 4.772756 4.695395 29 C 4.524839 5.047553 4.346576 5.123206 5.149161 30 C 4.242794 4.364588 3.842772 4.415540 4.690381 31 C 3.589839 3.090096 2.554055 3.111795 3.649896 32 H 3.129051 4.453273 5.177144 6.603829 7.549705 33 H 1.081621 2.862440 3.524233 4.819369 5.837322 34 H 4.268237 2.617542 1.931585 2.542245 3.114025 35 H 4.899234 2.769261 2.166084 1.093398 2.161027 36 H 8.139328 5.721713 5.872907 4.949942 5.678926 37 H 8.602099 6.501565 6.806657 6.302924 7.046977 38 H 10.085909 8.298515 8.558911 8.276393 8.866775 39 H 8.617482 7.270667 6.970678 7.085671 7.207275 40 H 6.831002 5.126526 4.649508 4.615090 4.773644 41 H 3.850620 3.808926 2.735909 3.877730 3.826518 42 H 5.347982 6.092032 5.429414 6.175790 6.119882 43 H 4.909750 5.041610 4.687472 5.084966 5.407193 44 H 2.750823 1.091679 2.187204 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183187 46 H 5.977165 4.191801 2.764450 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438718 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338652 6.787228 27 C 4.890996 7.260244 6.598827 10.626966 7.436417 28 C 6.141499 8.544423 7.948744 11.976805 8.818224 29 C 6.575618 8.973487 8.566963 12.993199 9.585393 30 C 5.852705 8.172982 7.947436 12.766196 9.097029 31 C 4.503403 6.807088 6.584410 11.502313 7.754231 32 H 6.765167 7.987406 7.079933 8.921735 7.171902 33 H 5.695446 7.607661 7.195568 11.282185 8.062645 34 H 2.528596 4.285032 3.268252 7.144374 3.860614 35 H 2.120205 4.255057 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724065 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672975 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930735 7.192730 6.354898 9.899632 7.007735 42 H 7.641418 10.040514 9.645605 14.019815 10.659513 43 H 6.483963 8.708276 8.626725 13.635181 9.850061 44 H 3.354168 5.081537 4.947947 9.821590 6.066607 45 H 2.562937 3.917217 3.497397 8.054357 4.422373 46 H 2.755916 4.794818 4.180325 8.563310 5.076341 47 H 2.696833 4.495063 4.398513 9.429366 5.584017 48 H 3.437351 5.711755 5.402549 10.237547 6.526024 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064664 7.974347 6.757400 27 C 8.753690 9.675559 9.449544 8.246406 7.150938 28 C 10.135475 11.061963 10.819598 9.598908 8.523078 29 C 10.860855 11.886313 11.773405 10.611637 9.455962 30 C 10.304105 11.426249 11.474095 10.408335 9.168033 31 C 8.939532 10.082260 10.184395 9.166571 7.897617 32 H 7.961469 8.409818 8.122348 7.342235 6.833015 33 H 9.074350 10.042601 10.102577 9.204869 8.143743 34 H 5.179019 6.061209 5.892631 4.777451 3.602351 35 H 6.795758 8.068048 8.396394 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393736 2.146863 1.083831 41 H 8.346641 9.153976 8.794084 7.535907 6.541447 42 H 11.940593 12.956670 12.818196 11.637406 10.501596 43 H 11.006190 12.180327 12.314504 11.298484 10.026345 44 H 7.009808 8.170421 8.493593 7.737337 6.503337 45 H 5.354454 6.448468 6.740279 6.029072 4.845187 46 H 6.433719 7.419211 7.289194 6.132017 4.900381 47 H 6.785127 7.937610 8.078440 7.110135 5.798177 48 H 7.830430 8.931637 8.923148 7.811612 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559455 5.489723 6.288519 7.070880 7.125301 33 H 3.023681 3.474726 3.842832 3.850827 3.438842 34 H 3.200933 3.614589 5.000958 5.882759 5.640112 35 H 2.739618 4.020369 4.968547 5.018163 4.061893 36 H 7.288560 8.333956 9.611410 10.006651 9.159543 37 H 8.325742 9.173673 10.536562 11.145118 10.464834 38 H 10.067708 10.692653 12.078850 12.871386 12.364743 39 H 8.216008 8.306836 9.612538 10.720266 10.656632 40 H 5.950254 6.228676 7.581887 8.567267 8.372368 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470864 5.686730 6.108037 5.410791 46 H 3.350503 3.703017 4.814126 5.530157 5.300865 47 H 4.011209 4.738131 5.668116 6.001976 5.446019 48 H 2.670071 3.182462 3.949123 4.294570 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862878 4.853642 0.000000 35 H 2.791646 7.124065 4.752218 3.541858 0.000000 36 H 7.798273 8.806784 8.537940 5.323978 5.198300 37 H 9.082757 8.425496 9.243004 5.706007 6.799970 38 H 11.007771 9.174141 10.884084 7.083642 8.937508 39 H 9.486297 7.381370 9.486307 5.055300 8.092461 40 H 7.157365 6.448720 7.553590 2.814692 5.629188 41 H 3.371398 5.128033 4.042772 3.179068 4.515194 42 H 3.388392 7.834748 4.611962 6.934997 6.025916 43 H 2.133653 7.924420 3.976083 6.558098 4.528854 44 H 2.785122 5.162858 2.717446 3.615222 2.595564 45 H 4.093636 4.587898 3.808333 2.507211 3.089911 46 H 4.294057 7.284420 6.152557 2.665246 3.062199 47 H 4.448209 8.523814 6.767993 3.942093 2.518463 48 H 3.120804 7.771665 5.644176 3.757210 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288179 4.957762 4.297555 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879633 10.194098 7.491482 5.571808 42 H 11.069002 12.228260 13.945841 11.707577 9.593794 43 H 9.642456 11.080589 13.085186 11.601532 9.275517 44 H 5.970058 7.005053 8.972217 8.267496 6.075622 45 H 4.825238 5.458153 7.269068 6.604350 4.537453 46 H 5.807184 6.869181 8.447687 6.360238 4.012930 47 H 5.387685 6.975027 8.873100 7.526459 5.129215 48 H 6.709981 8.108905 9.924245 8.078609 5.685044 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488308 0.000000 45 H 4.550864 7.162899 6.057595 1.779488 0.000000 46 H 3.532095 6.495025 6.137269 4.755937 4.368285 47 H 4.903766 6.924684 6.030561 4.929584 4.843700 48 H 3.521080 5.198987 4.637153 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368837 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242136259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000005 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1110 589. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 -0.000004364 -0.000002123 2 9 -0.000001205 -0.000001893 -0.000000537 3 9 0.000001940 0.000004345 0.000001540 4 8 0.000000765 0.000001327 0.000000375 5 7 -0.000002972 0.000001097 0.000001325 6 7 -0.000003011 0.000002013 0.000002081 7 7 -0.000004233 0.000003173 0.000002856 8 7 0.000000904 -0.000001329 -0.000000910 9 7 0.000001257 0.000001641 0.000000469 10 6 -0.000003775 0.000003307 0.000002616 11 6 -0.000003349 0.000001939 0.000001912 12 6 -0.000002077 -0.000000416 0.000000417 13 6 0.000000047 -0.000000050 0.000000046 14 6 0.000000857 -0.000001622 -0.000001021 15 6 0.000002888 -0.000001184 -0.000001490 16 6 0.000000491 -0.000002130 -0.000001306 17 6 0.000000010 -0.000003921 -0.000001994 18 6 0.000000385 -0.000002306 -0.000001117 19 6 0.000001115 0.000000969 0.000000062 20 6 0.000000615 -0.000001431 -0.000000894 21 6 -0.000000141 -0.000002241 -0.000001016 22 6 0.000000009 -0.000001457 -0.000000706 23 6 0.000000918 0.000000165 -0.000000179 24 6 0.000001718 0.000000968 -0.000000032 25 6 0.000001526 0.000000179 -0.000000372 26 6 0.000000179 0.000000660 0.000000282 27 6 0.000001047 0.000002243 0.000000755 28 6 0.000001186 0.000002836 0.000000970 29 6 0.000000522 0.000001823 0.000000767 30 6 -0.000000226 0.000000233 0.000000164 31 6 -0.000000389 -0.000000294 -0.000000079 32 1 -0.000004126 0.000004243 0.000003337 33 1 -0.000003559 0.000001305 0.000001749 34 1 0.000000659 0.000000880 0.000000238 35 1 0.000000340 -0.000002514 -0.000001329 36 1 -0.000000238 -0.000004918 -0.000002339 37 1 -0.000000885 -0.000003470 -0.000001425 38 1 -0.000000559 -0.000002066 -0.000000850 39 1 0.000002390 0.000002222 0.000000356 40 1 0.000002093 0.000000795 -0.000000262 41 1 0.000001514 0.000003027 0.000001035 42 1 0.000000703 0.000002325 0.000000931 43 1 -0.000000748 -0.000000593 -0.000000049 44 1 -0.000002653 -0.000001286 0.000000178 45 1 -0.000002206 -0.000000885 0.000000264 46 1 0.000003504 -0.000000235 -0.000001153 47 1 0.000003550 -0.000002309 -0.000002203 48 1 0.000003140 -0.000000798 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000037 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 4.09D-12 DEPred=-1.13D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.35046968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 -0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 0.00000 0.00000 -0.00000 -0.00000 1.56141 A2 1.87466 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.308534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964127 7.929902 6.648869 2 9 0 -2.037567 10.789947 2.893230 3 9 0 2.327126 9.578265 -0.075651 4 8 0 1.106917 8.410596 4.411569 5 7 0 1.141269 11.148666 5.065996 6 7 0 2.166205 10.869306 5.895513 7 7 0 2.746648 12.497954 4.439403 8 7 0 -0.478320 7.356347 6.487918 9 7 0 3.707279 4.247070 12.059651 10 6 0 3.101879 11.703082 5.483608 11 6 0 1.508033 12.114896 4.202000 12 6 0 -0.087008 10.386186 5.128831 13 6 0 -0.047950 9.169278 4.169091 14 6 0 -1.327995 8.296900 4.356262 15 6 0 -1.292889 7.067528 3.438564 16 6 0 -1.457413 7.850999 5.789335 17 6 0 -2.195860 7.247627 8.025636 18 6 0 -0.874421 7.014062 7.765968 19 6 0 2.936638 4.718717 11.336199 20 6 0 0.109128 6.433436 8.698339 21 6 0 -0.140621 6.390716 10.075608 22 6 0 0.781062 5.827098 10.943559 23 6 0 1.976460 5.303334 10.438319 24 6 0 2.241978 5.350247 9.066013 25 6 0 1.311265 5.912916 8.205224 26 6 0 0.046131 9.669477 2.732558 27 6 0 1.161505 9.374752 1.949898 28 6 0 1.245189 9.874589 0.659128 29 6 0 0.256633 10.669358 0.100957 30 6 0 -0.860707 10.970369 0.873276 31 6 0 -0.943755 10.468664 2.161025 32 1 0 4.072728 11.744237 5.955827 33 1 0 0.845914 12.498895 3.437771 34 1 0 1.017189 8.018946 5.297467 35 1 0 -2.197839 8.911704 4.109471 36 1 0 -2.752773 7.038175 8.926551 37 1 0 -1.053550 6.817865 10.477047 38 1 0 0.587984 5.796984 12.009899 39 1 0 3.171699 4.944704 8.683187 40 1 0 1.506387 5.947866 7.139675 41 1 0 1.959974 8.766579 2.354904 42 1 0 0.366796 11.039884 -0.911003 43 1 0 -1.666938 11.587395 0.494315 44 1 0 -0.928732 11.038045 4.887284 45 1 0 -0.183389 10.043591 6.160901 46 1 0 -0.398676 6.477204 3.647643 47 1 0 -2.175096 6.444816 3.602903 48 1 0 -1.273756 7.373834 2.390222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810737 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670115 4.225452 4.794529 0.000000 5 N 5.451623 3.867116 5.505357 2.815401 0.000000 6 N 5.960532 5.166401 6.111259 3.060953 1.347826 7 N 7.639489 5.310052 5.393171 4.404087 2.188708 8 N 2.556190 5.209861 7.475820 2.817028 4.361950 9 N 9.345987 12.642618 13.326366 9.087904 10.155178 10 C 7.238173 5.827331 6.001704 3.996199 2.079849 11 C 6.595571 4.004953 5.040210 3.731843 1.347073 12 C 4.076967 2.994264 5.793739 2.417205 1.447062 13 C 4.023610 2.865827 4.881198 1.402895 2.477227 14 C 2.840362 2.976448 5.885887 2.438193 3.838431 15 C 3.720589 3.835146 5.635425 2.917129 5.022882 16 C 1.736436 4.166703 7.190566 2.964317 4.260395 17 C 1.717912 6.238163 9.566615 5.032128 5.925706 18 C 2.540383 6.273261 8.849635 4.138599 5.333648 19 C 8.191569 11.527631 12.418415 8.057813 9.158768 20 C 3.985553 7.568803 9.580833 4.825054 6.040912 21 C 4.699343 8.633551 10.922377 6.141466 7.026915 22 C 6.073927 9.868249 11.742425 7.031894 7.936912 23 C 6.757824 10.155969 11.355244 6.836146 7.982938 24 C 6.292911 9.274055 10.072408 5.684888 7.129751 25 C 4.976892 7.950937 9.112610 4.546645 6.107104 26 C 5.236914 2.371300 3.619019 2.351410 2.971912 27 C 6.417847 3.623081 2.345834 2.644315 3.585700 28 C 7.574770 4.074994 1.341005 4.030286 4.588525 29 C 7.794425 3.615893 2.347044 4.940280 5.065958 30 C 6.857571 2.344731 3.605647 4.789937 4.649580 31 C 5.537865 1.354906 4.061305 3.675030 3.639860 32 H 8.034101 6.901151 6.642085 4.721645 3.120891 33 H 6.760418 3.395805 4.802937 4.210771 2.135760 34 H 4.205365 4.773923 5.746113 0.972757 3.140720 35 H 2.828369 2.243374 6.199585 3.356156 4.131413 36 H 2.455134 7.140607 10.644109 6.096377 6.852997 37 H 4.420620 8.617425 11.419642 6.632830 7.269975 38 H 6.775505 10.720861 12.782145 8.052011 8.784327 39 H 7.120269 9.737912 9.944871 5.875582 7.462966 40 H 4.914758 7.351031 8.118765 3.696915 5.610862 41 H 6.586724 4.512665 2.588674 2.254839 3.700626 42 H 8.827157 4.507285 2.583996 5.982534 6.027949 43 H 7.275884 2.555011 4.507107 5.755971 5.383194 44 H 4.111759 2.295064 6.112470 3.357627 2.080643 45 H 3.526797 3.830496 6.738976 2.718772 2.043214 46 H 4.207045 4.674918 5.559631 2.566788 5.119151 47 H 3.479362 4.404851 6.604564 3.910223 5.938444 48 H 4.615478 3.536418 4.889417 3.290642 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436816 6.405697 0.000000 9 N 9.177446 11.272448 7.630927 0.000000 10 C 1.319218 1.359549 5.720190 9.960069 0.000000 11 C 2.202878 1.318052 5.640462 11.334992 2.086254 12 C 2.428616 3.600623 3.343676 10.006080 3.468297 13 C 3.282242 4.354645 2.974710 10.029498 4.250829 14 C 4.603912 5.853075 2.480029 10.054716 5.700595 15 C 5.696968 6.841715 3.169464 10.357597 6.707053 16 C 4.717209 6.410198 1.300509 8.887025 5.976551 17 C 6.056533 8.053284 2.307886 7.753945 7.374214 18 C 5.254228 7.365545 1.381111 6.861773 6.557976 19 C 8.247689 10.398001 6.490366 1.157463 9.113808 20 C 5.635986 7.865966 2.466337 5.387514 6.860046 21 C 6.546175 8.797812 3.730684 4.830940 7.734437 22 C 7.268098 9.521969 4.876205 3.507834 8.350116 23 C 7.187011 9.399082 5.083942 2.596179 8.171445 24 C 6.365361 8.529356 4.251003 3.510837 7.343812 25 C 5.534572 7.720392 2.869712 4.834515 6.643758 26 C 3.992316 4.266895 4.441661 11.393032 4.587093 27 C 4.337164 4.297057 5.230355 11.618141 4.655457 28 C 5.409017 4.840135 6.579272 12.950011 5.483274 29 C 6.104370 5.325979 7.232529 14.005824 6.175512 30 C 5.864748 5.297526 6.688167 13.827662 6.123244 31 C 4.876348 4.788330 5.350248 12.582653 5.378708 32 H 2.098564 2.150842 6.344189 9.674592 1.080385 33 H 3.230979 2.148501 6.123953 12.272606 3.147721 34 H 3.130887 4.877378 2.023057 8.196997 4.237151 35 H 5.105588 6.117025 3.321580 10.946899 6.145491 36 H 6.932611 8.954737 3.349821 7.703172 8.239670 37 H 6.911689 9.119104 4.066203 5.637297 8.128184 38 H 8.099688 10.338048 5.836170 3.483491 9.153914 39 H 6.624429 8.674213 4.894678 3.489133 7.477825 40 H 5.118972 7.192591 2.519457 5.651796 6.197634 41 H 4.123094 4.345935 5.001584 10.847173 4.440247 42 H 7.042417 6.034609 8.308231 15.017957 6.986528 43 H 6.661950 5.989372 7.432218 14.714605 6.902757 44 H 3.259392 3.979994 4.039778 10.911132 4.128402 45 H 2.504561 4.191965 2.723087 9.139596 3.742409 46 H 5.560764 6.838814 2.974290 9.622591 6.552439 47 H 6.609014 7.846258 3.468898 10.533234 7.683286 48 H 6.028161 6.827840 4.174223 11.317474 6.888948 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331491 1.550320 0.000000 14 C 4.758566 2.549908 1.560318 0.000000 15 C 5.822708 3.914670 2.549686 1.534522 0.000000 16 C 5.430867 2.956594 2.519848 1.506411 2.483348 17 C 7.213135 4.763327 4.814478 3.913881 4.678570 18 C 6.663067 4.352670 4.273820 3.671171 4.347919 19 C 10.375026 8.932752 8.948894 8.928046 9.261666 20 C 7.379226 5.329549 5.293731 4.938770 5.480233 21 C 8.365618 6.359030 6.528089 6.144454 6.770240 22 C 9.247351 7.439751 7.599397 7.344421 7.884471 23 C 9.247079 7.634393 7.638519 7.541371 7.924493 24 C 8.364076 6.803401 6.618807 6.603728 6.863856 25 C 7.384380 5.606203 5.361132 5.240571 5.552999 26 C 3.205697 2.504700 1.524033 2.531523 3.010243 27 C 3.563767 3.561938 2.535709 3.626289 3.682861 28 C 4.200001 4.691985 3.806509 4.772754 4.695391 29 C 4.524836 5.047553 4.346576 5.123205 5.149157 30 C 4.242791 4.364588 3.842772 4.415540 4.690379 31 C 3.589836 3.090095 2.554055 3.111795 3.649894 32 H 3.129051 4.453272 5.177145 6.603829 7.549707 33 H 1.081621 2.862441 3.524226 4.819365 5.837314 34 H 4.268229 2.617540 1.931585 2.542246 3.114029 35 H 4.899233 2.769260 2.166084 1.093398 2.161027 36 H 8.139345 5.721726 5.872911 4.949941 5.678919 37 H 8.602119 6.501580 6.806665 6.302926 7.046975 38 H 10.085920 8.298523 8.558916 8.276394 8.866777 39 H 8.617452 7.270650 6.970670 7.085672 7.207288 40 H 6.830973 5.126508 4.649498 4.615091 4.773658 41 H 3.850615 3.808928 2.735909 3.877728 3.826514 42 H 5.347979 6.092032 5.429414 6.175789 6.119878 43 H 4.909749 5.041609 4.687472 5.084966 5.407192 44 H 2.750826 1.091679 2.187205 2.820509 4.242217 45 H 3.314891 1.091709 2.179466 2.760032 4.183188 46 H 5.977158 4.191801 2.764449 2.162653 1.091702 47 H 6.787795 4.714124 3.502572 2.171484 1.092275 48 H 5.787794 4.240591 2.809020 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595252 2.535430 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937291 3.764351 2.456650 2.420234 25 C 4.154307 3.756811 2.486501 3.724373 1.399728 26 C 3.861527 6.237672 5.764882 10.338651 6.787229 27 C 4.890995 7.260245 6.598828 10.626966 7.436417 28 C 6.141498 8.544424 7.948745 11.976805 8.818225 29 C 6.575617 8.973489 8.566964 12.993199 9.585393 30 C 5.852705 8.172986 7.947437 12.766195 9.097030 31 C 4.503404 6.807092 6.584411 11.502311 7.754231 32 H 6.765167 7.987415 7.079933 8.921717 7.171897 33 H 5.695446 7.607674 7.195571 11.282175 8.062644 34 H 2.528596 4.285034 3.268253 7.144374 3.860615 35 H 2.120205 4.255056 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738427 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772193 4.022553 2.682771 4.600787 2.148847 41 H 4.930734 7.192730 6.354898 9.899633 7.007736 42 H 7.641417 10.040515 9.645605 14.019815 10.659513 43 H 6.483964 8.708280 8.626726 13.635179 9.850062 44 H 3.354170 5.081548 4.947951 9.821584 6.066607 45 H 2.562939 3.917230 3.497401 8.054350 4.422372 46 H 2.755918 4.794814 4.180329 8.563323 5.076348 47 H 2.696832 4.495053 4.398512 9.429375 5.584020 48 H 3.437351 5.711750 5.402550 10.237557 6.526029 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043975 9.095303 9.064664 7.974343 6.757396 27 C 8.753695 9.675563 9.449544 8.246402 7.150933 28 C 10.135479 11.061967 10.819598 9.598905 8.523074 29 C 10.860859 11.886316 11.773405 10.611633 9.455958 30 C 10.304109 11.426252 11.474095 10.408331 9.168029 31 C 8.939536 10.082263 10.184394 9.166566 7.897613 32 H 7.961476 8.409819 8.122334 7.342207 6.832991 33 H 9.074358 10.042606 10.102569 9.204850 8.143726 34 H 5.179024 6.061213 5.892631 4.777446 3.602345 35 H 6.795758 8.068048 8.396394 7.547401 6.171040 36 H 2.926239 4.245352 5.259350 5.274096 4.278192 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346646 9.153981 8.794085 7.535903 6.541442 42 H 11.940597 12.956674 12.818196 11.637402 10.501592 43 H 11.006194 12.180329 12.314503 11.298480 10.026342 44 H 7.009814 8.170424 8.493588 7.737326 6.503327 45 H 5.354461 6.448472 6.740273 6.029059 4.845175 46 H 6.433725 7.419219 7.289206 6.132032 4.900395 47 H 6.785125 7.937611 8.078447 7.110147 5.798189 48 H 7.830433 8.931642 8.923157 7.811624 6.529232 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559458 5.489731 6.288528 7.070888 7.125305 33 H 3.023671 3.474714 3.842820 3.850817 3.438834 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018163 4.061894 36 H 7.288564 8.333958 9.611411 10.006654 9.159547 37 H 8.325750 9.173681 10.536570 11.145126 10.464841 38 H 10.067714 10.692660 12.078857 12.871391 12.364747 39 H 8.216000 8.306828 9.612531 10.720259 10.656625 40 H 5.950246 6.228666 7.581878 8.567259 8.372361 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970374 4.894575 4.944688 4.015154 45 H 3.456324 4.470865 5.686730 6.108038 5.410790 46 H 3.350499 3.703011 4.814119 5.530151 5.300860 47 H 4.011208 4.738128 5.668113 6.001973 5.446018 48 H 2.670070 3.182461 3.949119 4.294567 3.925150 31 32 33 34 35 31 C 0.000000 32 H 6.418155 0.000000 33 H 2.992463 4.162024 0.000000 34 H 4.436631 4.862875 4.853633 0.000000 35 H 2.791647 7.124064 4.752216 3.541858 0.000000 36 H 7.798278 8.806797 8.537957 5.323981 5.198300 37 H 9.082765 8.425515 9.243023 5.706015 6.799970 38 H 11.007776 9.174151 10.884094 7.083648 8.937508 39 H 9.486290 7.381328 9.486279 5.055292 8.092461 40 H 7.157357 6.448684 7.553562 2.814679 5.629188 41 H 3.371398 5.128043 4.042761 3.179069 4.515193 42 H 3.388391 7.834756 4.611953 6.934997 6.025916 43 H 2.133653 7.924423 3.976078 6.558098 4.528856 44 H 2.785122 5.162858 2.717451 3.615221 2.595564 45 H 4.093635 4.587895 3.808335 2.507208 3.089910 46 H 4.294054 7.284422 6.152546 2.665251 3.062199 47 H 4.448209 8.523815 6.767987 3.942095 2.518464 48 H 3.120802 7.771670 5.644166 3.757216 2.484912 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712563 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879641 10.194105 7.491474 5.571797 42 H 11.069004 12.228268 13.945846 11.707570 9.593786 43 H 9.642460 11.080596 13.085190 11.601526 9.275511 44 H 5.970072 7.005066 8.972223 8.267480 6.075606 45 H 4.825254 5.458169 7.269076 6.604332 4.537433 46 H 5.807179 6.869183 8.447693 6.360255 4.012948 47 H 5.387672 6.975019 8.873098 7.526476 5.129233 48 H 6.709974 8.108905 9.924248 8.078623 5.685058 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462860 5.941256 4.488308 0.000000 45 H 4.550865 7.162900 6.057594 1.779488 0.000000 46 H 3.532087 6.495018 6.137265 4.755937 4.368287 47 H 4.903762 6.924681 6.030561 4.929585 4.843700 48 H 3.521078 5.198983 4.637149 4.447561 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368836 0.0723253 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241542507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3590 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3230 385. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 -0.000004324 -0.000002139 2 9 -0.000001206 -0.000001887 -0.000000577 3 9 0.000001994 0.000004388 0.000001509 4 8 0.000000691 0.000001196 0.000000506 5 7 -0.000002846 0.000001159 0.000001484 6 7 -0.000002975 0.000001938 0.000001555 7 7 -0.000003931 0.000003170 0.000002710 8 7 0.000000647 -0.000001445 -0.000000805 9 7 0.000001233 0.000001624 0.000000311 10 6 -0.000003801 0.000003369 0.000003092 11 6 -0.000003969 0.000001716 0.000002180 12 6 -0.000001850 -0.000000413 0.000000381 13 6 -0.000000141 0.000000188 0.000000013 14 6 0.000001084 -0.000001562 -0.000001082 15 6 0.000002882 -0.000001190 -0.000001408 16 6 0.000000677 -0.000002396 -0.000001158 17 6 0.000000079 -0.000003900 -0.000001796 18 6 0.000000594 -0.000002216 -0.000001500 19 6 0.000001171 0.000000940 0.000000328 20 6 0.000000600 -0.000001430 -0.000000869 21 6 -0.000000131 -0.000002195 -0.000001172 22 6 0.000000028 -0.000001393 -0.000000733 23 6 0.000000968 0.000000150 -0.000000263 24 6 0.000001554 0.000000994 -0.000000105 25 6 0.000001454 0.000000168 -0.000000366 26 6 0.000000267 0.000000610 0.000000134 27 6 0.000001023 0.000002224 0.000000827 28 6 0.000001106 0.000002762 0.000001120 29 6 0.000000653 0.000001870 0.000000622 30 6 -0.000000280 0.000000211 0.000000242 31 6 -0.000000405 -0.000000413 0.000000013 32 1 -0.000004060 0.000004280 0.000003317 33 1 -0.000003521 0.000001408 0.000001683 34 1 0.000000717 0.000000893 0.000000136 35 1 0.000000292 -0.000002500 -0.000001359 36 1 -0.000000260 -0.000004892 -0.000002289 37 1 -0.000000872 -0.000003415 -0.000001398 38 1 -0.000000540 -0.000002037 -0.000000792 39 1 0.000002376 0.000002170 0.000000366 40 1 0.000002062 0.000000764 -0.000000202 41 1 0.000001481 0.000003107 0.000001012 42 1 0.000000704 0.000002339 0.000000914 43 1 -0.000000799 -0.000000584 -0.000000066 44 1 -0.000002679 -0.000001293 0.000000133 45 1 -0.000002218 -0.000000818 0.000000232 46 1 0.000003461 -0.000000185 -0.000001172 47 1 0.000003539 -0.000002325 -0.000002207 48 1 0.000003161 -0.000000823 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000082 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 2.27D-12 DEPred=-5.31D-12 R=-4.28D-01 Trust test=-4.28D-01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.31255401D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 -0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 0.00000 0.00000 1.87466 A3 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 0.00000 0.00000 1.78871 A7 1.78642 0.00000 0.00000 0.00000 0.00000 1.78643 A8 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 0.00000 -0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 0.00000 0.00000 2.14261 A14 2.21348 -0.00000 0.00000 -0.00000 -0.00000 2.21348 A15 1.94479 0.00000 0.00000 0.00000 0.00000 1.94479 A16 1.90734 -0.00000 0.00000 -0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92959 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91893 A20 1.90550 0.00000 0.00000 -0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 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-0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D105 -0.02408 -0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 -0.00000 0.00000 0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D109 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D110 0.00226 -0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D112 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 0.00000 -0.00000 -0.00000 -0.01032 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.387564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964111 7.929947 6.648883 2 9 0 -2.037575 10.789925 2.893217 3 9 0 2.327146 9.578284 -0.075640 4 8 0 1.106923 8.410603 4.411574 5 7 0 1.141251 11.148678 5.065997 6 7 0 2.166196 10.869317 5.895503 7 7 0 2.746614 12.497988 4.439410 8 7 0 -0.478319 7.356333 6.487914 9 7 0 3.707266 4.247018 12.059633 10 6 0 3.101859 11.703110 5.483605 11 6 0 1.508000 12.114924 4.202013 12 6 0 -0.087019 10.386187 5.128828 13 6 0 -0.047948 9.169278 4.169090 14 6 0 -1.327987 8.296890 4.356260 15 6 0 -1.292864 7.067512 3.438571 16 6 0 -1.457408 7.850999 5.789335 17 6 0 -2.195846 7.247673 8.025652 18 6 0 -0.874415 7.014073 7.765972 19 6 0 2.936627 4.718678 11.336188 20 6 0 0.109129 6.433436 8.698340 21 6 0 -0.140600 6.390749 10.075613 22 6 0 0.781079 5.827119 10.943560 23 6 0 1.976453 5.303309 10.438312 24 6 0 2.241952 5.350189 9.066001 25 6 0 1.311243 5.912871 8.205216 26 6 0 0.046135 9.669475 2.732556 27 6 0 1.161517 9.374761 1.949903 28 6 0 1.245201 9.874596 0.659132 29 6 0 0.256640 10.669354 0.100955 30 6 0 -0.860707 10.970354 0.873268 31 6 0 -0.943757 10.468650 2.161017 32 1 0 4.072711 11.744267 5.955818 33 1 0 0.845873 12.498928 3.437792 34 1 0 1.017193 8.018948 5.297470 35 1 0 -2.197834 8.911685 4.109458 36 1 0 -2.752754 7.038245 8.926575 37 1 0 -1.053510 6.817934 10.477058 38 1 0 0.588016 5.797031 12.009904 39 1 0 3.171655 4.944610 8.683169 40 1 0 1.506349 5.947796 7.139663 41 1 0 1.959990 8.766598 2.354914 42 1 0 0.366805 11.039880 -0.911005 43 1 0 -1.666943 11.587371 0.494302 44 1 0 -0.928747 11.038038 4.887274 45 1 0 -0.183402 10.043594 6.160898 46 1 0 -0.398650 6.477195 3.647664 47 1 0 -2.175069 6.444797 3.602905 48 1 0 -1.273720 7.373810 2.390227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810714 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670107 4.225453 4.794529 0.000000 5 N 5.451582 3.867119 5.505354 2.815405 0.000000 6 N 5.960497 5.166402 6.111238 3.060944 1.347826 7 N 7.639447 5.310052 5.393172 4.404098 2.188708 8 N 2.556190 5.209865 7.475825 2.817032 4.361965 9 N 9.345986 12.642627 13.326365 9.087906 10.155210 10 C 7.238136 5.827331 6.001689 3.996200 2.079850 11 C 6.595527 4.004955 5.040224 3.731859 1.347073 12 C 4.076928 2.994266 5.793737 2.417205 1.447061 13 C 4.023595 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885890 2.438191 3.838432 15 C 3.720613 3.835149 5.635435 2.917123 5.022883 16 C 1.736436 4.166699 7.190570 2.964317 4.260391 17 C 1.717912 6.238148 9.566616 5.032122 5.925673 18 C 2.540382 6.273256 8.849636 4.138597 5.333641 19 C 8.191568 11.527641 12.418416 8.057817 9.158798 20 C 3.985552 7.568804 9.580835 4.825054 6.040918 21 C 4.699343 8.633544 10.922367 6.141455 7.026897 22 C 6.073927 9.868246 11.742416 7.031885 7.936905 23 C 6.757823 10.155976 11.355245 6.836149 7.982961 24 C 6.292909 9.274068 10.072420 5.684902 7.129800 25 C 4.976889 7.950948 9.112623 4.546662 6.107149 26 C 5.236903 2.371300 3.619019 2.351410 2.971913 27 C 6.417843 3.623081 2.345834 2.644315 3.585699 28 C 7.574766 4.074994 1.341006 4.030287 4.588524 29 C 7.794418 3.615894 2.347043 4.940281 5.065958 30 C 6.857559 2.344731 3.605647 4.789938 4.649582 31 C 5.537850 1.354906 4.061304 3.675031 3.639863 32 H 8.034067 6.901151 6.642060 4.721641 3.120892 33 H 6.760375 3.395810 4.802972 4.210796 2.135761 34 H 4.205356 4.773924 5.746113 0.972757 3.140729 35 H 2.828368 2.243371 6.199585 3.356155 4.131416 36 H 2.455135 7.140588 10.644109 6.096369 6.852955 37 H 4.420622 8.617409 11.419624 6.632810 7.269931 38 H 6.775506 10.720854 12.782129 8.051996 8.784306 39 H 7.120266 9.737933 9.944892 5.875607 7.463038 40 H 4.914754 7.351049 8.118790 3.696949 5.610933 41 H 6.586723 4.512665 2.588674 2.254840 3.700623 42 H 8.827151 4.507285 2.583996 5.982535 6.027949 43 H 7.275868 2.555010 4.507107 5.755972 5.383196 44 H 4.111715 2.295065 6.112466 3.357627 2.080642 45 H 3.526751 3.830497 6.738975 2.718775 2.043214 46 H 4.207065 4.674924 5.559650 2.566783 5.119152 47 H 3.479402 4.404850 6.604572 3.910219 5.938444 48 H 4.615502 3.536427 4.889421 3.290630 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436831 6.405715 0.000000 9 N 9.177485 11.272496 7.630925 0.000000 10 C 1.319218 1.359549 5.720208 9.960119 0.000000 11 C 2.202878 1.318052 5.640479 11.335031 2.086254 12 C 2.428617 3.600622 3.343688 10.006101 3.468298 13 C 3.282235 4.354648 2.974716 10.029504 4.250827 14 C 4.603907 5.853077 2.480027 10.054710 5.700594 15 C 5.696958 6.841720 3.169447 10.357567 6.707050 16 C 4.717204 6.410196 1.300509 8.887023 5.976549 17 C 6.056504 8.053251 2.307887 7.753946 7.374184 18 C 5.254224 7.365541 1.381110 6.861773 6.557973 19 C 8.247725 10.398044 6.490365 1.157463 9.113853 20 C 5.635996 7.865977 2.466336 5.387514 6.860059 21 C 6.546158 8.797793 3.730682 4.830942 7.734420 22 C 7.268093 9.521963 4.876203 3.507836 8.350113 23 C 7.187041 9.399116 5.083941 2.596179 8.171481 24 C 6.365419 8.529423 4.251002 3.510836 7.343881 25 C 5.534625 7.720450 2.869711 4.834514 6.643819 26 C 3.992307 4.266899 4.441666 11.393037 4.587089 27 C 4.337147 4.297061 5.230360 11.618143 4.655447 28 C 5.409000 4.840137 6.579276 12.950012 5.483263 29 C 6.104358 5.325981 7.232533 14.005828 6.175504 30 C 5.864742 5.297528 6.688171 13.827668 6.123240 31 C 4.876343 4.788332 5.350251 12.582660 5.378706 32 H 2.098565 2.150842 6.344207 9.674650 1.080385 33 H 3.230980 2.148501 6.123971 12.272642 3.147721 34 H 3.130887 4.877393 2.023061 8.197000 4.237160 35 H 5.105589 6.117026 3.321582 10.946900 6.145492 36 H 6.932573 8.954691 3.349821 7.703172 8.239629 37 H 6.911646 9.119054 4.066200 5.637299 8.128136 38 H 8.099668 10.338024 5.836168 3.483494 9.153892 39 H 6.624513 8.674311 4.894677 3.489130 7.477927 40 H 5.119052 7.192680 2.519457 5.651795 6.197726 41 H 4.123071 4.345938 5.001589 10.847173 4.440233 42 H 7.042405 6.034610 8.308235 15.017960 6.986518 43 H 6.661947 5.989374 7.432221 14.714612 6.902754 44 H 3.259396 3.979989 4.039788 10.911155 4.128403 45 H 2.504568 4.191965 2.723103 9.139621 3.742413 46 H 5.560751 6.838823 2.974265 9.622550 6.552436 47 H 6.609006 7.846263 3.468882 10.533203 7.683284 48 H 6.028146 6.827843 4.174208 11.317441 6.888941 11 12 13 14 15 11 C 0.000000 12 C 2.528161 0.000000 13 C 3.331499 1.550319 0.000000 14 C 4.758571 2.549907 1.560318 0.000000 15 C 5.822718 3.914669 2.549685 1.534522 0.000000 16 C 5.430864 2.956588 2.519847 1.506411 2.483348 17 C 7.213100 4.763298 4.814467 3.913882 4.678584 18 C 6.663061 4.352663 4.273817 3.671169 4.347914 19 C 10.375061 8.932772 8.948900 8.928042 9.261640 20 C 7.379234 5.329552 5.293732 4.938767 5.480219 21 C 8.365598 6.359016 6.528079 6.144450 6.770232 22 C 9.247343 7.439745 7.599391 7.344416 7.884457 23 C 9.247106 7.634408 7.638524 7.541367 7.924469 24 C 8.364132 6.803433 6.618822 6.603724 6.863824 25 C 7.384430 5.606234 5.361147 5.240568 5.552970 26 C 3.205709 2.504700 1.524034 2.531524 3.010247 27 C 3.563782 3.561936 2.535709 3.626291 3.682868 28 C 4.200016 4.691984 3.806510 4.772756 4.695400 29 C 4.524848 5.047553 4.346577 5.123207 5.149166 30 C 4.242800 4.364589 3.842772 4.415540 4.690386 31 C 3.589845 3.090097 2.554055 3.111794 3.649899 32 H 3.129051 4.453273 5.177141 6.603827 7.549699 33 H 1.081621 2.862440 3.524242 4.819375 5.837335 34 H 4.268247 2.617545 1.931586 2.542242 3.114016 35 H 4.899236 2.769262 2.166084 1.093398 2.161026 36 H 8.139298 5.721691 5.872898 4.949943 5.678937 37 H 8.602071 6.501546 6.806646 6.302921 7.046976 38 H 10.085896 8.298508 8.558905 8.276390 8.866768 39 H 8.617535 7.270699 6.970694 7.085669 7.207250 40 H 6.831051 5.126558 4.649526 4.615088 4.773619 41 H 3.850630 3.808925 2.735910 3.877731 3.826521 42 H 5.347990 6.092032 5.429415 6.175791 6.119887 43 H 4.909755 5.041610 4.687472 5.084965 5.407197 44 H 2.750818 1.091680 2.187203 2.820508 4.242217 45 H 3.314888 1.091709 2.179467 2.760031 4.183185 46 H 5.977173 4.191799 2.764451 2.162653 1.091702 47 H 6.787803 4.714123 3.502572 2.171484 1.092275 48 H 5.787805 4.240591 2.809017 2.172627 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595251 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455441 2.420775 23 C 6.316258 5.197072 4.265626 1.438718 2.791342 24 C 5.538579 4.937289 3.764349 2.456650 2.420234 25 C 4.154305 3.756809 2.486500 3.724373 1.399727 26 C 3.861527 6.237665 5.764880 10.338656 6.787230 27 C 4.890997 7.260242 6.598828 10.626969 7.436418 28 C 6.141500 8.544421 7.948744 11.976808 8.818225 29 C 6.575618 8.973484 8.566963 12.993204 9.585394 30 C 5.852704 8.172976 7.947434 12.766201 9.097030 31 C 4.503401 6.807081 6.584408 11.502318 7.754231 32 H 6.765165 7.987388 7.079932 8.921769 7.171912 33 H 5.695446 7.607640 7.195566 11.282208 8.062651 34 H 2.528594 4.285028 3.268250 7.144378 3.860615 35 H 2.120206 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738430 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670714 3.405995 39 H 6.184626 5.877627 4.636228 2.672974 3.405275 40 H 3.772191 4.022550 2.682769 4.600787 2.148847 41 H 4.930738 7.192730 6.354899 9.899634 7.007737 42 H 7.641418 10.040510 9.645604 14.019819 10.659514 43 H 6.483961 8.708269 8.626722 13.635186 9.850061 44 H 3.354164 5.081518 4.947944 9.821605 6.066611 45 H 2.562933 3.917194 3.497393 8.054374 4.422378 46 H 2.755914 4.794823 4.180317 8.563285 5.076325 47 H 2.696835 4.495079 4.398512 9.429347 5.584008 48 H 3.437352 5.711763 5.402545 10.237527 6.526014 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398544 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043966 9.095297 9.064668 7.974356 6.757409 27 C 8.753685 9.675555 9.449546 8.246415 7.150947 28 C 10.135470 11.061959 10.819600 9.598917 8.523087 29 C 10.860850 11.886310 11.773408 10.611646 9.455970 30 C 10.304101 11.426246 11.474099 10.408343 9.168041 31 C 8.939528 10.082258 10.184399 9.166579 7.897625 32 H 7.961460 8.409818 8.122376 7.342284 6.833057 33 H 9.074340 10.042598 10.102595 9.204903 8.143774 34 H 5.179013 6.061204 5.892634 4.777461 3.602363 35 H 6.795758 8.068049 8.396395 7.547401 6.171041 36 H 2.926241 4.245354 5.259349 5.274093 4.278189 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151070 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346636 9.153972 8.794087 7.535916 6.541457 42 H 11.940589 12.956667 12.818199 11.637414 10.501604 43 H 11.006186 12.180324 12.314508 11.298492 10.026352 44 H 7.009803 8.170421 8.493605 7.737358 6.503356 45 H 5.354447 6.448468 6.740293 6.029097 4.845211 46 H 6.433707 7.419195 7.289171 6.131989 4.900355 47 H 6.785126 7.937604 8.078423 7.110109 5.798154 48 H 7.830423 8.931627 8.923131 7.811590 6.529202 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431745 1.385805 0.000000 30 C 2.443686 2.791854 2.383566 1.391235 0.000000 31 C 1.394713 2.381877 2.720312 2.392717 1.384522 32 H 5.559450 5.489714 6.288510 7.070874 7.125298 33 H 3.023697 3.474747 3.842855 3.850847 3.438857 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018161 4.061891 36 H 7.288554 8.333953 9.611407 10.006647 9.159535 37 H 8.325732 9.173662 10.536552 11.145109 10.464824 38 H 10.067702 10.692646 12.078843 12.871379 12.364737 39 H 8.216022 8.306851 9.612552 10.720280 10.656645 40 H 5.950270 6.228692 7.581902 8.567281 8.372381 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166853 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732429 3.970371 4.894571 4.944686 4.015153 45 H 3.456325 4.470865 5.686730 6.108038 5.410791 46 H 3.350509 3.703026 4.814136 5.530167 5.300873 47 H 4.011210 4.738133 5.668119 6.001978 5.446020 48 H 2.670072 3.182462 3.949124 4.294575 3.925159 31 32 33 34 35 31 C 0.000000 32 H 6.418150 0.000000 33 H 2.992484 4.162024 0.000000 34 H 4.436631 4.862881 4.853655 0.000000 35 H 2.791643 7.124065 4.752221 3.541857 0.000000 36 H 7.798264 8.806759 8.537911 5.323973 5.198301 37 H 9.082748 8.425467 9.242976 5.705995 6.799970 38 H 11.007766 9.174130 10.884072 7.083635 8.937509 39 H 9.486311 7.381442 9.486357 5.055316 8.092461 40 H 7.157378 6.448781 7.553636 2.814715 5.629188 41 H 3.371398 5.128022 4.042792 3.179069 4.515194 42 H 3.388392 7.834741 4.611981 6.934998 6.025914 43 H 2.133653 7.924418 3.976094 6.558098 4.528851 44 H 2.785122 5.162860 2.717439 3.615224 2.595565 45 H 4.093637 4.587902 3.808330 2.507215 3.089913 46 H 4.294063 7.284414 6.152573 2.665234 3.062199 47 H 4.448209 8.523810 6.768003 3.942086 2.518462 48 H 3.120809 7.771657 5.644192 3.757199 2.484915 36 37 38 39 40 36 H 0.000000 37 H 2.310836 0.000000 38 H 4.712566 2.467077 0.000000 39 H 6.288178 4.957762 4.297554 0.000000 40 H 4.745745 4.295139 4.958357 2.482345 0.000000 41 H 8.269455 8.879622 10.194090 7.491498 5.571827 42 H 11.068998 12.228250 13.945834 11.707591 9.593808 43 H 9.642446 11.080580 13.085181 11.601545 9.275528 44 H 5.970034 7.005036 8.972212 8.267526 6.075650 45 H 4.825211 5.458132 7.269061 6.604385 4.537489 46 H 5.807193 6.869175 8.447673 6.360205 4.012897 47 H 5.387705 6.975035 8.873098 7.526427 5.129182 48 H 6.709992 8.108904 9.924237 8.078582 5.685020 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462856 5.941254 4.488308 0.000000 45 H 4.550864 7.162900 6.057595 1.779488 0.000000 46 H 3.532103 6.495035 6.137276 4.755936 4.368282 47 H 4.903770 6.924687 6.030561 4.929583 4.843698 48 H 3.521077 5.198992 4.637160 4.447563 4.747052 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775053 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368840 0.0723251 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241963538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000011 0.000014 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2084 343. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000004343 -0.000002018 2 9 -0.000001205 -0.000001930 -0.000000569 3 9 0.000001902 0.000004312 0.000001589 4 8 0.000000828 0.000001546 0.000000146 5 7 -0.000002899 0.000000749 0.000001556 6 7 -0.000003225 0.000002312 0.000002381 7 7 -0.000004297 0.000003647 0.000003263 8 7 0.000001123 -0.000001127 -0.000001036 9 7 0.000001288 0.000001632 0.000000572 10 6 -0.000003859 0.000002877 0.000002007 11 6 -0.000002691 0.000001991 0.000001450 12 6 -0.000002287 -0.000000200 0.000000560 13 6 0.000000253 -0.000000344 -0.000000059 14 6 0.000000464 -0.000001682 -0.000001109 15 6 0.000002952 -0.000001216 -0.000001577 16 6 0.000000574 -0.000002058 -0.000001498 17 6 -0.000000147 -0.000003991 -0.000002175 18 6 0.000000191 -0.000002255 -0.000000918 19 6 0.000000828 0.000001170 -0.000000357 20 6 0.000000585 -0.000001432 -0.000000879 21 6 -0.000000177 -0.000002273 -0.000000647 22 6 0.000000215 -0.000001606 -0.000000702 23 6 0.000000949 0.000000144 -0.000000137 24 6 0.000001950 0.000000843 0.000000375 25 6 0.000001730 0.000000123 -0.000000430 26 6 0.000000148 0.000000689 0.000000491 27 6 0.000000977 0.000002319 0.000000722 28 6 0.000001383 0.000002859 0.000000834 29 6 0.000000319 0.000001780 0.000000958 30 6 -0.000000213 0.000000273 0.000000077 31 6 -0.000000381 -0.000000168 -0.000000083 32 1 -0.000004249 0.000004240 0.000003305 33 1 -0.000003700 0.000001231 0.000001717 34 1 0.000000676 0.000000777 0.000000439 35 1 0.000000365 -0.000002548 -0.000001246 36 1 -0.000000211 -0.000004944 -0.000002404 37 1 -0.000000897 -0.000003524 -0.000001463 38 1 -0.000000605 -0.000002071 -0.000000947 39 1 0.000002326 0.000002307 0.000000323 40 1 0.000002110 0.000000831 -0.000000352 41 1 0.000001586 0.000002917 0.000001070 42 1 0.000000714 0.000002330 0.000000912 43 1 -0.000000686 -0.000000596 -0.000000049 44 1 -0.000002625 -0.000001291 0.000000265 45 1 -0.000002205 -0.000000979 0.000000268 46 1 0.000003494 -0.000000284 -0.000001145 47 1 0.000003569 -0.000002277 -0.000002188 48 1 0.000003092 -0.000000759 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004944 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000791 RMS 0.000000150 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 3.23D-11 DEPred=-3.39D-11 R=-9.53D-01 Trust test=-9.53D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.97043685D-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: 0.36088 0.63912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 -0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 -0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 -0.00000 0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 -0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 -0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 -0.00000 0.00000 2.73455 R10 2.49296 0.00000 -0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49076 -0.00000 -0.00000 0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 0.00000 2.18729 R16 2.04163 -0.00000 -0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R18 2.92968 0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 R20 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 -0.00000 0.00000 2.89983 R24 2.84670 -0.00000 -0.00000 0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R27 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 -0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 -0.00000 0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 -0.00000 -0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 -0.00000 -0.00000 0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 -0.00000 0.00000 -0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 -0.00000 0.00000 2.62106 R41 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.63444 0.00000 -0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 -0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 A1 1.56141 0.00000 -0.00000 0.00000 -0.00000 1.56141 A2 1.87466 0.00000 -0.00000 0.00000 -0.00000 1.87466 A3 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26127 0.00000 0.00000 -0.00000 0.00000 2.26127 A6 1.78871 -0.00000 -0.00000 0.00000 -0.00000 1.78871 A7 1.78643 -0.00000 -0.00000 -0.00000 -0.00000 1.78642 A8 1.95565 -0.00000 0.00000 -0.00000 0.00000 1.95565 A9 2.00866 0.00000 0.00000 0.00000 0.00000 2.00866 A10 2.12346 -0.00000 -0.00000 0.00000 -0.00000 2.12346 A11 2.15104 -0.00000 -0.00000 -0.00000 -0.00000 2.15104 A12 1.92708 0.00000 0.00000 -0.00000 0.00000 1.92708 A13 2.14261 -0.00000 -0.00000 -0.00000 -0.00000 2.14261 A14 2.21348 0.00000 0.00000 0.00000 0.00000 2.21348 A15 1.94479 -0.00000 -0.00000 -0.00000 -0.00000 1.94479 A16 1.90734 0.00000 0.00000 -0.00000 0.00000 1.90734 A17 1.85599 0.00000 -0.00000 0.00000 -0.00000 1.85599 A18 1.92959 0.00000 0.00000 -0.00000 0.00000 1.92960 A19 1.91893 0.00000 -0.00000 0.00000 -0.00000 1.91892 A20 1.90550 -0.00000 0.00000 0.00000 0.00000 1.90550 A21 1.91584 -0.00000 -0.00000 0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 0.00000 0.00000 0.00000 1.93076 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A25 1.90440 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A26 1.92540 -0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93629 -0.00000 -0.00000 0.00000 0.00000 1.93629 A28 1.92846 0.00000 0.00000 -0.00000 0.00000 1.92847 A29 1.88724 0.00000 -0.00000 0.00000 -0.00000 1.88724 A30 1.91107 -0.00000 -0.00000 0.00000 0.00000 1.91107 A31 1.91101 0.00000 -0.00000 -0.00000 -0.00000 1.91101 A32 1.88895 -0.00000 -0.00000 -0.00000 -0.00000 1.88895 A33 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A34 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.90126 -0.00000 -0.00000 0.00000 -0.00000 1.90126 A37 1.89767 0.00000 0.00000 0.00000 0.00000 1.89767 A38 1.89485 0.00000 -0.00000 -0.00000 -0.00000 1.89484 A39 1.98739 0.00000 -0.00000 -0.00000 -0.00000 1.98739 A40 2.13176 -0.00000 -0.00000 -0.00000 -0.00000 2.13175 A41 2.16387 0.00000 0.00000 0.00000 0.00000 2.16387 A42 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A43 2.11193 -0.00000 -0.00000 0.00000 -0.00000 2.11193 A44 2.24474 -0.00000 -0.00000 -0.00000 -0.00000 2.24474 A45 1.99405 -0.00000 -0.00000 0.00000 -0.00000 1.99405 A46 2.08457 -0.00000 0.00000 -0.00000 0.00000 2.08457 A47 2.20446 0.00000 0.00000 0.00000 0.00000 2.20446 A48 2.11179 0.00000 -0.00000 0.00000 -0.00000 2.11179 A49 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A50 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A51 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A52 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A53 2.08062 0.00000 -0.00000 0.00000 -0.00000 2.08062 A54 2.08770 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.970641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964122 7.929917 6.648873 2 9 0 -2.037571 10.789938 2.893225 3 9 0 2.327136 9.578276 -0.075645 4 8 0 1.106918 8.410597 4.411570 5 7 0 1.141262 11.148668 5.065996 6 7 0 2.166203 10.869307 5.895508 7 7 0 2.746635 12.497966 4.439406 8 7 0 -0.478320 7.356341 6.487916 9 7 0 3.707276 4.247054 12.059644 10 6 0 3.101872 11.703090 5.483605 11 6 0 1.508020 12.114905 4.202005 12 6 0 -0.087012 10.386185 5.128830 13 6 0 -0.047950 9.169277 4.169091 14 6 0 -1.327993 8.296895 4.356261 15 6 0 -1.292882 7.067522 3.438566 16 6 0 -1.457412 7.850998 5.789334 17 6 0 -2.195855 7.247643 8.025641 18 6 0 -0.874419 7.014065 7.765969 19 6 0 2.936635 4.718706 11.336195 20 6 0 0.109128 6.433437 8.698339 21 6 0 -0.140613 6.390730 10.075610 22 6 0 0.781069 5.827108 10.943559 23 6 0 1.976459 5.303327 10.438316 24 6 0 2.241969 5.350227 9.066008 25 6 0 1.311257 5.912900 8.205221 26 6 0 0.046132 9.669476 2.732558 27 6 0 1.161510 9.374756 1.949901 28 6 0 1.245195 9.874594 0.659131 29 6 0 0.256638 10.669358 0.100958 30 6 0 -0.860706 10.970365 0.873274 31 6 0 -0.943756 10.468659 2.161023 32 1 0 4.072723 11.744245 5.955821 33 1 0 0.845898 12.498907 3.437781 34 1 0 1.017190 8.018945 5.297468 35 1 0 -2.197838 8.911697 4.109466 36 1 0 -2.752767 7.038200 8.926559 37 1 0 -1.053535 6.817893 10.477052 38 1 0 0.587997 5.797005 12.009901 39 1 0 3.171683 4.944670 8.683180 40 1 0 1.506372 5.947839 7.139670 41 1 0 1.959980 8.766587 2.354909 42 1 0 0.366802 11.039886 -0.911002 43 1 0 -1.666939 11.587387 0.494311 44 1 0 -0.928737 11.038041 4.887281 45 1 0 -0.183393 10.043590 6.160900 46 1 0 -0.398669 6.477200 3.647649 47 1 0 -2.175088 6.444809 3.602902 48 1 0 -1.273745 7.373826 2.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810729 0.000000 3 F 8.713991 5.415992 0.000000 4 O 4.670112 4.225452 4.794528 0.000000 5 N 5.451609 3.867118 5.505352 2.815402 0.000000 6 N 5.960521 5.166403 6.111246 3.060949 1.347826 7 N 7.639474 5.310053 5.393167 4.404093 2.188708 8 N 2.556190 5.209862 7.475822 2.817029 4.361955 9 N 9.345987 12.642620 13.326363 9.087903 10.155186 10 C 7.238161 5.827332 6.001693 3.996200 2.079849 11 C 6.595555 4.004955 5.040211 3.731850 1.347073 12 C 4.076953 2.994266 5.793737 2.417205 1.447061 13 C 4.023605 2.865827 4.881198 1.402895 2.477228 14 C 2.840363 2.976447 5.885889 2.438192 3.838432 15 C 3.720598 3.835145 5.635432 2.917127 5.022882 16 C 1.736436 4.166702 7.190568 2.964317 4.260394 17 C 1.717912 6.238158 9.566616 5.032126 5.925694 18 C 2.540383 6.273259 8.849635 4.138598 5.333645 19 C 8.191569 11.527633 12.418413 8.057813 9.158776 20 C 3.985553 7.568803 9.580833 4.825053 6.040913 21 C 4.699343 8.633547 10.922372 6.141461 7.026906 22 C 6.073927 9.868247 11.742420 7.031890 7.936906 23 C 6.757824 10.155970 11.355243 6.836146 7.982943 24 C 6.292910 9.274059 10.072411 5.684892 7.129766 25 C 4.976891 7.950940 9.112614 4.546651 6.107119 26 C 5.236910 2.371300 3.619019 2.351410 2.971911 27 C 6.417846 3.623081 2.345834 2.644315 3.585697 28 C 7.574770 4.074994 1.341005 4.030286 4.588521 29 C 7.794423 3.615893 2.347044 4.940280 5.065956 30 C 6.857568 2.344731 3.605647 4.789937 4.649580 31 C 5.537860 1.354906 4.061305 3.675030 3.639861 32 H 8.034090 6.901151 6.642069 4.721644 3.120891 33 H 6.760403 3.395807 4.802948 4.210782 2.135760 34 H 4.205362 4.773924 5.746113 0.972757 3.140723 35 H 2.828369 2.243372 6.199587 3.356156 4.131414 36 H 2.455134 7.140600 10.644110 6.096374 6.852982 37 H 4.420621 8.617418 11.419634 6.632822 7.269957 38 H 6.775506 10.720857 12.782137 8.052004 8.784316 39 H 7.120267 9.737919 9.944877 5.875590 7.462990 40 H 4.914756 7.351037 8.118774 3.696927 5.610887 41 H 6.586724 4.512665 2.588674 2.254839 3.700622 42 H 8.827156 4.507285 2.583996 5.982534 6.027946 43 H 7.275879 2.555011 4.507107 5.755971 5.383194 44 H 4.111744 2.295066 6.112467 3.357627 2.080643 45 H 3.526781 3.830498 6.738974 2.718773 2.043214 46 H 4.207052 4.674919 5.559640 2.566786 5.119152 47 H 3.479376 4.404849 6.604570 3.910221 5.938444 48 H 4.615487 3.536419 4.889422 3.290638 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436821 6.405704 0.000000 9 N 9.177457 11.272462 7.630926 0.000000 10 C 1.319218 1.359549 5.720196 9.960083 0.000000 11 C 2.202878 1.318052 5.640467 11.335003 2.086254 12 C 2.428617 3.600622 3.343679 10.006085 3.468298 13 C 3.282239 4.354647 2.974711 10.029498 4.250828 14 C 4.603910 5.853077 2.480029 10.054714 5.700595 15 C 5.696964 6.841718 3.169459 10.357587 6.707052 16 C 4.717208 6.410198 1.300509 8.887024 5.976551 17 C 6.056523 8.053272 2.307887 7.753945 7.374203 18 C 5.254226 7.365543 1.381110 6.861773 6.557974 19 C 8.247699 10.398014 6.490366 1.157463 9.113821 20 C 5.635988 7.865969 2.466337 5.387514 6.860049 21 C 6.546167 8.797803 3.730683 4.830941 7.734428 22 C 7.268093 9.521964 4.876204 3.507834 8.350112 23 C 7.187019 9.399092 5.083942 2.596179 8.171455 24 C 6.365379 8.529379 4.251002 3.510836 7.343835 25 C 5.534589 7.720413 2.869711 4.834514 6.643779 26 C 3.992311 4.266896 4.441662 11.393032 4.587090 27 C 4.337154 4.297057 5.230357 11.618139 4.655450 28 C 5.409006 4.840132 6.579274 12.950009 5.483266 29 C 6.104362 5.325977 7.232530 14.005823 6.175505 30 C 5.864744 5.297525 6.688168 13.827662 6.123240 31 C 4.876345 4.788330 5.350249 12.582653 5.378707 32 H 2.098565 2.150842 6.344196 9.674609 1.080385 33 H 3.230979 2.148501 6.123959 12.272616 3.147721 34 H 3.130886 4.877385 2.023058 8.196997 4.237154 35 H 5.105589 6.117026 3.321581 10.946899 6.145492 36 H 6.932598 8.954720 3.349821 7.703172 8.239656 37 H 6.911672 9.119084 4.066202 5.637298 8.128165 38 H 8.099678 10.338036 5.836169 3.483492 9.153903 39 H 6.624457 8.674247 4.894677 3.489131 7.477860 40 H 5.119000 7.192624 2.519457 5.651795 6.197667 41 H 4.123081 4.345934 5.001585 10.847171 4.440237 42 H 7.042409 6.034606 8.308233 15.017956 6.986520 43 H 6.661948 5.989371 7.432219 14.714605 6.902754 44 H 3.259394 3.979992 4.039780 10.911137 4.128402 45 H 2.504564 4.191965 2.723092 9.139601 3.742411 46 H 5.560759 6.838819 2.974282 9.622578 6.552439 47 H 6.609011 7.846261 3.468893 10.533225 7.683285 48 H 6.028155 6.827842 4.174218 11.317463 6.888946 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331494 1.550319 0.000000 14 C 4.758568 2.549908 1.560318 0.000000 15 C 5.822712 3.914670 2.549686 1.534522 0.000000 16 C 5.430866 2.956592 2.519848 1.506411 2.483348 17 C 7.213122 4.763316 4.814474 3.913882 4.678576 18 C 6.663064 4.352666 4.273818 3.671170 4.347918 19 C 10.375036 8.932757 8.948895 8.928044 9.261658 20 C 7.379228 5.329548 5.293731 4.938769 5.480229 21 C 8.365608 6.359022 6.528084 6.144452 6.770239 22 C 9.247345 7.439746 7.599394 7.344419 7.884468 23 C 9.247086 7.634396 7.638520 7.541369 7.924486 24 C 8.364094 6.803410 6.618812 6.603726 6.863846 25 C 7.384397 5.606212 5.361136 5.240570 5.552990 26 C 3.205701 2.504700 1.524033 2.531524 3.010245 27 C 3.563770 3.561936 2.535709 3.626290 3.682865 28 C 4.200004 4.691984 3.806509 4.772756 4.695396 29 C 4.524838 5.047552 4.346576 5.123206 5.149162 30 C 4.242793 4.364588 3.842772 4.415540 4.690382 31 C 3.589839 3.090096 2.554055 3.111795 3.649896 32 H 3.129051 4.453272 5.177143 6.603828 7.549704 33 H 1.081621 2.862440 3.524233 4.819369 5.837322 34 H 4.268236 2.617542 1.931585 2.542245 3.114026 35 H 4.899234 2.769261 2.166084 1.093398 2.161026 36 H 8.139328 5.721713 5.872906 4.949942 5.678926 37 H 8.602099 6.501565 6.806657 6.302924 7.046977 38 H 10.085908 8.298515 8.558911 8.276393 8.866776 39 H 8.617481 7.270666 6.970678 7.085671 7.207276 40 H 6.831001 5.126525 4.649508 4.615090 4.773645 41 H 3.850619 3.808925 2.735909 3.877730 3.826519 42 H 5.347980 6.092031 5.429414 6.175791 6.119883 43 H 4.909750 5.041610 4.687472 5.084966 5.407193 44 H 2.750823 1.091679 2.187204 2.820509 4.242217 45 H 3.314890 1.091709 2.179466 2.760032 4.183187 46 H 5.977165 4.191801 2.764450 2.162653 1.091702 47 H 6.787798 4.714123 3.502572 2.171484 1.092275 48 H 5.787798 4.240591 2.809019 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026664 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197073 4.265626 1.438717 2.791342 24 C 5.538580 4.937290 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237669 5.764881 10.338651 6.787228 27 C 4.890996 7.260244 6.598827 10.626965 7.436417 28 C 6.141499 8.544424 7.948744 11.976804 8.818224 29 C 6.575618 8.973487 8.566963 12.993199 9.585393 30 C 5.852705 8.172982 7.947436 12.766196 9.097029 31 C 4.503403 6.807088 6.584410 11.502312 7.754230 32 H 6.765167 7.987406 7.079933 8.921733 7.171902 33 H 5.695446 7.607661 7.195568 11.282184 8.062645 34 H 2.528596 4.285032 3.268252 7.144374 3.860614 35 H 2.120205 4.255057 4.326945 9.806610 5.702773 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738429 2.724066 4.589790 2.159493 38 H 6.862801 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877628 4.636229 2.672974 3.405275 40 H 3.772193 4.022552 2.682770 4.600787 2.148847 41 H 4.930736 7.192730 6.354898 9.899631 7.007735 42 H 7.641418 10.040514 9.645605 14.019814 10.659513 43 H 6.483963 8.708276 8.626725 13.635180 9.850061 44 H 3.354168 5.081537 4.947947 9.821588 6.066606 45 H 2.562937 3.917216 3.497397 8.054356 4.422372 46 H 2.755917 4.794818 4.180326 8.563311 5.076342 47 H 2.696833 4.495063 4.398513 9.429367 5.584017 48 H 3.437351 5.711756 5.402549 10.237547 6.526025 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043971 9.095299 9.064664 7.974347 6.757400 27 C 8.753690 9.675559 9.449543 8.246406 7.150938 28 C 10.135475 11.061962 10.819597 9.598908 8.523078 29 C 10.860855 11.886312 11.773405 10.611637 9.455962 30 C 10.304105 11.426248 11.474095 10.408335 9.168033 31 C 8.939532 10.082260 10.184394 9.166570 7.897617 32 H 7.961468 8.409816 8.122346 7.342233 6.833014 33 H 9.074349 10.042600 10.102576 9.204868 8.143743 34 H 5.179019 6.061209 5.892631 4.777451 3.602351 35 H 6.795758 8.068048 8.396394 7.547401 6.171040 36 H 2.926240 4.245353 5.259350 5.274095 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346641 9.153976 8.794084 7.535907 6.541447 42 H 11.940593 12.956670 12.818195 11.637405 10.501596 43 H 11.006190 12.180326 12.314504 11.298483 10.026345 44 H 7.009807 8.170420 8.493592 7.737336 6.503336 45 H 5.354453 6.448467 6.740277 6.029070 4.845186 46 H 6.433720 7.419212 7.289195 6.132019 4.900382 47 H 6.785128 7.937611 8.078441 7.110136 5.798178 48 H 7.830430 8.931638 8.923149 7.811613 6.529222 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394713 2.381877 2.720312 2.392716 1.384523 32 H 5.559454 5.489721 6.288516 7.070878 7.125300 33 H 3.023681 3.474726 3.842831 3.850826 3.438842 34 H 3.200933 3.614590 5.000958 5.882759 5.640112 35 H 2.739619 4.020369 4.968547 5.018164 4.061893 36 H 7.288560 8.333956 9.611410 10.006652 9.159543 37 H 8.325742 9.173673 10.536562 11.145118 10.464834 38 H 10.067708 10.692653 12.078850 12.871385 12.364742 39 H 8.216007 8.306835 9.612537 10.720266 10.656632 40 H 5.950254 6.228675 7.581887 8.567267 8.372368 41 H 2.149568 1.082338 2.148083 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732430 3.970372 4.894573 4.944687 4.015154 45 H 3.456324 4.470864 5.686729 6.108037 5.410791 46 H 3.350503 3.703018 4.814126 5.530157 5.300864 47 H 4.011209 4.738132 5.668117 6.001977 5.446019 48 H 2.670071 3.182464 3.949124 4.294571 3.925153 31 32 33 34 35 31 C 0.000000 32 H 6.418152 0.000000 33 H 2.992471 4.162024 0.000000 34 H 4.436631 4.862877 4.853642 0.000000 35 H 2.791646 7.124064 4.752217 3.541858 0.000000 36 H 7.798273 8.806784 8.537939 5.323978 5.198300 37 H 9.082757 8.425496 9.243003 5.706007 6.799970 38 H 11.007771 9.174140 10.884083 7.083642 8.937508 39 H 9.486297 7.381367 9.486306 5.055300 8.092461 40 H 7.157365 6.448718 7.553589 2.814691 5.629188 41 H 3.371398 5.128030 4.042772 3.179068 4.515195 42 H 3.388392 7.834746 4.611961 6.934997 6.025917 43 H 2.133653 7.924420 3.976083 6.558098 4.528855 44 H 2.785122 5.162858 2.717446 3.615222 2.595564 45 H 4.093636 4.587898 3.808333 2.507210 3.089911 46 H 4.294057 7.284419 6.152557 2.665246 3.062199 47 H 4.448209 8.523813 6.767993 3.942093 2.518464 48 H 3.120804 7.771665 5.644176 3.757211 2.484913 36 37 38 39 40 36 H 0.000000 37 H 2.310833 0.000000 38 H 4.712564 2.467076 0.000000 39 H 6.288180 4.957762 4.297554 0.000000 40 H 4.745747 4.295140 4.958357 2.482344 0.000000 41 H 8.269456 8.879633 10.194098 7.491482 5.571808 42 H 11.069003 12.228260 13.945840 11.707577 9.593794 43 H 9.642455 11.080589 13.085186 11.601532 9.275517 44 H 5.970057 7.005053 8.972216 8.267495 6.075621 45 H 4.825238 5.458153 7.269067 6.604349 4.537452 46 H 5.807185 6.869182 8.447688 6.360239 4.012931 47 H 5.387685 6.975027 8.873101 7.526460 5.129216 48 H 6.709981 8.108906 9.924246 8.078610 5.685045 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462858 5.941255 4.488308 0.000000 45 H 4.550863 7.162899 6.057595 1.779488 0.000000 46 H 3.532095 6.495025 6.137269 4.755937 4.368285 47 H 4.903767 6.924686 6.030561 4.929584 4.843700 48 H 3.521081 5.198988 4.637153 4.447562 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368838 0.0723253 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2242980112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000011 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 950 166. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000004315 -0.000002186 2 9 -0.000001183 -0.000001898 -0.000000572 3 9 0.000001950 0.000004361 0.000001532 4 8 0.000000697 0.000001283 0.000000444 5 7 -0.000002814 0.000001227 0.000001256 6 7 -0.000003104 0.000001982 0.000001934 7 7 -0.000004249 0.000003295 0.000002706 8 7 0.000000679 -0.000001365 -0.000000823 9 7 0.000001301 0.000001585 0.000000459 10 6 -0.000003707 0.000003219 0.000002840 11 6 -0.000003630 0.000001805 0.000002032 12 6 -0.000002064 -0.000000386 0.000000443 13 6 0.000000003 0.000000021 0.000000005 14 6 0.000000892 -0.000001575 -0.000001022 15 6 0.000002927 -0.000001219 -0.000001493 16 6 0.000000673 -0.000002212 -0.000001273 17 6 0.000000156 -0.000003921 -0.000001914 18 6 0.000000544 -0.000002312 -0.000001242 19 6 0.000001054 0.000001026 0.000000077 20 6 0.000000617 -0.000001432 -0.000000937 21 6 -0.000000128 -0.000002206 -0.000001133 22 6 0.000000028 -0.000001439 -0.000000687 23 6 0.000000955 0.000000141 -0.000000170 24 6 0.000001653 0.000000970 -0.000000092 25 6 0.000001428 0.000000197 -0.000000334 26 6 0.000000266 0.000000598 0.000000223 27 6 0.000000989 0.000002271 0.000000795 28 6 0.000001187 0.000002793 0.000001057 29 6 0.000000590 0.000001823 0.000000702 30 6 -0.000000274 0.000000254 0.000000166 31 6 -0.000000403 -0.000000365 0.000000042 32 1 -0.000004074 0.000004266 0.000003338 33 1 -0.000003474 0.000001307 0.000001814 34 1 0.000000701 0.000000881 0.000000180 35 1 0.000000328 -0.000002527 -0.000001323 36 1 -0.000000265 -0.000004909 -0.000002304 37 1 -0.000000879 -0.000003443 -0.000001408 38 1 -0.000000553 -0.000002044 -0.000000833 39 1 0.000002377 0.000002193 0.000000357 40 1 0.000002082 0.000000769 -0.000000210 41 1 0.000001490 0.000003066 0.000001012 42 1 0.000000698 0.000002334 0.000000918 43 1 -0.000000773 -0.000000586 -0.000000066 44 1 -0.000002607 -0.000001320 0.000000196 45 1 -0.000002203 -0.000000854 0.000000199 46 1 0.000003469 -0.000000215 -0.000001166 47 1 0.000003534 -0.000002322 -0.000002201 48 1 0.000003140 -0.000000806 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004909 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000037 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -2.86D-11 DEPred=-5.97D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.76805105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 0.00000 0.00000 0.00000 0.00000 3.24638 R3 2.56040 -0.00000 0.00000 0.00000 0.00000 2.56040 R4 2.53413 -0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 -0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 0.00000 -0.00000 -0.00000 1.83824 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 0.00000 -0.00000 -0.00000 2.54560 R9 2.73455 -0.00000 0.00000 -0.00000 -0.00000 2.73455 R10 2.49296 0.00000 0.00000 0.00000 0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R15 2.18729 0.00000 0.00000 -0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R17 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 0.00000 0.00000 -0.00000 -0.00000 2.92968 R19 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 R20 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.94857 -0.00000 0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 -0.00000 0.00000 0.00000 0.00000 2.88001 R23 2.89983 0.00000 0.00000 -0.00000 -0.00000 2.89983 R24 2.84670 -0.00000 0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 -0.00000 0.00000 0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78618 -0.00000 0.00000 -0.00000 -0.00000 2.78618 R32 2.71878 -0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 0.00000 -0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R37 2.64465 -0.00000 0.00000 -0.00000 -0.00000 2.64465 R38 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 -0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 -0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 -0.00000 0.00000 -0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R47 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 0.00000 0.00000 2.62905 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A1 1.56141 -0.00000 0.00000 0.00000 0.00000 1.56141 A2 1.87466 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.086833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964115 7.929935 6.648879 2 9 0 -2.037572 10.789932 2.893221 3 9 0 2.327140 9.578278 -0.075644 4 8 0 1.106922 8.410601 4.411572 5 7 0 1.141256 11.148675 5.065995 6 7 0 2.166200 10.869316 5.895504 7 7 0 2.746621 12.497982 4.439406 8 7 0 -0.478319 7.356337 6.487916 9 7 0 3.707268 4.247032 12.059640 10 6 0 3.101864 11.703105 5.483603 11 6 0 1.508007 12.114917 4.202008 12 6 0 -0.087015 10.386186 5.128829 13 6 0 -0.047948 9.169278 4.169091 14 6 0 -1.327989 8.296892 4.356261 15 6 0 -1.292871 7.067516 3.438569 16 6 0 -1.457409 7.850999 5.789335 17 6 0 -2.195849 7.247660 8.025647 18 6 0 -0.874416 7.014070 7.765971 19 6 0 2.936629 4.718688 11.336192 20 6 0 0.109129 6.433435 8.698340 21 6 0 -0.140606 6.390740 10.075612 22 6 0 0.781074 5.827113 10.943560 23 6 0 1.976455 5.303315 10.438314 24 6 0 2.241959 5.350204 9.066005 25 6 0 1.311249 5.912883 8.205219 26 6 0 0.046134 9.669476 2.732557 27 6 0 1.161514 9.374758 1.949901 28 6 0 1.245198 9.874594 0.659131 29 6 0 0.256639 10.669355 0.100956 30 6 0 -0.860706 10.970359 0.873271 31 6 0 -0.943755 10.468655 2.161020 32 1 0 4.072716 11.744263 5.955816 33 1 0 0.845881 12.498919 3.437786 34 1 0 1.017193 8.018947 5.297469 35 1 0 -2.197835 8.911690 4.109462 36 1 0 -2.752759 7.038225 8.926568 37 1 0 -1.053521 6.817915 10.477055 38 1 0 0.588006 5.797017 12.009903 39 1 0 3.171667 4.944634 8.683175 40 1 0 1.506360 5.947814 7.139667 41 1 0 1.959985 8.766592 2.354911 42 1 0 0.366803 11.039881 -0.911004 43 1 0 -1.666941 11.587379 0.494307 44 1 0 -0.928742 11.038039 4.887279 45 1 0 -0.183395 10.043592 6.160899 46 1 0 -0.398657 6.477197 3.647658 47 1 0 -2.175076 6.444802 3.602904 48 1 0 -1.273730 7.373817 2.390226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810720 0.000000 3 F 8.713990 5.415992 0.000000 4 O 4.670109 4.225452 4.794529 0.000000 5 N 5.451594 3.867116 5.505354 2.815404 0.000000 6 N 5.960509 5.166400 6.111242 3.060948 1.347826 7 N 7.639459 5.310049 5.393172 4.404098 2.188708 8 N 2.556190 5.209863 7.475823 2.817031 4.361962 9 N 9.345986 12.642624 13.326366 9.087906 10.155204 10 C 7.238148 5.827329 6.001692 3.996202 2.079849 11 C 6.595539 4.004951 5.040220 3.731856 1.347073 12 C 4.076939 2.994265 5.793737 2.417205 1.447061 13 C 4.023599 2.865827 4.881198 1.402895 2.477228 14 C 2.840364 2.976447 5.885889 2.438192 3.838432 15 C 3.720606 3.835148 5.635432 2.917125 5.022883 16 C 1.736436 4.166700 7.190569 2.964317 4.260393 17 C 1.717912 6.238152 9.566615 5.032123 5.925684 18 C 2.540383 6.273257 8.849636 4.138598 5.333645 19 C 8.191568 11.527637 12.418417 8.057816 9.158792 20 C 3.985552 7.568803 9.580835 4.825054 6.040919 21 C 4.699343 8.633545 10.922370 6.141458 7.026904 22 C 6.073927 9.868246 11.742419 7.031888 7.936909 23 C 6.757824 10.155974 11.355246 6.836149 7.982957 24 C 6.292910 9.274064 10.072418 5.684899 7.129789 25 C 4.976890 7.950945 9.112620 4.546658 6.107139 26 C 5.236905 2.371300 3.619019 2.351410 2.971911 27 C 6.417843 3.623081 2.345834 2.644315 3.585699 28 C 7.574767 4.074994 1.341006 4.030287 4.588523 29 C 7.794419 3.615893 2.347043 4.940280 5.065956 30 C 6.857562 2.344731 3.605647 4.789937 4.649579 31 C 5.537854 1.354906 4.061304 3.675030 3.639860 32 H 8.034079 6.901148 6.642065 4.721644 3.120891 33 H 6.760385 3.395805 4.802963 4.210790 2.135760 34 H 4.205359 4.773924 5.746113 0.972757 3.140728 35 H 2.828368 2.243372 6.199585 3.356156 4.131415 36 H 2.455134 7.140593 10.644109 6.096371 6.852968 37 H 4.420621 8.617413 11.419629 6.632816 7.269945 38 H 6.775506 10.720855 12.782134 8.052001 8.784314 39 H 7.120267 9.737927 9.944887 5.875600 7.463021 40 H 4.914755 7.351044 8.118784 3.696940 5.610915 41 H 6.586723 4.512665 2.588674 2.254840 3.700624 42 H 8.827152 4.507285 2.583996 5.982534 6.027947 43 H 7.275872 2.555011 4.507107 5.755971 5.383193 44 H 4.111726 2.295065 6.112468 3.357627 2.080643 45 H 3.526765 3.830498 6.738974 2.718773 2.043214 46 H 4.207060 4.674922 5.559644 2.566785 5.119153 47 H 3.479391 4.404851 6.604570 3.910220 5.938444 48 H 4.615495 3.536425 4.889420 3.290633 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436829 6.405712 0.000000 9 N 9.177478 11.272488 7.630925 0.000000 10 C 1.319218 1.359549 5.720206 9.960111 0.000000 11 C 2.202878 1.318052 5.640475 11.335023 2.086254 12 C 2.428617 3.600622 3.343684 10.006095 3.468298 13 C 3.282237 4.354648 2.974714 10.029502 4.250828 14 C 4.603910 5.853077 2.480028 10.054712 5.700595 15 C 5.696962 6.841720 3.169452 10.357576 6.707052 16 C 4.717207 6.410197 1.300509 8.887024 5.976551 17 C 6.056515 8.053262 2.307886 7.753945 7.374195 18 C 5.254228 7.365544 1.381110 6.861773 6.557977 19 C 8.247719 10.398037 6.490365 1.157463 9.113846 20 C 5.635997 7.865978 2.466336 5.387514 6.860060 21 C 6.546167 8.797802 3.730682 4.830941 7.734429 22 C 7.268098 9.521969 4.876203 3.507835 8.350119 23 C 7.187037 9.399111 5.083941 2.596179 8.171477 24 C 6.365407 8.529410 4.251002 3.510836 7.343868 25 C 5.534614 7.720439 2.869711 4.834514 6.643807 26 C 3.992308 4.266897 4.441664 11.393036 4.587089 27 C 4.337151 4.297060 5.230358 11.618143 4.655449 28 C 5.409003 4.840135 6.579275 12.950013 5.483264 29 C 6.104359 5.325978 7.232531 14.005827 6.175503 30 C 5.864741 5.297524 6.688170 13.827667 6.123238 31 C 4.876343 4.788329 5.350250 12.582658 5.378704 32 H 2.098565 2.150842 6.344206 9.674641 1.080385 33 H 3.230979 2.148501 6.123966 12.272634 3.147721 34 H 3.130889 4.877392 2.023060 8.197000 4.237160 35 H 5.105589 6.117026 3.321581 10.946900 6.145492 36 H 6.932587 8.954706 3.349821 7.703172 8.239644 37 H 6.911662 9.119071 4.066201 5.637298 8.128154 38 H 8.099677 10.338035 5.836169 3.483493 9.153903 39 H 6.624494 8.674290 4.894677 3.489130 7.477905 40 H 5.119034 7.192660 2.519457 5.651795 6.197706 41 H 4.123078 4.345939 5.001587 10.847174 4.440237 42 H 7.042405 6.034607 8.308234 15.017960 6.986517 43 H 6.661945 5.989369 7.432220 14.714610 6.902751 44 H 3.259394 3.979990 4.039784 10.911147 4.128402 45 H 2.504566 4.191965 2.723098 9.139612 3.742412 46 H 5.560756 6.838823 2.974273 9.622562 6.552439 47 H 6.609010 7.846262 3.468886 10.533212 7.683286 48 H 6.028151 6.827842 4.174212 11.317451 6.888943 11 12 13 14 15 11 C 0.000000 12 C 2.528162 0.000000 13 C 3.331497 1.550319 0.000000 14 C 4.758569 2.549907 1.560318 0.000000 15 C 5.822715 3.914670 2.549686 1.534522 0.000000 16 C 5.430865 2.956589 2.519847 1.506411 2.483349 17 C 7.213110 4.763306 4.814470 3.913882 4.678580 18 C 6.663064 4.352665 4.273818 3.671170 4.347915 19 C 10.375054 8.932766 8.948899 8.928043 9.261647 20 C 7.379234 5.329551 5.293732 4.938768 5.480223 21 C 8.365606 6.359019 6.528082 6.144451 6.770235 22 C 9.247348 7.439746 7.599393 7.344418 7.884462 23 C 9.247102 7.634404 7.638523 7.541368 7.924476 24 C 8.364119 6.803424 6.618819 6.603725 6.863834 25 C 7.384419 5.606225 5.361143 5.240569 5.552979 26 C 3.205705 2.504700 1.524034 2.531523 3.010246 27 C 3.563778 3.561936 2.535709 3.626290 3.682866 28 C 4.200011 4.691984 3.806509 4.772756 4.695397 29 C 4.524842 5.047553 4.346576 5.123206 5.149164 30 C 4.242794 4.364588 3.842772 4.415540 4.690384 31 C 3.589840 3.090096 2.554055 3.111794 3.649898 32 H 3.129051 4.453273 5.177143 6.603829 7.549703 33 H 1.081621 2.862440 3.524238 4.819371 5.837328 34 H 4.268244 2.617544 1.931586 2.542244 3.114020 35 H 4.899234 2.769262 2.166084 1.093398 2.161026 36 H 8.139312 5.721701 5.872902 4.949942 5.678932 37 H 8.602086 6.501555 6.806651 6.302923 7.046976 38 H 10.085905 8.298512 8.558908 8.276391 8.866771 39 H 8.617516 7.270685 6.970688 7.085670 7.207261 40 H 6.831033 5.126545 4.649519 4.615090 4.773631 41 H 3.850628 3.808926 2.735910 3.877730 3.826519 42 H 5.347985 6.092032 5.429415 6.175790 6.119885 43 H 4.909750 5.041610 4.687472 5.084966 5.407196 44 H 2.750820 1.091679 2.187204 2.820507 4.242216 45 H 3.314889 1.091709 2.179466 2.760032 4.183186 46 H 5.977170 4.191800 2.764451 2.162653 1.091702 47 H 6.787800 4.714123 3.502572 2.171484 1.092275 48 H 5.787802 4.240591 2.809018 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224280 1.366814 0.000000 19 C 7.738641 6.610427 5.704325 0.000000 20 C 3.595252 2.535429 1.474384 4.230057 0.000000 21 C 4.715771 3.026664 2.502291 3.722123 1.400382 22 C 5.972684 4.403889 3.774465 2.455440 2.420775 23 C 6.316259 5.197072 4.265626 1.438717 2.791342 24 C 5.538579 4.937289 3.764350 2.456650 2.420234 25 C 4.154306 3.756810 2.486501 3.724373 1.399728 26 C 3.861527 6.237666 5.764881 10.338655 6.787229 27 C 4.890996 7.260242 6.598828 10.626969 7.436418 28 C 6.141499 8.544422 7.948744 11.976808 8.818225 29 C 6.575617 8.973485 8.566963 12.993203 9.585394 30 C 5.852704 8.172978 7.947435 12.766200 9.097030 31 C 4.503402 6.807084 6.584409 11.502316 7.754231 32 H 6.765168 7.987399 7.079937 8.921762 7.171914 33 H 5.695445 7.607649 7.195567 11.282200 8.062650 34 H 2.528595 4.285030 3.268251 7.144377 3.860615 35 H 2.120205 4.255057 4.326946 9.806611 5.702774 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817168 2.738429 2.724065 4.589790 2.159492 38 H 6.862800 5.072328 4.650898 2.670713 3.405995 39 H 6.184627 5.877627 4.636228 2.672974 3.405275 40 H 3.772192 4.022551 2.682770 4.600787 2.148847 41 H 4.930737 7.192730 6.354899 9.899635 7.007737 42 H 7.641418 10.040511 9.645604 14.019818 10.659514 43 H 6.483962 8.708271 8.626723 13.635184 9.850062 44 H 3.354164 5.081524 4.947944 9.821597 6.066608 45 H 2.562935 3.917204 3.497395 8.054366 4.422376 46 H 2.755916 4.794821 4.180321 8.563296 5.076332 47 H 2.696835 4.495072 4.398512 9.429355 5.584012 48 H 3.437352 5.711760 5.402547 10.237536 6.526019 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399490 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790511 2.408482 1.387004 0.000000 26 C 8.043969 9.095298 9.064667 7.974353 6.757406 27 C 8.753688 9.675558 9.449546 8.246413 7.150944 28 C 10.135473 11.061961 10.819600 9.598914 8.523084 29 C 10.860852 11.886312 11.773408 10.611643 9.455967 30 C 10.304103 11.426248 11.474098 10.408341 9.168038 31 C 8.939530 10.082259 10.184398 9.166576 7.897622 32 H 7.961470 8.409825 8.122371 7.342270 6.833045 33 H 9.074346 10.042602 10.102590 9.204891 8.143763 34 H 5.179016 6.061207 5.892634 4.777458 3.602358 35 H 6.795758 8.068049 8.396394 7.547401 6.171041 36 H 2.926240 4.245353 5.259349 5.274094 4.278190 37 H 1.084919 2.136599 3.387664 3.873684 3.401832 38 H 2.150550 1.084098 2.154396 3.406132 3.874548 39 H 3.873145 3.406324 2.153531 1.084160 2.151069 40 H 3.395357 3.874301 3.393736 2.146863 1.083831 41 H 8.346639 9.153975 8.794087 7.535914 6.541454 42 H 11.940591 12.956669 12.818198 11.637412 10.501601 43 H 11.006188 12.180326 12.314507 11.298489 10.026350 44 H 7.009804 8.170420 8.493599 7.737348 6.503347 45 H 5.354450 6.448468 6.740286 6.029085 4.845200 46 H 6.433713 7.419202 7.289182 6.132002 4.900367 47 H 6.785126 7.937606 8.078430 7.110120 5.798164 48 H 7.830426 8.931631 8.923139 7.811601 6.529211 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391235 0.000000 31 C 1.394712 2.381877 2.720312 2.392717 1.384523 32 H 5.559451 5.489718 6.288513 7.070874 7.125296 33 H 3.023689 3.474739 3.842845 3.850837 3.438848 34 H 3.200933 3.614590 5.000959 5.882759 5.640112 35 H 2.739617 4.020368 4.968545 5.018162 4.061891 36 H 7.288556 8.333954 9.611408 10.006648 9.159538 37 H 8.325737 9.173668 10.536557 11.145113 10.464829 38 H 10.067706 10.692650 12.078847 12.871383 12.364740 39 H 8.216017 8.306845 9.612547 10.720275 10.656640 40 H 5.950264 6.228686 7.581896 8.567275 8.372376 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905942 3.404260 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167407 1.083671 44 H 2.732430 3.970373 4.894574 4.944688 4.015155 45 H 3.456324 4.470864 5.686730 6.108038 5.410791 46 H 3.350506 3.703022 4.814131 5.530162 5.300869 47 H 4.011209 4.738132 5.668117 6.001977 5.446020 48 H 2.670071 3.182462 3.949123 4.294573 3.925157 31 32 33 34 35 31 C 0.000000 32 H 6.418149 0.000000 33 H 2.992475 4.162024 0.000000 34 H 4.436631 4.862882 4.853651 0.000000 35 H 2.791644 7.124065 4.752218 3.541857 0.000000 36 H 7.798267 8.806774 8.537923 5.323975 5.198300 37 H 9.082752 8.425486 9.242990 5.706001 6.799970 38 H 11.007769 9.174142 10.884079 7.083639 8.937509 39 H 9.486306 7.381417 9.486338 5.055310 8.092461 40 H 7.157373 6.448760 7.553618 2.814706 5.629189 41 H 3.371398 5.128028 4.042785 3.179069 4.515194 42 H 3.388392 7.834741 4.611972 6.934998 6.025914 43 H 2.133653 7.924416 3.976085 6.558098 4.528853 44 H 2.785123 5.162859 2.717442 3.615223 2.595564 45 H 4.093636 4.587900 3.808332 2.507212 3.089914 46 H 4.294061 7.284419 6.152566 2.665239 3.062199 47 H 4.448209 8.523813 6.767997 3.942089 2.518463 48 H 3.120807 7.771661 5.644184 3.757204 2.484914 36 37 38 39 40 36 H 0.000000 37 H 2.310835 0.000000 38 H 4.712565 2.467076 0.000000 39 H 6.288178 4.957761 4.297554 0.000000 40 H 4.745746 4.295140 4.958357 2.482344 0.000000 41 H 8.269455 8.879628 10.194095 7.491492 5.571820 42 H 11.068999 12.228255 13.945838 11.707586 9.593803 43 H 9.642449 11.080584 13.085183 11.601541 9.275524 44 H 5.970042 7.005042 8.972213 8.267512 6.075637 45 H 4.825224 5.458142 7.269064 6.604369 4.537473 46 H 5.807189 6.869178 8.447680 6.360220 4.012912 47 H 5.387696 6.975030 8.873098 7.526441 5.129197 48 H 6.709987 8.108904 9.924240 8.078595 5.685031 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531949 0.000000 44 H 4.462859 5.941256 4.488309 0.000000 45 H 4.550864 7.162900 6.057595 1.779488 0.000000 46 H 3.532098 6.495030 6.137273 4.755936 4.368283 47 H 4.903767 6.924686 6.030562 4.929583 4.843699 48 H 3.521077 5.198990 4.637157 4.447563 4.747053 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368839 0.0723252 0.0649614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2241642267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= -0.000009 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1648 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3613 725. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 -0.000004334 -0.000002080 2 9 -0.000001208 -0.000001899 -0.000000564 3 9 0.000001941 0.000004345 0.000001555 4 8 0.000000774 0.000001400 0.000000320 5 7 -0.000002883 0.000001000 0.000001505 6 7 -0.000003123 0.000002145 0.000002021 7 7 -0.000004166 0.000003450 0.000002955 8 7 0.000000879 -0.000001220 -0.000000861 9 7 0.000001266 0.000001648 0.000000462 10 6 -0.000003815 0.000003066 0.000002538 11 6 -0.000003264 0.000001795 0.000001779 12 6 -0.000002111 -0.000000296 0.000000493 13 6 0.000000099 -0.000000096 -0.000000021 14 6 0.000000755 -0.000001570 -0.000001080 15 6 0.000002911 -0.000001228 -0.000001512 16 6 0.000000666 -0.000002283 -0.000001338 17 6 0.000000005 -0.000004022 -0.000002001 18 6 0.000000407 -0.000002227 -0.000001188 19 6 0.000001215 0.000000904 0.000000162 20 6 0.000000587 -0.000001433 -0.000000894 21 6 -0.000000177 -0.000002234 -0.000000989 22 6 -0.000000093 -0.000001428 -0.000000649 23 6 0.000000894 0.000000192 -0.000000249 24 6 0.000001797 0.000000959 -0.000000095 25 6 0.000001498 0.000000206 -0.000000392 26 6 0.000000210 0.000000656 0.000000335 27 6 0.000000982 0.000002270 0.000000784 28 6 0.000001258 0.000002812 0.000000932 29 6 0.000000468 0.000001820 0.000000811 30 6 -0.000000247 0.000000246 0.000000159 31 6 -0.000000382 -0.000000279 -0.000000062 32 1 -0.000004148 0.000004259 0.000003313 33 1 -0.000003605 0.000001309 0.000001705 34 1 0.000000695 0.000000837 0.000000284 35 1 0.000000328 -0.000002519 -0.000001302 36 1 -0.000000245 -0.000004927 -0.000002363 37 1 -0.000000875 -0.000003501 -0.000001427 38 1 -0.000000565 -0.000002085 -0.000000829 39 1 0.000002410 0.000002236 0.000000359 40 1 0.000002111 0.000000805 -0.000000259 41 1 0.000001542 0.000002999 0.000001044 42 1 0.000000710 0.000002337 0.000000917 43 1 -0.000000730 -0.000000588 -0.000000052 44 1 -0.000002643 -0.000001294 0.000000210 45 1 -0.000002205 -0.000000911 0.000000231 46 1 0.000003482 -0.000000234 -0.000001152 47 1 0.000003546 -0.000002305 -0.000002193 48 1 0.000003119 -0.000000784 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004927 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000077 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -1.50D-11 DEPred=-4.09D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.21669247D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00000 0.00000 0.00000 0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 -0.00000 3.24638 R3 2.56040 -0.00000 0.00000 -0.00000 -0.00000 2.56040 R4 2.53413 -0.00000 0.00000 -0.00000 -0.00000 2.53413 R5 2.65109 -0.00000 0.00000 -0.00000 -0.00000 2.65109 R6 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 R7 2.54702 -0.00000 0.00000 -0.00000 -0.00000 2.54702 R8 2.54560 0.00000 0.00000 0.00000 0.00000 2.54560 R9 2.73455 0.00000 0.00000 0.00000 0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 -0.00000 2.49296 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49076 -0.00000 0.00000 -0.00000 -0.00000 2.49076 R13 2.45761 0.00000 0.00000 -0.00000 -0.00000 2.45761 R14 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R15 2.18729 0.00000 0.00000 0.00000 0.00000 2.18729 R16 2.04163 -0.00000 0.00000 -0.00000 -0.00000 2.04163 R17 2.04397 0.00000 0.00000 -0.00000 -0.00000 2.04397 R18 2.92968 -0.00000 0.00000 0.00000 0.00000 2.92968 R19 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R20 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R21 2.94857 0.00000 0.00000 0.00000 0.00000 2.94857 R22 2.88001 -0.00000 0.00000 -0.00000 -0.00000 2.88001 R23 2.89983 -0.00000 0.00000 0.00000 0.00000 2.89983 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R26 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R27 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R28 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R29 2.58290 0.00000 0.00000 -0.00000 -0.00000 2.58290 R30 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 0.00000 0.00000 0.00000 0.00000 2.78618 R32 2.71878 0.00000 0.00000 -0.00000 -0.00000 2.71878 R33 2.64634 0.00000 0.00000 0.00000 0.00000 2.64634 R34 2.64510 0.00000 0.00000 0.00000 0.00000 2.64510 R35 2.61882 0.00000 0.00000 -0.00000 -0.00000 2.61882 R36 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R37 2.64465 0.00000 0.00000 0.00000 0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R39 2.64286 0.00000 0.00000 -0.00000 -0.00000 2.64286 R40 2.62106 0.00000 0.00000 0.00000 0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.63444 0.00000 0.00000 -0.00000 -0.00000 2.63444 R44 2.63562 0.00000 0.00000 -0.00000 -0.00000 2.63562 R45 2.62048 0.00000 0.00000 0.00000 0.00000 2.62048 R46 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R47 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R48 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62905 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R51 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 A1 1.56141 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.87466 0.00000 0.00000 -0.00000 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-3.10694 D102 0.02440 0.00000 0.00000 0.00000 0.00000 0.02440 D103 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D105 -0.02408 0.00000 0.00000 -0.00000 -0.00000 -0.02408 D106 3.10446 0.00000 0.00000 -0.00000 -0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D110 0.00226 0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D113 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D115 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D118 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D119 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D123 -0.01032 0.00000 0.00000 0.00000 0.00000 -0.01032 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.441597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964135 7.929881 6.648863 2 9 0 -2.037566 10.789951 2.893234 3 9 0 2.327125 9.578267 -0.075649 4 8 0 1.106913 8.410588 4.411566 5 7 0 1.141276 11.148657 5.065995 6 7 0 2.166213 10.869294 5.895510 7 7 0 2.746658 12.497942 4.439400 8 7 0 -0.478321 7.356350 6.487919 9 7 0 3.707286 4.247095 12.059658 10 6 0 3.101889 11.703068 5.483603 11 6 0 1.508042 12.114886 4.201998 12 6 0 -0.087003 10.386182 5.128833 13 6 0 -0.047952 9.169275 4.169091 14 6 0 -1.328001 8.296901 4.356263 15 6 0 -1.292903 7.067533 3.438559 16 6 0 -1.457417 7.850996 5.789334 17 6 0 -2.195866 7.247606 8.025629 18 6 0 -0.874424 7.014056 7.765966 19 6 0 2.936644 4.718737 11.336204 20 6 0 0.109127 6.433437 8.698339 21 6 0 -0.140627 6.390709 10.075607 22 6 0 0.781058 5.827097 10.943559 23 6 0 1.976464 5.303347 10.438322 24 6 0 2.241987 5.350268 9.066017 25 6 0 1.311271 5.912931 8.205227 26 6 0 0.046130 9.669477 2.732559 27 6 0 1.161504 9.374752 1.949899 28 6 0 1.245189 9.874591 0.659130 29 6 0 0.256635 10.669364 0.100961 30 6 0 -0.860705 10.970376 0.873281 31 6 0 -0.943754 10.468668 2.161029 32 1 0 4.072739 11.744220 5.955820 33 1 0 0.845922 12.498887 3.437770 34 1 0 1.017187 8.018940 5.297465 35 1 0 -2.197842 8.911710 4.109476 36 1 0 -2.752781 7.038145 8.926541 37 1 0 -1.053562 6.817847 10.477044 38 1 0 0.587976 5.796977 12.009898 39 1 0 3.171714 4.944735 8.683194 40 1 0 1.506397 5.947886 7.139679 41 1 0 1.959970 8.766576 2.354903 42 1 0 0.366799 11.039893 -0.910998 43 1 0 -1.666934 11.587405 0.494321 44 1 0 -0.928725 11.038044 4.887290 45 1 0 -0.183381 10.043585 6.160902 46 1 0 -0.398690 6.477206 3.647630 47 1 0 -2.175111 6.444824 3.602900 48 1 0 -1.273775 7.373844 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810746 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670119 4.225452 4.794527 0.000000 5 N 5.451641 3.867117 5.505349 2.815400 0.000000 6 N 5.960551 5.166402 6.111251 3.060954 1.347826 7 N 7.639507 5.310053 5.393160 4.404089 2.188708 8 N 2.556190 5.209858 7.475820 2.817025 4.361944 9 N 9.345987 12.642611 13.326362 9.087900 10.155161 10 C 7.238192 5.827331 6.001693 3.996200 2.079849 11 C 6.595588 4.004953 5.040198 3.731842 1.347073 12 C 4.076983 2.994266 5.793736 2.417205 1.447062 13 C 4.023616 2.865827 4.881197 1.402894 2.477227 14 C 2.840362 2.976447 5.885889 2.438194 3.838432 15 C 3.720579 3.835140 5.635428 2.917131 5.022882 16 C 1.736437 4.166705 7.190567 2.964317 4.260398 17 C 1.717912 6.238169 9.566617 5.032130 5.925719 18 C 2.540383 6.273261 8.849635 4.138599 5.333649 19 C 8.191569 11.527625 12.418412 8.057810 9.158752 20 C 3.985553 7.568801 9.580832 4.825052 6.040907 21 C 4.699343 8.633550 10.922378 6.141468 7.026917 22 C 6.073927 9.868247 11.742426 7.031895 7.936908 23 C 6.757825 10.155964 11.355241 6.836143 7.982924 24 C 6.292912 9.274048 10.072403 5.684881 7.129730 25 C 4.976892 7.950931 9.112605 4.546639 6.107086 26 C 5.236919 2.371300 3.619019 2.351409 2.971908 27 C 6.417851 3.623081 2.345834 2.644314 3.585694 28 C 7.574774 4.074995 1.341005 4.030285 4.588518 29 C 7.794430 3.615893 2.347044 4.940278 5.065952 30 C 6.857578 2.344731 3.605648 4.789936 4.649576 31 C 5.537872 1.354906 4.061305 3.675030 3.639858 32 H 8.034120 6.901151 6.642074 4.721646 3.120891 33 H 6.760434 3.395804 4.802926 4.210769 2.135760 34 H 4.205369 4.773923 5.746112 0.972758 3.140717 35 H 2.828370 2.243373 6.199589 3.356157 4.131412 36 H 2.455134 7.140614 10.644111 6.096379 6.853014 37 H 4.420620 8.617427 11.419646 6.632836 7.269985 38 H 6.775505 10.720859 12.782146 8.052013 8.784328 39 H 7.120269 9.737904 9.944862 5.875572 7.462938 40 H 4.914759 7.351024 8.118758 3.696903 5.610837 41 H 6.586726 4.512665 2.588674 2.254838 3.700620 42 H 8.827162 4.507285 2.583996 5.982533 6.027942 43 H 7.275891 2.555011 4.507107 5.755971 5.383191 44 H 4.111777 2.295068 6.112469 3.357627 2.080644 45 H 3.526818 3.830499 6.738972 2.718771 2.043214 46 H 4.207038 4.674912 5.559628 2.566789 5.119151 47 H 3.479345 4.404847 6.604569 3.910224 5.938444 48 H 4.615468 3.536409 4.889424 3.290647 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405692 0.000000 9 N 9.177426 11.272427 7.630927 0.000000 10 C 1.319218 1.359549 5.720185 9.960047 0.000000 11 C 2.202878 1.318052 5.640455 11.334973 2.086253 12 C 2.428616 3.600623 3.343670 10.006066 3.468297 13 C 3.282242 4.354645 2.974706 10.029492 4.250829 14 C 4.603913 5.853076 2.480030 10.054717 5.700596 15 C 5.696971 6.841716 3.169472 10.357611 6.707055 16 C 4.717212 6.410201 1.300509 8.887025 5.976554 17 C 6.056548 8.053298 2.307886 7.753945 7.374229 18 C 5.254231 7.365547 1.381111 6.861773 6.557978 19 C 8.247671 10.397982 6.490367 1.157463 9.113787 20 C 5.635981 7.865962 2.466337 5.387514 6.860041 21 C 6.546178 8.797815 3.730684 4.830940 7.734441 22 C 7.268095 9.521966 4.876205 3.507834 8.350114 23 C 7.186996 9.399067 5.083943 2.596179 8.171429 24 C 6.365336 8.529333 4.251003 3.510837 7.343786 25 C 5.534551 7.720374 2.869712 4.834515 6.643737 26 C 3.992314 4.266893 4.441659 11.393027 4.587091 27 C 4.337159 4.297051 5.230354 11.618137 4.655450 28 C 5.409010 4.840126 6.579271 12.950007 5.483266 29 C 6.104364 5.325971 7.232528 14.005819 6.175504 30 C 5.864745 5.297521 6.688166 13.827656 6.123239 31 C 4.876346 4.788327 5.350246 12.582647 5.378706 32 H 2.098565 2.150842 6.344185 9.674568 1.080385 33 H 3.230979 2.148501 6.123946 12.272588 3.147721 34 H 3.130884 4.877377 2.023055 8.196993 4.237148 35 H 5.105588 6.117025 3.321579 10.946898 6.145491 36 H 6.932630 8.954756 3.349820 7.703172 8.239690 37 H 6.911703 9.119117 4.066203 5.637297 8.128199 38 H 8.099690 10.338050 5.836170 3.483491 9.153917 39 H 6.624395 8.674180 4.894678 3.489133 7.477788 40 H 5.118942 7.192565 2.519458 5.651796 6.197604 41 H 4.123088 4.345929 5.001582 10.847169 4.440240 42 H 7.042410 6.034600 8.308230 15.017952 6.986519 43 H 6.661947 5.989367 7.432217 14.714599 6.902752 44 H 3.259391 3.979994 4.039771 10.911116 4.128402 45 H 2.504560 4.191965 2.723079 9.139579 3.742408 46 H 5.560767 6.838815 2.974303 9.622611 6.552441 47 H 6.609016 7.846259 3.468906 10.533250 7.683287 48 H 6.028164 6.827841 4.174231 11.317490 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822706 3.914671 2.549686 1.534522 0.000000 16 C 5.430869 2.956597 2.519849 1.506411 2.483349 17 C 7.213148 4.763338 4.814482 3.913881 4.678566 18 C 6.663068 4.352670 4.273820 3.671172 4.347923 19 C 10.375009 8.932739 8.948889 8.928048 9.261679 20 C 7.379221 5.329543 5.293729 4.938771 5.480241 21 C 8.365620 6.359029 6.528089 6.144455 6.770246 22 C 9.247347 7.439746 7.599396 7.344422 7.884479 23 C 9.247065 7.634381 7.638515 7.541372 7.924506 24 C 8.364054 6.803384 6.618800 6.603730 6.863871 25 C 7.384362 5.606188 5.361125 5.240572 5.553013 26 C 3.205692 2.504699 1.524033 2.531523 3.010242 27 C 3.563759 3.561935 2.535709 3.626290 3.682863 28 C 4.199991 4.691983 3.806509 4.772756 4.695393 29 C 4.524827 5.047551 4.346576 5.123206 5.149157 30 C 4.242785 4.364587 3.842772 4.415540 4.690377 31 C 3.589832 3.090095 2.554055 3.111795 3.649891 32 H 3.129050 4.453272 5.177146 6.603831 7.549710 33 H 1.081621 2.862440 3.524224 4.819362 5.837309 34 H 4.268226 2.617538 1.931585 2.542249 3.114037 35 H 4.899232 2.769259 2.166084 1.093398 2.161027 36 H 8.139362 5.721740 5.872916 4.949940 5.678913 37 H 8.602130 6.501585 6.806668 6.302926 7.046978 38 H 10.085921 8.298521 8.558917 8.276396 8.866785 39 H 8.617423 7.270630 6.970660 7.085674 7.207306 40 H 6.830948 5.126489 4.649488 4.615093 4.773675 41 H 3.850608 3.808925 2.735909 3.877730 3.826518 42 H 5.347969 6.092030 5.429414 6.175790 6.119878 43 H 4.909743 5.041609 4.687472 5.084967 5.407188 44 H 2.750827 1.091679 2.187206 2.820509 4.242217 45 H 3.314892 1.091709 2.179466 2.760033 4.183190 46 H 5.977156 4.191802 2.764449 2.162653 1.091702 47 H 6.787793 4.714124 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265627 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456650 2.420234 25 C 4.154307 3.756811 2.486502 3.724373 1.399728 26 C 3.861528 6.237675 5.764882 10.338646 6.787227 27 C 4.890996 7.260247 6.598828 10.626962 7.436415 28 C 6.141499 8.544426 7.948745 11.976801 8.818223 29 C 6.575618 8.973492 8.566964 12.993194 9.585392 30 C 5.852707 8.172990 7.947438 12.766190 9.097028 31 C 4.503405 6.807096 6.584411 11.502306 7.754229 32 H 6.765171 7.987431 7.079936 8.921695 7.171893 33 H 5.695447 7.607685 7.195571 11.282158 8.062638 34 H 2.528597 4.285038 3.268254 7.144370 3.860614 35 H 2.120204 4.255056 4.326944 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772194 4.022553 2.682771 4.600786 2.148847 41 H 4.930734 7.192731 6.354897 9.899629 7.007734 42 H 7.641418 10.040518 9.645605 14.019810 10.659512 43 H 6.483966 8.708285 8.626727 13.635174 9.850060 44 H 3.354173 5.081558 4.947950 9.821569 6.066600 45 H 2.562943 3.917244 3.497401 8.054335 4.422365 46 H 2.755920 4.794813 4.180337 8.563342 5.076362 47 H 2.696831 4.495044 4.398514 9.429390 5.584027 48 H 3.437351 5.711746 5.402554 10.237572 6.526037 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043976 9.095302 9.064660 7.974337 6.757390 27 C 8.753696 9.675563 9.449541 8.246396 7.150928 28 C 10.135480 11.061967 10.819595 9.598899 8.523069 29 C 10.860859 11.886315 11.773401 10.611627 9.455953 30 C 10.304109 11.426251 11.474090 10.408325 9.168024 31 C 8.939536 10.082261 10.184390 9.166560 7.897608 32 H 7.961481 8.409818 8.122317 7.342179 6.832969 33 H 9.074359 10.042601 10.102556 9.204830 8.143710 34 H 5.179026 6.061213 5.892628 4.777440 3.602338 35 H 6.795756 8.068046 8.396392 7.547400 6.171040 36 H 2.926238 4.245352 5.259350 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346647 9.153982 8.794082 7.535897 6.541437 42 H 11.940598 12.956673 12.818192 11.637396 10.501587 43 H 11.006194 12.180328 12.314499 11.298474 10.026338 44 H 7.009811 8.170417 8.493576 7.737310 6.503313 45 H 5.354460 6.448466 6.740260 6.029040 4.845158 46 H 6.433736 7.419233 7.289224 6.132053 4.900415 47 H 6.785129 7.937619 8.078461 7.110165 5.798205 48 H 7.830439 8.931651 8.923171 7.811641 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489725 6.288520 7.070880 7.125300 33 H 3.023665 3.474705 3.842809 3.850806 3.438826 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739621 4.020372 4.968550 5.018167 4.061896 36 H 7.288568 8.333960 9.611414 10.006657 9.159552 37 H 8.325753 9.173684 10.536573 11.145129 10.464844 38 H 10.067714 10.692661 12.078858 12.871392 12.364747 39 H 8.215991 8.306820 9.612522 10.720251 10.656617 40 H 5.950237 6.228658 7.581870 8.567252 8.372354 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894575 4.944689 4.015155 45 H 3.456323 4.470862 5.686728 6.108036 5.410790 46 H 3.350495 3.703008 4.814115 5.530145 5.300854 47 H 4.011208 4.738131 5.668116 6.001975 5.446018 48 H 2.670070 3.182467 3.949124 4.294567 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992457 4.162024 0.000000 34 H 4.436630 4.862873 4.853629 0.000000 35 H 2.791648 7.124064 4.752213 3.541860 0.000000 36 H 7.798283 8.806818 8.537972 5.323984 5.198299 37 H 9.082767 8.425531 9.243031 5.706020 6.799967 38 H 11.007775 9.174155 10.884094 7.083650 8.937506 39 H 9.486282 7.381287 9.486252 5.055282 8.092460 40 H 7.157350 6.448652 7.553540 2.814666 5.629189 41 H 3.371398 5.128037 4.042753 3.179068 4.515196 42 H 3.388391 7.834747 4.611942 6.934997 6.025920 43 H 2.133654 7.924419 3.976071 6.558098 4.528858 44 H 2.785124 5.162857 2.717452 3.615219 2.595563 45 H 4.093636 4.587895 3.808336 2.507204 3.089910 46 H 4.294048 7.284426 6.152540 2.665260 3.062199 47 H 4.448208 8.523817 6.767983 3.942101 2.518465 48 H 3.120797 7.771674 5.644160 3.757225 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879645 10.194107 7.491465 5.571788 42 H 11.069008 12.228271 13.945847 11.707562 9.593780 43 H 9.642467 11.080599 13.085190 11.601518 9.275505 44 H 5.970085 7.005069 8.972219 8.267460 6.075589 45 H 4.825271 5.458175 7.269073 6.604308 4.537411 46 H 5.807176 6.869191 8.447706 6.360279 4.012971 47 H 5.387660 6.975017 8.873104 7.526498 5.129254 48 H 6.709967 8.108907 9.924256 8.078643 5.685076 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941256 4.488310 0.000000 45 H 4.550861 7.162898 6.057595 1.779488 0.000000 46 H 3.532087 6.495012 6.137259 4.755937 4.368290 47 H 4.903766 6.924684 6.030560 4.929585 4.843702 48 H 3.521087 5.198983 4.637144 4.447559 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723255 0.0649613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2243450453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72323.chk" B after Tr= 0.000024 -0.000016 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3230 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2790 2671. Error on total polarization charges = 0.00520 SCF Done: E(RM062X) = -1794.87102117 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000216 -0.000004488 -0.000002178 2 9 -0.000001190 -0.000001851 -0.000000511 3 9 0.000001981 0.000004370 0.000001483 4 8 0.000000718 0.000001041 0.000000589 5 7 -0.000003058 0.000001304 0.000001305 6 7 -0.000002663 0.000001763 0.000001715 7 7 -0.000003913 0.000002532 0.000002509 8 7 0.000000686 -0.000001441 -0.000000937 9 7 0.000001149 0.000001692 0.000000227 10 6 -0.000003846 0.000003868 0.000003211 11 6 -0.000004054 0.000002036 0.000002430 12 6 -0.000001809 -0.000000670 0.000000205 13 6 -0.000000372 0.000000245 0.000000102 14 6 0.000001404 -0.000001517 -0.000000964 15 6 0.000002862 -0.000001145 -0.000001330 16 6 0.000000471 -0.000002224 -0.000001160 17 6 0.000000016 -0.000003809 -0.000001743 18 6 0.000000472 -0.000002318 -0.000001370 19 6 0.000001287 0.000000840 0.000000475 20 6 0.000000631 -0.000001434 -0.000000808 21 6 -0.000000086 -0.000002261 -0.000001228 22 6 0.000000056 -0.000001417 -0.000000846 23 6 0.000000904 0.000000188 -0.000000244 24 6 0.000001467 0.000001071 -0.000000099 25 6 0.000001491 0.000000167 -0.000000330 26 6 0.000000175 0.000000606 0.000000050 27 6 0.000001181 0.000002130 0.000000751 28 6 0.000000936 0.000002844 0.000001133 29 6 0.000000773 0.000001884 0.000000551 30 6 -0.000000207 0.000000183 0.000000286 31 6 -0.000000502 -0.000000384 -0.000000106 32 1 -0.000004060 0.000004251 0.000003331 33 1 -0.000003480 0.000001445 0.000001690 34 1 0.000000671 0.000000928 0.000000096 35 1 0.000000290 -0.000002474 -0.000001401 36 1 -0.000000239 -0.000004899 -0.000002290 37 1 -0.000000904 -0.000003408 -0.000001399 38 1 -0.000000534 -0.000002057 -0.000000798 39 1 0.000002406 0.000002175 0.000000375 40 1 0.000002068 0.000000786 -0.000000260 41 1 0.000001462 0.000003129 0.000001006 42 1 0.000000687 0.000002313 0.000000966 43 1 -0.000000807 -0.000000596 -0.000000048 44 1 -0.000002737 -0.000001246 0.000000054 45 1 -0.000002201 -0.000000793 0.000000326 46 1 0.000003486 -0.000000174 -0.000001180 47 1 0.000003518 -0.000002349 -0.000002213 48 1 0.000003196 -0.000000838 -0.000001420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000094 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 5.28D-11 DEPred=-3.44D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00373 0.00488 0.00612 0.00709 Eigenvalues --- 0.01024 0.01116 0.01299 0.01579 0.01665 Eigenvalues --- 0.01801 0.01871 0.01990 0.02100 0.02116 Eigenvalues --- 0.02154 0.02162 0.02193 0.02202 0.02205 Eigenvalues --- 0.02209 0.02223 0.02231 0.02237 0.02245 Eigenvalues --- 0.02262 0.02273 0.02289 0.02325 0.02490 Eigenvalues --- 0.02514 0.02892 0.03602 0.04576 0.04863 Eigenvalues --- 0.05078 0.05257 0.05419 0.05513 0.05642 Eigenvalues --- 0.05724 0.05983 0.06647 0.06739 0.07492 Eigenvalues --- 0.07755 0.08308 0.09009 0.09603 0.12984 Eigenvalues --- 0.14915 0.15541 0.15841 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16028 0.16060 0.16166 0.16882 0.18112 Eigenvalues --- 0.18962 0.20151 0.22015 0.22068 0.22391 Eigenvalues --- 0.22763 0.22983 0.23525 0.23960 0.24271 Eigenvalues --- 0.24685 0.24852 0.24969 0.25012 0.25450 Eigenvalues --- 0.25678 0.25858 0.26234 0.27765 0.28549 Eigenvalues --- 0.29288 0.29574 0.30318 0.31572 0.32451 Eigenvalues --- 0.33172 0.33556 0.34026 0.34552 0.34639 Eigenvalues --- 0.34770 0.34882 0.35081 0.35394 0.35490 Eigenvalues --- 0.35539 0.35552 0.35588 0.35646 0.35789 Eigenvalues --- 0.35975 0.36036 0.36376 0.36608 0.36994 Eigenvalues --- 0.39561 0.40129 0.40745 0.42553 0.43075 Eigenvalues --- 0.43625 0.44212 0.45827 0.45958 0.46678 Eigenvalues --- 0.46974 0.47156 0.47673 0.47826 0.48044 Eigenvalues --- 0.48315 0.48988 0.51085 0.51145 0.52930 Eigenvalues --- 0.53690 0.54303 0.55086 0.57324 0.60126 Eigenvalues --- 0.65354 0.68462 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.34395846D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70584585D-03 Quartic linear search produced a step of -0.83928. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 -0.00000 -0.00000 -0.00000 3.28139 R2 3.24638 -0.00000 0.00000 -0.00000 0.00000 3.24638 R3 2.56040 0.00000 0.00000 -0.00000 0.00000 2.56040 R4 2.53413 0.00000 0.00000 0.00000 0.00000 2.53413 R5 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R6 1.83825 -0.00000 -0.00000 0.00000 -0.00000 1.83825 R7 2.54702 0.00000 0.00000 0.00000 0.00000 2.54702 R8 2.54560 -0.00000 -0.00000 0.00000 -0.00000 2.54560 R9 2.73455 0.00000 -0.00000 0.00000 -0.00000 2.73455 R10 2.49296 -0.00000 0.00000 -0.00000 0.00000 2.49296 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49076 0.00000 0.00000 0.00000 0.00000 2.49076 R13 2.45761 -0.00000 0.00000 0.00000 0.00000 2.45761 R14 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R15 2.18729 -0.00000 -0.00000 0.00000 -0.00000 2.18729 R16 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R17 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R18 2.92968 -0.00000 -0.00000 0.00000 -0.00000 2.92968 R19 2.06297 0.00000 0.00000 -0.00000 0.00000 2.06297 R20 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R21 2.94857 -0.00000 -0.00000 -0.00000 -0.00000 2.94857 R22 2.88001 0.00000 0.00000 -0.00000 0.00000 2.88001 R23 2.89983 -0.00000 -0.00000 0.00000 -0.00000 2.89983 R24 2.84670 0.00000 -0.00000 -0.00000 -0.00000 2.84670 R25 2.06622 0.00000 0.00000 -0.00000 0.00000 2.06622 R26 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R27 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R28 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06423 R29 2.58290 -0.00000 0.00000 -0.00000 0.00000 2.58290 R30 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 R31 2.78618 -0.00000 -0.00000 0.00000 -0.00000 2.78618 R32 2.71878 0.00000 0.00000 0.00000 0.00000 2.71878 R33 2.64634 -0.00000 -0.00000 0.00000 -0.00000 2.64634 R34 2.64510 -0.00000 -0.00000 -0.00000 -0.00000 2.64510 R35 2.61882 -0.00000 0.00000 0.00000 0.00000 2.61882 R36 2.05020 0.00000 0.00000 -0.00000 0.00000 2.05020 R37 2.64465 -0.00000 -0.00000 0.00000 -0.00000 2.64465 R38 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R39 2.64286 0.00000 0.00000 0.00000 0.00000 2.64286 R40 2.62106 -0.00000 -0.00000 0.00000 -0.00000 2.62106 R41 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.63444 0.00000 0.00000 0.00000 0.00000 2.63444 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.62048 0.00000 -0.00000 0.00000 -0.00000 2.62048 R46 2.04532 -0.00000 -0.00000 0.00000 -0.00000 2.04532 R47 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R48 2.62905 0.00000 0.00000 -0.00000 0.00000 2.62905 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R51 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56141 A2 1.87466 -0.00000 0.00000 -0.00000 0.00000 1.87466 A3 1.91385 -0.00000 0.00000 -0.00000 0.00000 1.91385 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26127 -0.00000 -0.00000 0.00000 -0.00000 2.26127 A6 1.78871 0.00000 0.00000 -0.00000 -0.00000 1.78871 A7 1.78642 0.00000 0.00000 -0.00000 0.00000 1.78642 A8 1.95565 0.00000 -0.00000 -0.00000 -0.00000 1.95565 A9 2.00866 -0.00000 -0.00000 0.00000 -0.00000 2.00866 A10 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A11 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A12 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92708 A13 2.14261 0.00000 0.00000 -0.00000 0.00000 2.14261 A14 2.21348 -0.00000 -0.00000 0.00000 -0.00000 2.21348 A15 1.94478 0.00000 0.00000 -0.00000 0.00000 1.94479 A16 1.90734 -0.00000 -0.00000 0.00000 -0.00000 1.90734 A17 1.85599 -0.00000 0.00000 0.00000 0.00000 1.85599 A18 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A19 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A20 1.90550 0.00000 -0.00000 0.00000 -0.00000 1.90550 A21 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A22 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.92190 -0.00000 -0.00000 0.00000 0.00000 1.92190 A25 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93629 0.00000 -0.00000 -0.00000 -0.00000 1.93629 A28 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92846 A29 1.88724 -0.00000 0.00000 0.00000 0.00000 1.88724 A30 1.91107 -0.00000 0.00000 -0.00000 -0.00000 1.91107 A31 1.91101 0.00000 0.00000 -0.00000 0.00000 1.91101 A32 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A33 1.91496 -0.00000 -0.00000 0.00000 0.00000 1.91496 A34 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A35 1.92804 0.00000 0.00000 -0.00000 0.00000 1.92804 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89767 -0.00000 -0.00000 0.00000 -0.00000 1.89767 A38 1.89484 -0.00000 0.00000 0.00000 0.00000 1.89484 A39 1.98739 -0.00000 0.00000 0.00000 0.00000 1.98739 A40 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A41 2.16388 -0.00000 -0.00000 -0.00000 -0.00000 2.16387 A42 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A43 2.11192 0.00000 0.00000 -0.00000 0.00000 2.11192 A44 2.24474 0.00000 0.00000 0.00000 0.00000 2.24474 A45 1.99405 0.00000 0.00000 -0.00000 0.00000 1.99405 A46 2.08457 -0.00000 -0.00000 -0.00000 -0.00000 2.08457 A47 2.20446 -0.00000 -0.00000 0.00000 -0.00000 2.20446 A48 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A49 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A50 2.08094 0.00000 0.00000 -0.00000 0.00000 2.08094 A51 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A52 2.09667 -0.00000 -0.00000 0.00000 0.00000 2.09667 A53 2.08062 -0.00000 0.00000 -0.00000 0.00000 2.08062 A54 2.08770 0.00000 0.00000 -0.00000 0.00000 2.08770 A55 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A56 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A57 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A58 2.09359 0.00000 -0.00000 -0.00000 -0.00000 2.09359 A59 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A60 2.08884 0.00000 0.00000 -0.00000 0.00000 2.08884 A61 2.09064 -0.00000 -0.00000 0.00000 -0.00000 2.09064 A62 2.10371 0.00000 0.00000 0.00000 0.00000 2.10371 A63 2.10426 -0.00000 -0.00000 0.00000 -0.00000 2.10426 A64 2.08171 0.00000 -0.00000 0.00000 -0.00000 2.08171 A65 2.09719 0.00000 0.00000 -0.00000 0.00000 2.09719 A66 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A67 2.13000 -0.00000 -0.00000 -0.00000 -0.00000 2.13000 A68 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A69 2.08824 -0.00000 -0.00000 0.00000 -0.00000 2.08824 A70 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A71 2.10172 0.00000 0.00000 -0.00000 -0.00000 2.10172 A72 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 A73 2.07324 -0.00000 -0.00000 0.00000 -0.00000 2.07324 A74 2.13956 0.00000 0.00000 -0.00000 0.00000 2.13956 A75 2.06394 -0.00000 -0.00000 0.00000 -0.00000 2.06394 A76 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A77 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A78 2.07842 0.00000 0.00000 -0.00000 0.00000 2.07842 A79 2.12536 0.00000 0.00000 -0.00000 0.00000 2.12536 A80 2.07940 -0.00000 -0.00000 0.00000 -0.00000 2.07940 A81 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A82 2.05458 0.00000 -0.00000 0.00000 0.00000 2.05458 A83 2.14863 -0.00000 0.00000 0.00000 0.00000 2.14863 A84 3.14014 0.00000 0.00000 -0.00000 0.00000 3.14014 A85 3.14359 0.00000 0.00000 -0.00000 -0.00000 3.14359 D1 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D2 3.12137 0.00000 0.00001 -0.00000 0.00001 3.12137 D3 0.00747 -0.00000 -0.00000 0.00000 -0.00000 0.00747 D4 -3.10957 -0.00000 0.00000 0.00000 0.00000 -3.10957 D5 1.16886 -0.00000 0.00001 0.00001 0.00001 1.16887 D6 -0.95556 0.00000 0.00001 0.00001 0.00001 -0.95555 D7 -3.05166 0.00000 0.00001 0.00001 0.00001 -3.05164 D8 0.00807 0.00000 0.00000 -0.00000 0.00000 0.00807 D9 3.07891 0.00000 0.00000 -0.00000 -0.00000 3.07891 D10 -0.01013 0.00000 0.00000 -0.00000 0.00000 -0.01013 D11 3.13684 -0.00000 -0.00000 0.00000 0.00000 3.13684 D12 -3.07274 0.00000 0.00000 0.00000 0.00001 -3.07273 D13 0.07424 -0.00000 0.00000 0.00000 0.00000 0.07424 D14 -1.58703 0.00000 0.00001 0.00000 0.00001 -1.58702 D15 2.55854 0.00000 0.00001 0.00000 0.00001 2.55856 D16 0.50385 0.00000 0.00002 0.00000 0.00002 0.50387 D17 1.46810 0.00000 0.00001 -0.00000 0.00001 1.46810 D18 -0.66951 0.00000 0.00001 -0.00000 0.00001 -0.66950 D19 -2.72420 0.00000 0.00001 -0.00000 0.00001 -2.72419 D20 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D21 3.13123 0.00000 0.00000 -0.00000 0.00000 3.13123 D22 -0.00208 0.00000 0.00001 -0.00000 0.00001 -0.00208 D23 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D24 0.00720 -0.00000 -0.00001 0.00000 -0.00000 0.00720 D25 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D26 -0.00576 -0.00000 -0.00000 0.00000 0.00000 -0.00576 D27 -3.12773 -0.00000 -0.00001 0.00000 -0.00001 -3.12774 D28 0.01187 -0.00000 -0.00000 0.00000 -0.00000 0.01187 D29 3.13904 0.00000 -0.00000 0.00000 -0.00000 3.13904 D30 0.92123 0.00000 0.00000 -0.00000 -0.00000 0.92123 D31 3.05094 -0.00000 0.00000 -0.00000 -0.00000 3.05094 D32 -1.11660 -0.00000 0.00000 -0.00000 -0.00000 -1.11660 D33 3.04598 0.00000 0.00000 -0.00000 -0.00000 3.04598 D34 -1.10749 -0.00000 -0.00000 -0.00000 -0.00000 -1.10749 D35 1.00815 -0.00000 -0.00000 -0.00000 -0.00000 1.00815 D36 -1.13201 0.00000 -0.00000 -0.00000 -0.00000 -1.13201 D37 0.99770 -0.00000 -0.00000 -0.00000 -0.00000 0.99770 D38 3.11334 -0.00000 -0.00000 -0.00000 -0.00000 3.11334 D39 -0.99681 -0.00000 0.00001 0.00000 0.00001 -0.99680 D40 1.12614 -0.00000 0.00001 0.00000 0.00001 1.12615 D41 -3.09267 -0.00000 0.00001 0.00000 0.00001 -3.09266 D42 -3.11765 0.00000 0.00001 0.00001 0.00001 -3.11764 D43 -0.99470 0.00000 0.00001 0.00000 0.00001 -0.99469 D44 1.06967 0.00000 0.00001 0.00000 0.00001 1.06968 D45 1.06249 -0.00000 0.00001 0.00000 0.00001 1.06250 D46 -3.09775 -0.00000 0.00001 0.00000 0.00001 -3.09774 D47 -1.03338 -0.00000 0.00001 0.00000 0.00001 -1.03337 D48 -0.03124 -0.00000 -0.00000 0.00000 0.00000 -0.03124 D49 -3.13566 -0.00000 -0.00000 0.00000 0.00000 -3.13566 D50 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 D51 -1.06552 0.00000 -0.00000 0.00000 0.00000 -1.06552 D52 -2.13077 -0.00000 0.00000 0.00000 0.00000 -2.13077 D53 1.04799 -0.00000 0.00000 0.00000 0.00000 1.04799 D54 1.01045 0.00000 0.00001 0.00001 0.00001 1.01046 D55 3.10587 0.00000 0.00001 0.00001 0.00001 3.10588 D56 -1.08148 0.00000 0.00001 0.00001 0.00001 -1.08147 D57 -1.12266 -0.00000 0.00001 0.00001 0.00002 -1.12265 D58 0.97276 0.00000 0.00001 0.00001 0.00002 0.97277 D59 3.06859 0.00000 0.00001 0.00001 0.00002 3.06861 D60 3.09210 -0.00000 0.00001 0.00001 0.00001 3.09211 D61 -1.09567 -0.00000 0.00001 0.00001 0.00001 -1.09565 D62 1.00017 0.00000 0.00001 0.00001 0.00001 1.00018 D63 2.35393 -0.00000 -0.00004 -0.00001 -0.00005 2.35388 D64 -0.80885 -0.00000 -0.00003 -0.00001 -0.00004 -0.80889 D65 -1.79147 -0.00000 -0.00004 -0.00001 -0.00005 -1.79152 D66 1.32893 -0.00000 -0.00003 -0.00001 -0.00004 1.32889 D67 0.29060 -0.00000 -0.00004 -0.00001 -0.00005 0.29056 D68 -2.87218 -0.00000 -0.00003 -0.00001 -0.00004 -2.87222 D69 -0.01240 0.00000 0.00000 -0.00000 0.00000 -0.01240 D70 -3.13841 0.00000 0.00000 -0.00000 0.00000 -3.13840 D71 3.10226 0.00000 -0.00000 0.00000 -0.00000 3.10226 D72 -0.02374 -0.00000 -0.00000 -0.00000 -0.00000 -0.02374 D73 2.85327 -0.00000 -0.00001 0.00001 0.00000 2.85327 D74 -0.29069 -0.00000 -0.00001 0.00001 0.00000 -0.29069 D75 -0.30465 -0.00000 -0.00001 0.00001 0.00000 -0.30465 D76 2.83458 -0.00000 -0.00001 0.00001 0.00000 2.83458 D77 3.12640 -0.00000 -0.00000 0.00000 0.00000 3.12640 D78 -0.03582 -0.00000 -0.00000 0.00000 0.00000 -0.03582 D79 -0.01284 0.00000 -0.00000 0.00000 -0.00000 -0.01284 D80 3.10813 -0.00000 -0.00000 0.00000 -0.00000 3.10813 D81 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D82 0.00499 0.00000 0.00000 -0.00000 0.00000 0.00499 D83 0.00948 0.00000 0.00000 -0.00000 -0.00000 0.00948 D84 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D85 0.00699 -0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13863 -0.00000 -0.00000 0.00000 -0.00000 3.13863 D87 -3.11416 -0.00000 0.00000 -0.00000 0.00000 -3.11416 D88 0.01748 0.00000 0.00000 -0.00000 0.00000 0.01748 D89 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 D90 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D91 0.00863 0.00000 0.00000 -0.00000 0.00000 0.00863 D92 -3.12941 0.00000 0.00000 -0.00000 0.00000 -3.12941 D93 3.13953 -0.00000 -0.00000 0.00000 -0.00000 3.13953 D94 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D95 -0.00562 0.00000 -0.00000 -0.00000 -0.00000 -0.00562 D96 3.13863 0.00000 -0.00000 -0.00000 -0.00000 3.13863 D97 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 D98 -3.13507 0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D99 3.13856 -0.00000 -0.00000 0.00000 0.00000 3.13856 D100 0.00384 0.00000 -0.00000 -0.00000 -0.00000 0.00384 D101 -3.10694 0.00000 -0.00000 -0.00000 -0.00000 -3.10695 D102 0.02440 -0.00000 -0.00000 -0.00000 -0.00000 0.02440 D103 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D104 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D105 -0.02408 0.00000 0.00000 0.00000 0.00000 -0.02408 D106 3.10446 -0.00000 0.00000 0.00000 0.00000 3.10446 D107 -3.12967 0.00000 0.00000 -0.00000 0.00000 -3.12967 D108 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D109 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D112 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D113 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D114 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D115 -0.00170 -0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D116 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D117 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D118 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D119 -3.14019 0.00000 -0.00000 0.00000 -0.00000 -3.14019 D120 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D123 -0.01032 -0.00000 -0.00000 0.00000 -0.00000 -0.01032 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.419210D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7364 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7179 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3549 -DE/DX = 0.0 ! ! R4 R(3,28) 1.341 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4029 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9728 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3478 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3471 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4471 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3192 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3181 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3005 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3811 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1575 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0804 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0816 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5503 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0917 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0917 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5603 -DE/DX = 0.0 ! ! R22 R(13,26) 1.524 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5345 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5064 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0934 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0917 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3668 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4744 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4387 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4004 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3997 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0849 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3995 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0841 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3985 -DE/DX = 0.0 ! ! R40 R(24,25) 1.387 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0842 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0838 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3941 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3947 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0823 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3858 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3912 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0833 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0837 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4619 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.4102 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6557 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.6324 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.561 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4853 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3546 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0505 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.088 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6654 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2455 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4136 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7626 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.823 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.428 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.2823 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3403 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5577 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9463 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1771 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7693 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6243 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8337 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.1168 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.114 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3171 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9415 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4929 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.131 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4963 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4929 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.229 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.7194 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3821 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4687 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.9339 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.7285 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5666 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8688 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.1405 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9808 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3636 -DE/DX = 0.0 ! ! A43 A(1,17,36) 121.0044 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6143 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2508 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4372 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3062 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9965 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7743 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2291 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6481 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1305 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.211 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6165 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5902 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7908 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7905 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9538 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2554 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6816 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7848 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.5335 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5654 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2732 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.1602 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6095 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.04 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.318 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6471 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.9306 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4197 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6245 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.7878 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5876 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2551 -DE/DX = 0.0 ! ! A76 A(28,29,42) 119.9922 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.7527 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0847 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.7744 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1409 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1696 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.719 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1074 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9166 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1143 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0579 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8416 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.428 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1655 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 66.9713 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -54.7489 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -174.8464 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.4626 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.4084 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5802 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.728 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0544 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.2537 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.9295 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.5946 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.8695 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.1162 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.3597 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.0848 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2133 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4064 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.119 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.732 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4125 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.9112 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3299 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.206 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6802 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8536 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.7826 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.806 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.9767 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.522 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.4547 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.7626 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.8594 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.1639 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.3812 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.1122 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.5238 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.1963 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -178.6277 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -56.9917 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.2882 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8766 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.4873 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.2075 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.7896 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.6602 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.8206 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0499 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.0841 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0453 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.8951 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9538 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.9636 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.3229 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.7358 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.8184 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1651 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7763 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3063 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.8676 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.3462 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.6466 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1397 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.6476 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.5661 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7107 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8173 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7464 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3603 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.4803 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.6555 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.455 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.4093 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1295 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -2.0525 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7355 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0825 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3238 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.2861 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5429 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8472 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4003 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8303 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4284 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.0016 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9289 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1328 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4942 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3019 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.882 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0346 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3222 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8304 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0197 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6261 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8265 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2201 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.0149 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.3979 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0465 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3663 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3795 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.8727 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3167 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0645 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9965 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1292 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.5937 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.2806 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9716 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0644 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0975 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8097 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0141 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9338 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9195 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0284 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3582 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0957 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5911 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964135 7.929881 6.648863 2 9 0 -2.037566 10.789951 2.893234 3 9 0 2.327125 9.578267 -0.075649 4 8 0 1.106913 8.410588 4.411566 5 7 0 1.141276 11.148657 5.065995 6 7 0 2.166213 10.869294 5.895510 7 7 0 2.746658 12.497942 4.439400 8 7 0 -0.478321 7.356350 6.487919 9 7 0 3.707286 4.247095 12.059658 10 6 0 3.101889 11.703068 5.483603 11 6 0 1.508042 12.114886 4.201998 12 6 0 -0.087003 10.386182 5.128833 13 6 0 -0.047952 9.169275 4.169091 14 6 0 -1.328001 8.296901 4.356263 15 6 0 -1.292903 7.067533 3.438559 16 6 0 -1.457417 7.850996 5.789334 17 6 0 -2.195866 7.247606 8.025629 18 6 0 -0.874424 7.014056 7.765966 19 6 0 2.936644 4.718737 11.336204 20 6 0 0.109127 6.433437 8.698339 21 6 0 -0.140627 6.390709 10.075607 22 6 0 0.781058 5.827097 10.943559 23 6 0 1.976464 5.303347 10.438322 24 6 0 2.241987 5.350268 9.066017 25 6 0 1.311271 5.912931 8.205227 26 6 0 0.046130 9.669477 2.732559 27 6 0 1.161504 9.374752 1.949899 28 6 0 1.245189 9.874591 0.659130 29 6 0 0.256635 10.669364 0.100961 30 6 0 -0.860705 10.970376 0.873281 31 6 0 -0.943754 10.468668 2.161029 32 1 0 4.072739 11.744220 5.955820 33 1 0 0.845922 12.498887 3.437770 34 1 0 1.017187 8.018940 5.297465 35 1 0 -2.197842 8.911710 4.109476 36 1 0 -2.752781 7.038145 8.926541 37 1 0 -1.053562 6.817847 10.477044 38 1 0 0.587976 5.796977 12.009898 39 1 0 3.171714 4.944735 8.683194 40 1 0 1.506397 5.947886 7.139679 41 1 0 1.959970 8.766576 2.354903 42 1 0 0.366799 11.039893 -0.910998 43 1 0 -1.666934 11.587405 0.494321 44 1 0 -0.928725 11.038044 4.887290 45 1 0 -0.183381 10.043585 6.160902 46 1 0 -0.398690 6.477206 3.647630 47 1 0 -2.175111 6.444824 3.602900 48 1 0 -1.273775 7.373844 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810746 0.000000 3 F 8.713993 5.415992 0.000000 4 O 4.670119 4.225452 4.794527 0.000000 5 N 5.451641 3.867117 5.505349 2.815400 0.000000 6 N 5.960551 5.166402 6.111251 3.060954 1.347826 7 N 7.639507 5.310053 5.393160 4.404089 2.188708 8 N 2.556190 5.209858 7.475820 2.817025 4.361944 9 N 9.345987 12.642611 13.326362 9.087900 10.155161 10 C 7.238192 5.827331 6.001693 3.996200 2.079849 11 C 6.595588 4.004953 5.040198 3.731842 1.347073 12 C 4.076983 2.994266 5.793736 2.417205 1.447062 13 C 4.023616 2.865827 4.881197 1.402894 2.477227 14 C 2.840362 2.976447 5.885889 2.438194 3.838432 15 C 3.720579 3.835140 5.635428 2.917131 5.022882 16 C 1.736437 4.166705 7.190567 2.964317 4.260398 17 C 1.717912 6.238169 9.566617 5.032130 5.925719 18 C 2.540383 6.273261 8.849635 4.138599 5.333649 19 C 8.191569 11.527625 12.418412 8.057810 9.158752 20 C 3.985553 7.568801 9.580832 4.825052 6.040907 21 C 4.699343 8.633550 10.922378 6.141468 7.026917 22 C 6.073927 9.868247 11.742426 7.031895 7.936908 23 C 6.757825 10.155964 11.355241 6.836143 7.982924 24 C 6.292912 9.274048 10.072403 5.684881 7.129730 25 C 4.976892 7.950931 9.112605 4.546639 6.107086 26 C 5.236919 2.371300 3.619019 2.351409 2.971908 27 C 6.417851 3.623081 2.345834 2.644314 3.585694 28 C 7.574774 4.074995 1.341005 4.030285 4.588518 29 C 7.794430 3.615893 2.347044 4.940278 5.065952 30 C 6.857578 2.344731 3.605648 4.789936 4.649576 31 C 5.537872 1.354906 4.061305 3.675030 3.639858 32 H 8.034120 6.901151 6.642074 4.721646 3.120891 33 H 6.760434 3.395804 4.802926 4.210769 2.135760 34 H 4.205369 4.773923 5.746112 0.972758 3.140717 35 H 2.828370 2.243373 6.199589 3.356157 4.131412 36 H 2.455134 7.140614 10.644111 6.096379 6.853014 37 H 4.420620 8.617427 11.419646 6.632836 7.269985 38 H 6.775505 10.720859 12.782146 8.052013 8.784328 39 H 7.120269 9.737904 9.944862 5.875572 7.462938 40 H 4.914759 7.351024 8.118758 3.696903 5.610837 41 H 6.586726 4.512665 2.588674 2.254838 3.700620 42 H 8.827162 4.507285 2.583996 5.982533 6.027942 43 H 7.275891 2.555011 4.507107 5.755971 5.383191 44 H 4.111777 2.295068 6.112469 3.357627 2.080644 45 H 3.526818 3.830499 6.738972 2.718771 2.043214 46 H 4.207038 4.674912 5.559628 2.566789 5.119151 47 H 3.479345 4.404847 6.604569 3.910224 5.938444 48 H 4.615468 3.536409 4.889424 3.290647 5.219335 6 7 8 9 10 6 N 0.000000 7 N 2.260457 0.000000 8 N 4.436811 6.405692 0.000000 9 N 9.177426 11.272427 7.630927 0.000000 10 C 1.319218 1.359549 5.720185 9.960047 0.000000 11 C 2.202878 1.318052 5.640455 11.334973 2.086253 12 C 2.428616 3.600623 3.343670 10.006066 3.468297 13 C 3.282242 4.354645 2.974706 10.029492 4.250829 14 C 4.603913 5.853076 2.480030 10.054717 5.700596 15 C 5.696971 6.841716 3.169472 10.357611 6.707055 16 C 4.717212 6.410201 1.300509 8.887025 5.976554 17 C 6.056548 8.053298 2.307886 7.753945 7.374229 18 C 5.254231 7.365547 1.381111 6.861773 6.557978 19 C 8.247671 10.397982 6.490367 1.157463 9.113787 20 C 5.635981 7.865962 2.466337 5.387514 6.860041 21 C 6.546178 8.797815 3.730684 4.830940 7.734441 22 C 7.268095 9.521966 4.876205 3.507834 8.350114 23 C 7.186996 9.399067 5.083943 2.596179 8.171429 24 C 6.365336 8.529333 4.251003 3.510837 7.343786 25 C 5.534551 7.720374 2.869712 4.834515 6.643737 26 C 3.992314 4.266893 4.441659 11.393027 4.587091 27 C 4.337159 4.297051 5.230354 11.618137 4.655450 28 C 5.409010 4.840126 6.579271 12.950007 5.483266 29 C 6.104364 5.325971 7.232528 14.005819 6.175504 30 C 5.864745 5.297521 6.688166 13.827656 6.123239 31 C 4.876346 4.788327 5.350246 12.582647 5.378706 32 H 2.098565 2.150842 6.344185 9.674568 1.080385 33 H 3.230979 2.148501 6.123946 12.272588 3.147721 34 H 3.130884 4.877377 2.023055 8.196993 4.237148 35 H 5.105588 6.117025 3.321579 10.946898 6.145491 36 H 6.932630 8.954756 3.349820 7.703172 8.239690 37 H 6.911703 9.119117 4.066203 5.637297 8.128199 38 H 8.099690 10.338050 5.836170 3.483491 9.153917 39 H 6.624395 8.674180 4.894678 3.489133 7.477788 40 H 5.118942 7.192565 2.519458 5.651796 6.197604 41 H 4.123088 4.345929 5.001582 10.847169 4.440240 42 H 7.042410 6.034600 8.308230 15.017952 6.986519 43 H 6.661947 5.989367 7.432217 14.714599 6.902752 44 H 3.259391 3.979994 4.039771 10.911116 4.128402 45 H 2.504560 4.191965 2.723079 9.139579 3.742408 46 H 5.560767 6.838815 2.974303 9.622611 6.552441 47 H 6.609016 7.846259 3.468906 10.533250 7.683287 48 H 6.028164 6.827841 4.174231 11.317490 6.888951 11 12 13 14 15 11 C 0.000000 12 C 2.528163 0.000000 13 C 3.331490 1.550320 0.000000 14 C 4.758565 2.549908 1.560318 0.000000 15 C 5.822706 3.914671 2.549686 1.534522 0.000000 16 C 5.430869 2.956597 2.519849 1.506411 2.483349 17 C 7.213148 4.763338 4.814482 3.913881 4.678566 18 C 6.663068 4.352670 4.273820 3.671172 4.347923 19 C 10.375009 8.932739 8.948889 8.928048 9.261679 20 C 7.379221 5.329543 5.293729 4.938771 5.480241 21 C 8.365620 6.359029 6.528089 6.144455 6.770246 22 C 9.247347 7.439746 7.599396 7.344422 7.884479 23 C 9.247065 7.634381 7.638515 7.541372 7.924506 24 C 8.364054 6.803384 6.618800 6.603730 6.863871 25 C 7.384362 5.606188 5.361125 5.240572 5.553013 26 C 3.205692 2.504699 1.524033 2.531523 3.010242 27 C 3.563759 3.561935 2.535709 3.626290 3.682863 28 C 4.199991 4.691983 3.806509 4.772756 4.695393 29 C 4.524827 5.047551 4.346576 5.123206 5.149157 30 C 4.242785 4.364587 3.842772 4.415540 4.690377 31 C 3.589832 3.090095 2.554055 3.111795 3.649891 32 H 3.129050 4.453272 5.177146 6.603831 7.549710 33 H 1.081621 2.862440 3.524224 4.819362 5.837309 34 H 4.268226 2.617538 1.931585 2.542249 3.114037 35 H 4.899232 2.769259 2.166084 1.093398 2.161027 36 H 8.139362 5.721740 5.872916 4.949940 5.678913 37 H 8.602130 6.501585 6.806668 6.302926 7.046978 38 H 10.085921 8.298521 8.558917 8.276396 8.866785 39 H 8.617423 7.270630 6.970660 7.085674 7.207306 40 H 6.830948 5.126489 4.649488 4.615093 4.773675 41 H 3.850608 3.808925 2.735909 3.877730 3.826518 42 H 5.347969 6.092030 5.429414 6.175790 6.119878 43 H 4.909743 5.041609 4.687472 5.084967 5.407188 44 H 2.750827 1.091679 2.187206 2.820509 4.242217 45 H 3.314892 1.091709 2.179466 2.760033 4.183190 46 H 5.977156 4.191802 2.764449 2.162653 1.091702 47 H 6.787793 4.714124 3.502572 2.171484 1.092275 48 H 5.787791 4.240591 2.809022 2.172626 1.092342 16 17 18 19 20 16 C 0.000000 17 C 2.431132 0.000000 18 C 2.224281 1.366814 0.000000 19 C 7.738642 6.610427 5.704325 0.000000 20 C 3.595253 2.535429 1.474384 4.230057 0.000000 21 C 4.715772 3.026663 2.502291 3.722123 1.400382 22 C 5.972685 4.403889 3.774465 2.455440 2.420775 23 C 6.316260 5.197073 4.265627 1.438717 2.791342 24 C 5.538581 4.937291 3.764351 2.456650 2.420234 25 C 4.154307 3.756811 2.486502 3.724373 1.399728 26 C 3.861528 6.237675 5.764882 10.338646 6.787227 27 C 4.890996 7.260247 6.598828 10.626962 7.436415 28 C 6.141499 8.544426 7.948745 11.976801 8.818223 29 C 6.575618 8.973492 8.566964 12.993194 9.585392 30 C 5.852707 8.172990 7.947438 12.766190 9.097028 31 C 4.503405 6.807096 6.584411 11.502306 7.754229 32 H 6.765171 7.987431 7.079936 8.921695 7.171893 33 H 5.695447 7.607685 7.195571 11.282158 8.062638 34 H 2.528597 4.285038 3.268254 7.144370 3.860614 35 H 2.120204 4.255056 4.326944 9.806608 5.702772 36 H 3.490095 1.079662 2.208108 6.599673 2.933984 37 H 4.817169 2.738428 2.724065 4.589789 2.159493 38 H 6.862801 5.072327 4.650898 2.670713 3.405995 39 H 6.184628 5.877629 4.636229 2.672975 3.405275 40 H 3.772194 4.022553 2.682771 4.600786 2.148847 41 H 4.930734 7.192731 6.354897 9.899629 7.007734 42 H 7.641418 10.040518 9.645605 14.019810 10.659512 43 H 6.483966 8.708285 8.626727 13.635174 9.850060 44 H 3.354173 5.081558 4.947950 9.821569 6.066600 45 H 2.562943 3.917244 3.497401 8.054335 4.422365 46 H 2.755920 4.794813 4.180337 8.563342 5.076362 47 H 2.696831 4.495044 4.398514 9.429390 5.584027 48 H 3.437351 5.711746 5.402554 10.237572 6.526037 21 22 23 24 25 21 C 0.000000 22 C 1.385822 0.000000 23 C 2.407487 1.399491 0.000000 24 C 2.789021 2.426281 1.398543 0.000000 25 C 2.415492 2.790512 2.408482 1.387004 0.000000 26 C 8.043976 9.095302 9.064660 7.974337 6.757390 27 C 8.753696 9.675563 9.449541 8.246396 7.150928 28 C 10.135480 11.061967 10.819595 9.598899 8.523069 29 C 10.860859 11.886315 11.773401 10.611627 9.455953 30 C 10.304109 11.426251 11.474090 10.408325 9.168024 31 C 8.939536 10.082261 10.184390 9.166560 7.897608 32 H 7.961481 8.409818 8.122317 7.342179 6.832969 33 H 9.074359 10.042601 10.102556 9.204830 8.143710 34 H 5.179026 6.061213 5.892628 4.777440 3.602338 35 H 6.795756 8.068046 8.396392 7.547400 6.171040 36 H 2.926238 4.245352 5.259350 5.274096 4.278191 37 H 1.084919 2.136598 3.387664 3.873684 3.401832 38 H 2.150549 1.084097 2.154396 3.406132 3.874548 39 H 3.873146 3.406325 2.153532 1.084160 2.151070 40 H 3.395358 3.874301 3.393735 2.146863 1.083831 41 H 8.346647 9.153982 8.794082 7.535897 6.541437 42 H 11.940598 12.956673 12.818192 11.637396 10.501587 43 H 11.006194 12.180328 12.314499 11.298474 10.026338 44 H 7.009811 8.170417 8.493576 7.737310 6.503313 45 H 5.354460 6.448466 6.740260 6.029040 4.845158 46 H 6.433736 7.419233 7.289224 6.132053 4.900415 47 H 6.785129 7.937619 8.078461 7.110165 5.798205 48 H 7.830439 8.931651 8.923171 7.811641 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.394088 0.000000 28 C 2.403939 1.386696 0.000000 29 C 2.823012 2.431744 1.385805 0.000000 30 C 2.443686 2.791854 2.383567 1.391234 0.000000 31 C 1.394712 2.381877 2.720312 2.392716 1.384523 32 H 5.559456 5.489725 6.288520 7.070880 7.125300 33 H 3.023665 3.474705 3.842809 3.850806 3.438826 34 H 3.200932 3.614589 5.000958 5.882758 5.640111 35 H 2.739621 4.020372 4.968550 5.018167 4.061896 36 H 7.288568 8.333960 9.611414 10.006657 9.159552 37 H 8.325753 9.173684 10.536573 11.145129 10.464844 38 H 10.067714 10.692661 12.078858 12.871392 12.364747 39 H 8.215991 8.306820 9.612522 10.720251 10.656617 40 H 5.950237 6.228658 7.581870 8.567252 8.372354 41 H 2.149568 1.082338 2.148082 3.406202 3.874035 42 H 3.905941 3.404259 2.143548 1.083277 2.166852 43 H 3.409215 3.874868 3.382507 2.167406 1.083671 44 H 2.732431 3.970373 4.894575 4.944689 4.015155 45 H 3.456323 4.470862 5.686728 6.108036 5.410790 46 H 3.350495 3.703008 4.814115 5.530145 5.300854 47 H 4.011208 4.738131 5.668116 6.001975 5.446018 48 H 2.670070 3.182467 3.949124 4.294567 3.925146 31 32 33 34 35 31 C 0.000000 32 H 6.418153 0.000000 33 H 2.992457 4.162024 0.000000 34 H 4.436630 4.862873 4.853629 0.000000 35 H 2.791648 7.124064 4.752213 3.541860 0.000000 36 H 7.798283 8.806818 8.537972 5.323984 5.198299 37 H 9.082767 8.425531 9.243031 5.706020 6.799967 38 H 11.007775 9.174155 10.884094 7.083650 8.937506 39 H 9.486282 7.381287 9.486252 5.055282 8.092460 40 H 7.157350 6.448652 7.553540 2.814666 5.629189 41 H 3.371398 5.128037 4.042753 3.179068 4.515196 42 H 3.388391 7.834747 4.611942 6.934997 6.025920 43 H 2.133654 7.924419 3.976071 6.558098 4.528858 44 H 2.785124 5.162857 2.717452 3.615219 2.595563 45 H 4.093636 4.587895 3.808336 2.507204 3.089910 46 H 4.294048 7.284426 6.152540 2.665260 3.062199 47 H 4.448208 8.523817 6.767983 3.942101 2.518465 48 H 3.120797 7.771674 5.644160 3.757225 2.484911 36 37 38 39 40 36 H 0.000000 37 H 2.310830 0.000000 38 H 4.712562 2.467076 0.000000 39 H 6.288181 4.957762 4.297555 0.000000 40 H 4.745749 4.295140 4.958357 2.482344 0.000000 41 H 8.269457 8.879645 10.194107 7.491465 5.571788 42 H 11.069008 12.228271 13.945847 11.707562 9.593780 43 H 9.642467 11.080599 13.085190 11.601518 9.275505 44 H 5.970085 7.005069 8.972219 8.267460 6.075589 45 H 4.825271 5.458175 7.269073 6.604308 4.537411 46 H 5.807176 6.869191 8.447706 6.360279 4.012971 47 H 5.387660 6.975017 8.873104 7.526498 5.129254 48 H 6.709967 8.108907 9.924256 8.078643 5.685076 41 42 43 44 45 41 H 0.000000 42 H 4.286290 0.000000 43 H 4.957145 2.531948 0.000000 44 H 4.462859 5.941256 4.488310 0.000000 45 H 4.550861 7.162898 6.057595 1.779488 0.000000 46 H 3.532087 6.495012 6.137259 4.755937 4.368290 47 H 4.903766 6.924684 6.030560 4.929585 4.843702 48 H 3.521087 5.198983 4.637144 4.447559 4.747055 46 47 48 46 H 0.000000 47 H 1.777278 0.000000 48 H 1.775054 1.773720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368835 0.0723255 0.0649613 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.98143 -25.28691 -25.26897 -19.64678 -14.85035 Alpha occ. eigenvalues -- -14.79185 -14.78439 -14.76987 -14.74912 -10.65120 Alpha occ. eigenvalues -- -10.64534 -10.64388 -10.63982 -10.61398 -10.61338 Alpha occ. eigenvalues -- -10.60472 -10.60422 -10.60330 -10.59488 -10.59172 Alpha occ. eigenvalues -- -10.58973 -10.58781 -10.58539 -10.58370 -10.58234 Alpha occ. eigenvalues -- -10.57837 -10.57818 -10.57480 -10.57407 -10.56990 Alpha occ. eigenvalues -- -10.55188 -8.32778 -6.24749 -6.24525 -6.24341 Alpha occ. eigenvalues -- -1.38269 -1.36937 -1.19850 -1.16523 -1.10382 Alpha occ. eigenvalues -- -1.02116 -1.01116 -0.99099 -0.98989 -0.94933 Alpha occ. eigenvalues -- -0.93332 -0.91896 -0.90457 -0.88080 -0.87014 Alpha occ. eigenvalues -- -0.86154 -0.84024 -0.83154 -0.76974 -0.75260 Alpha occ. eigenvalues -- -0.73765 -0.72815 -0.71874 -0.70767 -0.69662 Alpha occ. eigenvalues -- -0.68003 -0.67753 -0.64703 -0.64413 -0.63240 Alpha occ. eigenvalues -- -0.62312 -0.61976 -0.60523 -0.60014 -0.58404 Alpha occ. eigenvalues -- -0.57938 -0.57190 -0.56279 -0.55639 -0.54704 Alpha occ. eigenvalues -- -0.53959 -0.53607 -0.53342 -0.52565 -0.51863 Alpha occ. eigenvalues -- -0.51119 -0.50906 -0.50686 -0.49923 -0.49697 Alpha occ. eigenvalues -- -0.48330 -0.48110 -0.47651 -0.47182 -0.46632 Alpha occ. eigenvalues -- -0.45724 -0.44926 -0.44765 -0.44199 -0.43536 Alpha occ. eigenvalues -- -0.43327 -0.42812 -0.42112 -0.41569 -0.41225 Alpha occ. eigenvalues -- -0.39985 -0.39926 -0.37393 -0.36502 -0.35716 Alpha occ. eigenvalues -- -0.34907 -0.34668 -0.34516 -0.33124 -0.32492 Alpha occ. eigenvalues -- -0.31486 -0.30259 -0.28873 Alpha virt. eigenvalues -- -0.03801 -0.00527 0.00583 0.01289 0.02703 Alpha virt. eigenvalues -- 0.03835 0.05460 0.07136 0.08206 0.10525 Alpha virt. eigenvalues -- 0.11054 0.12092 0.13024 0.13760 0.14445 Alpha virt. eigenvalues -- 0.14994 0.15903 0.16449 0.16744 0.17349 Alpha virt. eigenvalues -- 0.18402 0.18685 0.19343 0.19619 0.20200 Alpha virt. eigenvalues -- 0.20642 0.20800 0.21351 0.21507 0.21927 Alpha virt. eigenvalues -- 0.22376 0.22716 0.23316 0.23970 0.24817 Alpha virt. eigenvalues -- 0.25795 0.26368 0.26713 0.27585 0.28216 Alpha virt. eigenvalues -- 0.28832 0.29456 0.29987 0.30663 0.32030 Alpha virt. eigenvalues -- 0.32266 0.32987 0.33772 0.34642 0.35851 Alpha virt. eigenvalues -- 0.36086 0.36754 0.37640 0.38425 0.39584 Alpha virt. eigenvalues -- 0.40268 0.41967 0.42616 0.43941 0.44453 Alpha virt. eigenvalues -- 0.47300 0.48069 0.48192 0.50512 0.51439 Alpha virt. eigenvalues -- 0.52609 0.53154 0.53731 0.54353 0.55142 Alpha virt. eigenvalues -- 0.55820 0.56503 0.56803 0.57099 0.57630 Alpha virt. eigenvalues -- 0.57991 0.58633 0.59083 0.59827 0.60426 Alpha virt. eigenvalues -- 0.60570 0.61343 0.61860 0.61870 0.62352 Alpha virt. eigenvalues -- 0.62533 0.62971 0.63245 0.63983 0.64137 Alpha virt. eigenvalues -- 0.64320 0.64652 0.65195 0.66090 0.66719 Alpha virt. eigenvalues -- 0.67714 0.68116 0.69263 0.69638 0.70151 Alpha virt. eigenvalues -- 0.70802 0.70956 0.71671 0.72789 0.73360 Alpha virt. eigenvalues -- 0.73968 0.74784 0.75093 0.76088 0.77299 Alpha virt. eigenvalues -- 0.77403 0.77754 0.78360 0.79544 0.80735 Alpha virt. eigenvalues -- 0.80928 0.81724 0.82474 0.82541 0.83211 Alpha virt. eigenvalues -- 0.83411 0.83795 0.84440 0.85088 0.85875 Alpha virt. eigenvalues -- 0.86382 0.86443 0.87022 0.87494 0.88352 Alpha virt. eigenvalues -- 0.88391 0.89174 0.89387 0.89595 0.90317 Alpha virt. eigenvalues -- 0.91205 0.91562 0.92221 0.92369 0.92552 Alpha virt. eigenvalues -- 0.93057 0.93720 0.94408 0.95294 0.95793 Alpha virt. eigenvalues -- 0.96385 0.96605 0.97668 0.98151 0.98507 Alpha virt. eigenvalues -- 0.99401 1.00054 1.00414 1.01766 1.02887 Alpha virt. eigenvalues -- 1.03783 1.04561 1.05351 1.05771 1.05958 Alpha virt. eigenvalues -- 1.07595 1.09543 1.10285 1.12323 1.13742 Alpha virt. eigenvalues -- 1.14622 1.14660 1.15074 1.16365 1.17069 Alpha virt. eigenvalues -- 1.17703 1.19368 1.19751 1.21314 1.21514 Alpha virt. eigenvalues -- 1.22802 1.23727 1.24710 1.25125 1.26738 Alpha virt. eigenvalues -- 1.28015 1.28968 1.29139 1.30482 1.30915 Alpha virt. eigenvalues -- 1.31817 1.33201 1.34134 1.34901 1.36484 Alpha virt. eigenvalues -- 1.37044 1.38256 1.38776 1.40165 1.40943 Alpha virt. eigenvalues -- 1.41311 1.41950 1.42463 1.42971 1.43198 Alpha virt. eigenvalues -- 1.43373 1.44063 1.44704 1.44876 1.46887 Alpha virt. eigenvalues -- 1.47180 1.47760 1.48917 1.49702 1.50981 Alpha virt. eigenvalues -- 1.51002 1.52542 1.54165 1.54603 1.55342 Alpha virt. eigenvalues -- 1.56020 1.56936 1.57090 1.58556 1.58934 Alpha virt. eigenvalues -- 1.59593 1.61164 1.63009 1.63623 1.66115 Alpha virt. eigenvalues -- 1.67637 1.69944 1.70749 1.71536 1.73060 Alpha virt. eigenvalues -- 1.73813 1.77028 1.79407 1.79548 1.79628 Alpha virt. eigenvalues -- 1.80506 1.81314 1.81810 1.83183 1.84036 Alpha virt. eigenvalues -- 1.84232 1.84909 1.86055 1.87083 1.87493 Alpha virt. eigenvalues -- 1.87707 1.88993 1.89171 1.89837 1.90144 Alpha virt. eigenvalues -- 1.91049 1.91432 1.92824 1.94082 1.94762 Alpha virt. eigenvalues -- 1.95953 1.96185 1.96973 1.97508 1.97610 Alpha virt. eigenvalues -- 1.98258 1.98397 1.99497 1.99702 2.00346 Alpha virt. eigenvalues -- 2.00848 2.00880 2.01875 2.02041 2.02821 Alpha virt. eigenvalues -- 2.04392 2.05404 2.05459 2.06944 2.08358 Alpha virt. eigenvalues -- 2.09090 2.09521 2.10504 2.10869 2.11523 Alpha virt. eigenvalues -- 2.12717 2.13375 2.13898 2.14690 2.14882 Alpha virt. eigenvalues -- 2.15567 2.17052 2.18387 2.18787 2.19969 Alpha virt. eigenvalues -- 2.20830 2.21931 2.23614 2.25229 2.26023 Alpha virt. eigenvalues -- 2.26282 2.27034 2.28191 2.29222 2.30153 Alpha virt. eigenvalues -- 2.30444 2.31283 2.31329 2.32155 2.33285 Alpha virt. eigenvalues -- 2.33735 2.35082 2.35328 2.35802 2.36184 Alpha virt. eigenvalues -- 2.37594 2.38207 2.38581 2.39402 2.40067 Alpha virt. eigenvalues -- 2.41445 2.41952 2.42709 2.43170 2.43891 Alpha virt. eigenvalues -- 2.44512 2.45668 2.46546 2.46740 2.47952 Alpha virt. eigenvalues -- 2.49583 2.50530 2.51281 2.51432 2.52208 Alpha virt. eigenvalues -- 2.52966 2.53882 2.54691 2.55060 2.55975 Alpha virt. eigenvalues -- 2.57535 2.58387 2.59797 2.60189 2.60286 Alpha virt. eigenvalues -- 2.61159 2.61518 2.64345 2.64794 2.65660 Alpha virt. eigenvalues -- 2.66187 2.66540 2.67029 2.67164 2.67357 Alpha virt. eigenvalues -- 2.68399 2.70174 2.70563 2.71342 2.71726 Alpha virt. eigenvalues -- 2.73558 2.74518 2.76035 2.77169 2.77578 Alpha virt. eigenvalues -- 2.78712 2.78956 2.81456 2.82761 2.84545 Alpha virt. eigenvalues -- 2.85532 2.85873 2.86264 2.87173 2.88633 Alpha virt. eigenvalues -- 2.90228 2.91838 2.92351 2.93830 2.95835 Alpha virt. eigenvalues -- 2.97113 2.98090 3.02719 3.03831 3.04804 Alpha virt. eigenvalues -- 3.06710 3.07589 3.09154 3.11502 3.13991 Alpha virt. eigenvalues -- 3.16583 3.17109 3.18767 3.19094 3.20811 Alpha virt. eigenvalues -- 3.22096 3.23176 3.26258 3.28026 3.31570 Alpha virt. eigenvalues -- 3.34725 3.35524 3.37014 3.38327 3.43978 Alpha virt. eigenvalues -- 3.44782 3.46445 3.47299 3.49394 3.49993 Alpha virt. eigenvalues -- 3.50057 3.57313 3.58303 3.77825 3.79363 Alpha virt. eigenvalues -- 3.82170 3.99356 4.05322 4.06842 4.07702 Alpha virt. eigenvalues -- 4.10697 4.12764 4.13741 4.16212 4.16849 Alpha virt. eigenvalues -- 4.19706 4.23489 4.26687 4.27743 4.31859 Alpha virt. eigenvalues -- 4.35510 4.39749 4.41351 4.43086 4.44779 Alpha virt. eigenvalues -- 4.46840 4.48213 4.53792 4.64252 4.65062 Alpha virt. eigenvalues -- 4.69546 4.76105 4.87505 4.91204 5.33000 Alpha virt. eigenvalues -- 5.78055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.286451 -0.000077 0.000000 -0.000325 -0.000010 -0.000002 2 F -0.000077 9.113296 0.000000 0.000018 -0.000060 -0.000001 3 F 0.000000 0.000000 9.096074 0.000000 -0.000000 -0.000000 4 O -0.000325 0.000018 0.000000 8.250394 -0.003876 0.002684 5 N -0.000010 -0.000060 -0.000000 -0.003876 6.783338 0.283078 6 N -0.000002 -0.000001 -0.000000 0.002684 0.283078 6.786037 7 N -0.000000 -0.000000 0.000000 -0.000061 -0.084805 -0.069643 8 N -0.087106 -0.000000 0.000000 -0.014759 0.000006 -0.000043 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000388 -0.125260 0.480431 11 C 0.000000 0.000015 -0.000001 0.000792 0.370427 -0.111203 12 C 0.001548 -0.006787 0.000000 -0.060632 0.246622 -0.053801 13 C 0.001253 0.003212 -0.000031 0.236937 -0.058362 -0.002712 14 C -0.057802 -0.008467 0.000000 -0.052169 0.004228 -0.000005 15 C 0.000348 -0.000057 -0.000000 -0.005876 -0.000103 0.000000 16 C 0.331715 0.000277 -0.000000 -0.008573 0.000091 -0.000041 17 C 0.317789 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.080151 0.000000 0.000000 0.000419 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003882 -0.000000 -0.000000 0.000069 -0.000000 -0.000003 21 C 0.000238 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000015 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000041 0.000000 -0.000000 -0.000090 0.000000 0.000002 26 C -0.000205 -0.064322 0.003434 -0.055429 -0.005338 -0.000016 27 C 0.000004 0.002694 -0.040008 -0.008869 0.000753 0.000031 28 C 0.000000 -0.000026 0.286984 0.000663 -0.000004 0.000002 29 C 0.000000 0.002756 -0.044695 -0.000008 0.000022 0.000000 30 C -0.000001 -0.044214 0.003192 -0.000056 0.000003 0.000001 31 C -0.000028 0.278485 0.000144 0.002899 -0.001343 -0.000009 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005415 -0.048963 33 H -0.000000 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-0.000221 0.012767 0.000137 -0.000005 -0.000001 0.000034 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003300 -0.002384 0.011114 0.000197 0.000015 5 N -0.000000 -0.033838 -0.034101 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002933 0.005119 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000110 -0.000202 0.000000 0.000000 -0.000000 8 N 0.000000 0.000210 0.002431 0.004306 -0.000277 0.000112 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000216 -0.000012 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000144 0.003974 -0.000000 -0.000000 0.000001 12 C 0.000006 0.373591 0.382345 0.000437 -0.000072 0.000065 13 C -0.000128 -0.034040 -0.035114 -0.007060 0.004728 -0.008906 14 C 0.000001 0.001550 -0.009506 -0.035577 -0.031471 -0.031210 15 C 0.000001 -0.000100 0.000021 0.391737 0.387389 0.386870 16 C -0.000000 0.000351 0.004698 -0.008553 -0.003517 0.005861 17 C 0.000000 0.000000 -0.000096 -0.000005 -0.000101 0.000001 18 C -0.000000 -0.000014 0.000762 0.000056 -0.000035 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000038 -0.000007 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005731 -0.009470 0.005858 -0.001731 0.000055 0.007878 27 C 0.000227 -0.000150 -0.000077 0.000438 0.000015 0.000125 28 C 0.002632 0.000009 0.000000 0.000001 0.000001 -0.000094 29 C -0.027868 -0.000013 -0.000000 -0.000000 -0.000000 -0.000022 30 C 0.366321 0.000272 -0.000001 0.000004 -0.000000 -0.000069 31 C -0.027373 0.000325 0.000050 0.000046 0.000056 0.001313 32 H 0.000000 0.000005 -0.000017 -0.000000 -0.000000 -0.000000 33 H 0.000022 0.000740 -0.000086 -0.000000 0.000000 0.000000 34 H -0.000000 0.000092 0.002838 0.000038 -0.000044 -0.000029 35 H 0.000004 0.000820 0.000127 0.004676 -0.003336 -0.003193 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000023 -0.000015 0.000034 0.000002 -0.000000 42 H -0.004606 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.522930 0.000004 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000004 0.536501 -0.019347 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.019347 0.525181 -0.000010 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000010 0.541991 -0.026215 -0.024536 47 H -0.000000 -0.000001 -0.000002 -0.026215 0.561167 -0.025737 48 H -0.000001 -0.000006 -0.000002 -0.024536 -0.025737 0.551589 Mulliken charges: 1 1 S 0.310832 2 F -0.304108 3 F -0.302922 4 O -0.602510 5 N -0.298667 6 N -0.279687 7 N -0.503782 8 N -0.522624 9 N -0.486357 10 C 0.197783 11 C 0.278649 12 C -0.091450 13 C 0.267495 14 C -0.151782 15 C -0.338709 16 C 0.061911 17 C -0.384591 18 C 0.255462 19 C 0.249952 20 C 0.071706 21 C -0.147941 22 C -0.108233 23 C 0.050499 24 C -0.104263 25 C -0.136549 26 C -0.040228 27 C -0.168375 28 C 0.351421 29 C -0.173448 30 C -0.169147 31 C 0.302680 32 H 0.153816 33 H 0.166643 34 H 0.361223 35 H 0.147016 36 H 0.191272 37 H 0.142336 38 H 0.164932 39 H 0.166777 40 H 0.159437 41 H 0.183198 42 H 0.162632 43 H 0.162330 44 H 0.163640 45 H 0.168407 46 H 0.148615 47 H 0.134526 48 H 0.140184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310832 2 F -0.304108 3 F -0.302922 4 O -0.241288 5 N -0.298667 6 N -0.279687 7 N -0.503782 8 N -0.522624 9 N -0.486357 10 C 0.351599 11 C 0.445292 12 C 0.240597 13 C 0.267495 14 C -0.004766 15 C 0.084616 16 C 0.061911 17 C -0.193319 18 C 0.255462 19 C 0.249952 20 C 0.071706 21 C -0.005605 22 C 0.056700 23 C 0.050499 24 C 0.062514 25 C 0.022888 26 C -0.040228 27 C 0.014823 28 C 0.351421 29 C -0.010816 30 C -0.006817 31 C 0.302680 Electronic spatial extent (au): = 99922.9687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2172 Y= 0.4131 Z= -2.5999 Tot= 9.5857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.9832 YY= -195.8104 ZZ= -223.2444 XY= -76.5354 XZ= -70.0361 YZ= -6.4368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3628 YY= 9.5356 ZZ= -17.8984 XY= -76.5354 XZ= -70.0361 YZ= -6.4368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -264.2855 YYY= -5048.8117 ZZZ= -3757.6327 XYY= -815.8162 XXY= -1652.0883 XXZ= -1170.5981 XZZ= -812.0727 YZZ= -1542.6601 YYZ= -1192.3957 XYZ= -434.2432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3975.2801 YYYY= -92249.7986 ZZZZ= -56909.1669 XXXY= -1978.8532 XXXZ= -2501.3878 YYYX= -9800.8519 YYYZ= -26716.5084 ZZZX= -10453.3090 ZZZY= -23531.4747 XXYY= -15876.8332 XXZZ= -10393.4875 YYZZ= -21612.0856 XXYZ= -8232.1933 YYXZ= -3938.4759 ZZXY= -4381.7973 N-N= 3.127224345045D+03 E-N=-1.045450550580D+04 KE= 1.782449427503D+03 A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jan 10 09:58:28 2024. Job cpu time: 2 days 4 hours 9 minutes 27.3 seconds. Elapsed time: 0 days 13 hours 3 minutes 59.9 seconds. File lengths (MBytes): RWF= 300 Int= 0 D2E= 0 Chk= 27 Scr= 1